From fd6a601ee27063d1857445796387bccb6f8b0fd6 Mon Sep 17 00:00:00 2001 From: Xing Zhang Date: Fri, 11 Oct 2024 10:50:37 -0700 Subject: [PATCH 01/35] add link to news page --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 48a95d0d73..52649d1169 100644 --- a/README.md +++ b/README.md @@ -14,6 +14,7 @@ Python-based Simulations of Chemistry Framework * [Documentation](http://www.pyscf.org) * [Installation](#installation) * [Features](../master/FEATURES) +* [News](https://pyscf.org/news.html): **2nd PySCF Developers Meeting!** # Installation From c305a63d75bedf031f83f43ffb306a981307744d Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Thu, 17 Oct 2024 16:06:11 +0300 Subject: [PATCH 02/35] Fix an error in the native interface to the Basis Set Exchange introduced in commit 430a9dbcf5990e20a65fcc973daddd6b3ee50270 and add an example of its use. --- examples/gto/31-basis_set_exchange.py | 16 ++++++++++++++++ pyscf/gto/basis/__init__.py | 6 ++---- 2 files changed, 18 insertions(+), 4 deletions(-) diff --git a/examples/gto/31-basis_set_exchange.py b/examples/gto/31-basis_set_exchange.py index 81b6f4eed0..534620a06c 100644 --- a/examples/gto/31-basis_set_exchange.py +++ b/examples/gto/31-basis_set_exchange.py @@ -14,6 +14,22 @@ a local copy of the Basis Set Exchange. ''' +# PySCF has a native interface to the Basis Set Exchange, which is +# used as a fall-through if the basis set was not found within PySCF +# itself +mol = gto.M( + atom = ''' +N 0.6683566134 0.2004327755 0.0000000000 +H 0.9668193796 -0.3441960976 0.8071193402 +H 0.9668193796 -0.3441960976 -0.8071193402 +F -0.7347916126 -0.0467759204 0.0000000000 +''', + basis = 'HGBSP1-7', + verbose = 4 +) + + +# One can also use the Basis Set Exchange in a more direct fashion mol = gto.M( atom = ''' N 0.6683566134 0.2004327755 0.0000000000 diff --git a/pyscf/gto/basis/__init__.py b/pyscf/gto/basis/__init__.py index 6646f9c732..303a0f317f 100644 --- a/pyscf/gto/basis/__init__.py +++ b/pyscf/gto/basis/__init__.py @@ -647,8 +647,7 @@ def load(filename_or_basisname, symb, optimize=OPTIMIZE_CONTRACTION): filename_or_basisname, elements=symb) except KeyError: raise BasisNotFoundError(filename_or_basisname) - else: - return bse._orbital_basis(bse_obj)[0] + return bse._orbital_basis(bse_obj)[0][symb] raise BasisNotFoundError(f'Unknown basis format or basis name for {filename_or_basisname}') @@ -701,8 +700,7 @@ def load_ecp(filename_or_basisname, symb): filename_or_basisname, elements=symb) except KeyError: raise BasisNotFoundError(filename_or_basisname) - else: - return bse._ecp_basis(bse_obj)[0] + return bse._ecp_basis(bse_obj)[0][symb] raise BasisNotFoundError('Unknown ECP format or ECP name') From 0ada19a297366eff0b5b0b4467e3ef290a7f9cf6 Mon Sep 17 00:00:00 2001 From: Xubo Wang <34044625+xubwa@users.noreply.github.com> Date: Fri, 18 Oct 2024 20:51:00 -0400 Subject: [PATCH 03/35] integral screening for gaunt and breit term (#2437) * integral screening for gaunt and breit term * Revert to use g_lssl integral it self to screen gaunt. Since the q_cond for g_lssl and g_lsls are not symmetry, a asymmetry q_cond is added. * mf object is reinitialized at line 241, if not, the previously initialized VHFOpt for gaunt will be used for breit as well and will thus cause wrong result. * trim whitespace --- pyscf/lib/vhf/rkb_screen.c | 139 +++++++++++++++++++++++++++++++++++++ pyscf/scf/dhf.py | 102 +++++++++++++++++++-------- pyscf/scf/test/test_dhf.py | 1 + 3 files changed, 214 insertions(+), 28 deletions(-) diff --git a/pyscf/lib/vhf/rkb_screen.c b/pyscf/lib/vhf/rkb_screen.c index 4ff0063140..223d1a64bb 100644 --- a/pyscf/lib/vhf/rkb_screen.c +++ b/pyscf/lib/vhf/rkb_screen.c @@ -32,6 +32,9 @@ #define SL 2 #define LS 3 +#define GAUNT_LL 0 +#define GAUNT_SS 1 +#define GAUNT_LS 2 // in gaunt_lssl screening, put order to ll, ss, ls int int2e_spinor(); int int2e_spsp1spsp2_spinor(); @@ -148,6 +151,61 @@ int CVHFrkbssll_vkscreen(int *shls, CVHFOpt *opt, } +int CVHFrkb_gaunt_lsls_prescreen(int *shls, CVHFOpt *opt, + int *atm, int *bas, double *env) +{ + if (opt == NULL) { + return 1; // no screen + } + int i = shls[0]; + int j = shls[1]; + int k = shls[2]; + int l = shls[3]; + int n = opt->nbas; + assert(opt->q_cond); + assert(opt->dm_cond); + assert(i < n); + assert(j < n); + assert(k < n); + assert(l < n); + double qijkl = opt->q_cond[i*n+j] * opt->q_cond[k*n+l]; + double dmin = opt->direct_scf_cutoff / qijkl; + return qijkl > opt->direct_scf_cutoff + &&((opt->dm_cond[k*n+l] > dmin) + || (opt->dm_cond[j*n+k] > dmin)); +} + + +// +int CVHFrkb_gaunt_lssl_prescreen(int *shls, CVHFOpt *opt, + int *atm, int *bas, double *env) +{ + if (opt == NULL) { + return 1; // no screen + } + int i = shls[0]; + int j = shls[1]; + int k = shls[2]; + int l = shls[3]; + int n = opt->nbas; + assert(opt->q_cond); + assert(opt->dm_cond); + assert(i < n); + assert(j < n); + assert(k < n); + assert(l < n); + double *dmll = opt->dm_cond + n*n*GAUNT_LL; + double *dmss = opt->dm_cond + n*n*GAUNT_SS; + double *dmls = opt->dm_cond + n*n*GAUNT_LS; + double qijkl = opt->q_cond[i*n+j] * opt->q_cond[k*n+l]; + double dmin = opt->direct_scf_cutoff / qijkl; + return qijkl > opt->direct_scf_cutoff + &&((dmll[j*n+k] > dmin) // dmss_ji + || (dmss[l*n+i] > dmin) // dmll_lk + || (dmls[l*n+k] > dmin)); // dmls_lk +} + + void CVHFrkb_q_cond(int (*intor)(), CINTOpt *cintopt, double *qcond, int *ao_loc, int *atm, int natm, int *bas, int nbas, double *env) @@ -194,6 +252,67 @@ void CVHFrkb_q_cond(int (*intor)(), CINTOpt *cintopt, double *qcond, } } + +void CVHFrkb_asym_q_cond(int (*intor)(), CINTOpt *cintopt, double *qcond, + int *ao_loc, int *atm, int natm, + int *bas, int nbas, double *env) +{ + int shls_slice[] = {0, nbas}; + const int cache_size = GTOmax_cache_size(intor, shls_slice, 1, + atm, natm, bas, nbas, env); +#pragma omp parallel +{ + double qtmp, tmp; + int i, j, ij, di, dj, ish, jsh; + int shls[4]; + double *cache = malloc(sizeof(double) * cache_size); + di = 0; + for (ish = 0; ish < nbas; ish++) { + dj = ao_loc[ish+1] - ao_loc[ish]; + di = MAX(di, dj); + } + double complex *buf = malloc(sizeof(double complex) * di*di*di*di); +#pragma omp for schedule(dynamic, 4) + for (ij = 0; ij < nbas*(nbas+1)/2; ij++) { + ish = (int)(sqrt(2*ij+.25) - .5 + 1e-7); + jsh = ij - ish*(ish+1)/2; + di = ao_loc[ish+1] - ao_loc[ish]; + dj = ao_loc[jsh+1] - ao_loc[jsh]; + shls[0] = ish; + shls[1] = jsh; + shls[2] = ish; + shls[3] = jsh; + qtmp = 1e-100; + if (0 != (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + tmp = cabs(buf[i+di*j+di*dj*i+di*dj*di*j]); + qtmp = MAX(qtmp, tmp); + } } + qtmp = sqrt(qtmp); + } + qcond[ish*nbas+jsh] = qtmp; + shls[0] = jsh; + shls[1] = ish; + shls[2] = jsh; + shls[3] = ish; + qtmp = 1e-100; + if (0 != (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + tmp = cabs(buf[j+dj*i+dj*di*j+dj*di*dj*i]); + qtmp = MAX(qtmp, tmp); + } } + qtmp = sqrt(qtmp); + } + qcond[jsh*nbas+ish] = qtmp; + } + free(buf); + free(cache); +} +} + + void CVHFrkbllll_direct_scf(CVHFOpt *opt, int (*intor)(), CINTOpt *cintopt, int *ao_loc, int *atm, int natm, int *bas, int nbas, double *env) @@ -331,6 +450,26 @@ void CVHFrkbssll_dm_cond(double *dm_cond, double complex *dm, int nset, int *ao_ } } +// the current order of dmscond (dmls, dmll, dmss) is consistent to the +// second contraction in function _call_veff_gaunt_breit in dhf.py +void CVHFrkb_gaunt_lssl_dm_cond(double *dm_cond, double complex *dm, int nset, int *ao_loc, + int *atm, int natm, int *bas, int nbas, double *env) +{ + nset = nset / 3; + int n2c = CINTtot_cgto_spinor(bas, nbas); + size_t nbas2 = nbas * nbas; + double *dmcondll = dm_cond + (1+nset)*nbas2*GAUNT_LL; + double *dmcondss = dm_cond + (1+nset)*nbas2*GAUNT_SS; + double *dmcondls = dm_cond + (1+nset)*nbas2*GAUNT_LS; + double complex *dmll = dm + n2c*n2c*GAUNT_LL*nset; + double complex *dmss = dm + n2c*n2c*GAUNT_SS*nset; + double complex *dmls = dm + n2c*n2c*GAUNT_LS*nset; + + CVHFrkb_dm_cond(dmcondll, dmll, nset, ao_loc, atm, natm, bas, nbas, env); + CVHFrkb_dm_cond(dmcondss, dmss, nset, ao_loc, atm, natm, bas, nbas, env); + CVHFrkb_dm_cond(dmcondls, dmls, nset, ao_loc, atm, natm, bas, nbas, env); +} + // the current order of dmscond (dmll, dmss, dmsl) is consistent to the // function _call_veff_ssll in dhf.py void CVHFrkbssll_direct_scf_dm(CVHFOpt *opt, double complex *dm, int nset, diff --git a/pyscf/scf/dhf.py b/pyscf/scf/dhf.py index e8a4bb67b2..50b3ae1a68 100644 --- a/pyscf/scf/dhf.py +++ b/pyscf/scf/dhf.py @@ -61,7 +61,8 @@ def kernel(mf, conv_tol=1e-9, conv_tol_grad=None, else: dm = dm0 - mf._coulomb_level = 'LLLL' + if mf.init_guess != 'chkfile': + mf._coulomb_level = 'LLLL' cycles = 0 if dm0 is None and mf._coulomb_level.upper() == 'LLLL': scf_conv, e_tot, mo_energy, mo_coeff, mo_occ \ @@ -145,6 +146,7 @@ def get_jk_coulomb(mol, dm, hermi=1, coulomb_allow='SSSS', opt_llll=None, opt_ssll=None, opt_ssss=None, omega=None, verbose=None): log = logger.new_logger(mol, verbose) + t0 = (logger.process_clock(), logger.perf_counter()) if hermi == 0 and DEBUG: # J matrix is symmetrized in this function which is only true for @@ -155,29 +157,35 @@ def get_jk_coulomb(mol, dm, hermi=1, coulomb_allow='SSSS', if coulomb_allow.upper() == 'LLLL': log.debug('Coulomb integral: (LL|LL)') j1, k1 = _call_veff_llll(mol, dm, hermi, opt_llll) + log.timer_debug1('LLLL', *t0) n2c = j1.shape[1] vj = numpy.zeros_like(dm) vk = numpy.zeros_like(dm) - vj[...,:n2c,:n2c] = j1 - vk[...,:n2c,:n2c] = k1 + vj[..., :n2c, :n2c] = j1 + vk[..., :n2c, :n2c] = k1 elif coulomb_allow.upper() == 'SSLL' \ or coulomb_allow.upper() == 'LLSS': log.debug('Coulomb integral: (LL|LL) + (SS|LL)') vj, vk = _call_veff_ssll(mol, dm, hermi, opt_ssll) + t0 = log.timer_debug1('SSLL', *t0) j1, k1 = _call_veff_llll(mol, dm, hermi, opt_llll) + log.timer_debug1('LLLL', *t0) n2c = j1.shape[1] - vj[...,:n2c,:n2c] += j1 - vk[...,:n2c,:n2c] += k1 - else: # coulomb_allow == 'SSSS' + vj[..., :n2c, :n2c] += j1 + vk[..., :n2c, :n2c] += k1 + else: # coulomb_allow == 'SSSS' log.debug('Coulomb integral: (LL|LL) + (SS|LL) + (SS|SS)') vj, vk = _call_veff_ssll(mol, dm, hermi, opt_ssll) + t0 = log.timer_debug1('SSLL', *t0) j1, k1 = _call_veff_llll(mol, dm, hermi, opt_llll) + t0 = log.timer_debug1('LLLL', *t0) n2c = j1.shape[1] - vj[...,:n2c,:n2c] += j1 - vk[...,:n2c,:n2c] += k1 + vj[..., :n2c, :n2c] += j1 + vk[..., :n2c, :n2c] += k1 j1, k1 = _call_veff_ssss(mol, dm, hermi, opt_ssss) - vj[...,n2c:,n2c:] += j1 - vk[...,n2c:,n2c:] += k1 + log.timer_debug1('SSSS', *t0) + vj[..., n2c:, n2c:] += j1 + vk[..., n2c:, n2c:] += k1 return vj, vk get_jk = get_jk_coulomb @@ -477,6 +485,7 @@ class DHF(hf.SCF): with_breit = getattr(__config__, 'scf_dhf_SCF_with_breit', False) # corrections for small component when with_ssss is set to False ssss_approx = getattr(__config__, 'scf_dhf_SCF_ssss_approx', 'Visscher') + screening = True _keys = {'conv_tol', 'with_ssss', 'with_gaunt', 'with_breit', 'ssss_approx'} @@ -605,11 +614,34 @@ def set_vkscreen(opt, name): direct_scf_tol=self.direct_scf_tol) opt_ssll.q_cond = numpy.array([opt_llll.q_cond, opt_ssss.q_cond]) set_vkscreen(opt_ssll, 'CVHFrkbssll_vkscreen') + logger.timer(self, 'init_direct_scf_coulomb', *cpu0) + + opt_gaunt_lsls = None + opt_gaunt_lssl = None #TODO: prescreen for gaunt - opt_gaunt = None - logger.timer(self, 'init_direct_scf', *cpu0) - return opt_llll, opt_ssll, opt_ssss, opt_gaunt + if self.with_gaunt: + if self.with_breit: + # integral function int2e_breit_ssp1ssp2_spinor evaluates + # -1/2[alpha1*alpha2/r12 + (alpha1*r12)(alpha2*r12)/r12^3] + intor_prefix = 'int2e_breit_' + else: + # integral function int2e_ssp1ssp2_spinor evaluates only + # alpha1*alpha2/r12. Minus sign was not included. + intor_prefix = 'int2e_' + opt_gaunt_lsls = _VHFOpt(mol, intor_prefix + 'ssp1ssp2_spinor', + 'CVHFrkb_gaunt_lsls_prescreen', 'CVHFrkb_asym_q_cond', + 'CVHFrkb_dm_cond', + direct_scf_tol=self.direct_scf_tol/c1**2) + + opt_gaunt_lssl = _VHFOpt(mol, intor_prefix + 'ssp1sps2_spinor', + 'CVHFrkb_gaunt_lssl_prescreen', 'CVHFrkb_asym_q_cond', + 'CVHFrkb_dm_cond', + direct_scf_tol=self.direct_scf_tol/c1**2) + + logger.timer(self, 'init_direct_scf_gaunt_breit', *cpu0) + #return None, None, None, None, None + return opt_llll, opt_ssll, opt_ssss, opt_gaunt_lsls, opt_gaunt_lssl def get_jk(self, mol=None, dm=None, hermi=1, with_j=True, with_k=True, omega=None): @@ -622,13 +654,16 @@ def get_jk(self, mol=None, dm=None, hermi=1, with_j=True, with_k=True, self._opt[omega] = self.init_direct_scf(mol) vhfopt = self._opt.get(omega) if vhfopt is None: - opt_llll = opt_ssll = opt_ssss = opt_gaunt = None + opt_llll = opt_ssll = opt_ssss = opt_gaunt_lsls = opt_gaunt_lssl = None else: - opt_llll, opt_ssll, opt_ssss, opt_gaunt = vhfopt + opt_llll, opt_ssll, opt_ssss, opt_gaunt_lsls, opt_gaunt_lssl = vhfopt + if self.screening is False: + opt_llll = opt_ssll = opt_ssss = opt_gaunt_lsls = opt_gaunt_lssl = None + opt_gaunt = (opt_gaunt_lsls, opt_gaunt_lssl) vj, vk = get_jk_coulomb(mol, dm, hermi, self._coulomb_level, opt_llll, opt_ssll, opt_ssss, omega, log) - + t1 = log.timer_debug1('Coulomb', *t0) if self.with_breit: assert omega is None if ('SSSS' in self._coulomb_level.upper() or @@ -644,6 +679,7 @@ def get_jk(self, mol=None, dm=None, hermi=1, with_j=True, with_k=True, vj1, vk1 = _call_veff_gaunt_breit(mol, dm, hermi, opt_gaunt, False) vj += vj1 vk += vk1 + log.timer_debug1('Gaunt and Breit term', *t1) log.timer('vj and vk', *t0) return vj, vk @@ -927,6 +963,14 @@ def _call_veff_ssss(mol, dm, hermi=1, mf_opt=None): return _jk_triu_(mol, vj, vk, hermi) def _call_veff_gaunt_breit(mol, dm, hermi=1, mf_opt=None, with_breit=False): + if mf_opt is not None: + opt_gaunt_lsls, opt_gaunt_lssl = mf_opt + else: + opt_gaunt_lsls = opt_gaunt_lssl = None + + log = logger.new_logger(mol) + t0 = (logger.process_clock(), logger.perf_counter()) + if with_breit: # integral function int2e_breit_ssp1ssp2_spinor evaluates # -1/2[alpha1*alpha2/r12 + (alpha1*r12)(alpha2*r12)/r12^3] @@ -946,7 +990,7 @@ def _call_veff_gaunt_breit(mol, dm, hermi=1, mf_opt=None, with_breit=False): dmsl = dm[n2c:,:n2c].copy() dmll = dm[:n2c,:n2c].copy() dmss = dm[n2c:,n2c:].copy() - dms = [dmsl, dmsl, dmls, dmll, dmss] + dms = [dmsl, dmls, dmll, dmss] else: n_dm = len(dm) n2c = dm[0].shape[0] // 2 @@ -954,22 +998,24 @@ def _call_veff_gaunt_breit(mol, dm, hermi=1, mf_opt=None, with_breit=False): dmls = [dmi[:n2c,n2c:].copy() for dmi in dm] dmsl = [dmi[n2c:,:n2c].copy() for dmi in dm] dmss = [dmi[n2c:,n2c:].copy() for dmi in dm] - dms = dmsl + dmsl + dmls + dmll + dmss + dms = dmsl + dmls + dmll + dmss vj = numpy.zeros((n_dm,n2c*2,n2c*2), dtype=numpy.complex128) vk = numpy.zeros((n_dm,n2c*2,n2c*2), dtype=numpy.complex128) - jks = ('lk->s1ij',) * n_dm \ - + ('jk->s1il',) * n_dm - vx = _vhf.rdirect_bindm(intor_prefix+'ssp1ssp2_spinor', 's1', jks, dms[:n_dm*2], 1, - mol._atm, mol._bas, mol._env, mf_opt) - vj[:,:n2c,n2c:] = vx[:n_dm,:,:] - vk[:,:n2c,n2c:] = vx[n_dm:,:,:] + jks = ('lk->s1ij', 'jk->s1il') + vj_ls, vk_ls = _vhf.rdirect_mapdm(intor_prefix+'ssp1ssp2_spinor', 's1', jks, dms[:n_dm], 1, + mol._atm, mol._bas, mol._env, opt_gaunt_lsls) + vj[:,:n2c,n2c:] = vj_ls + vk[:,:n2c,n2c:] = vk_ls + t0 = log.timer_debug1('LSLS contribution', *t0) jks = ('lk->s1ij',) * n_dm \ + ('li->s1kj',) * n_dm \ + ('jk->s1il',) * n_dm - vx = _vhf.rdirect_bindm(intor_prefix+'ssp1sps2_spinor', 's1', jks, dms[n_dm*2:], 1, - mol._atm, mol._bas, mol._env, mf_opt) + vx = _vhf.rdirect_bindm(intor_prefix+'ssp1sps2_spinor', 's1', jks, dms[n_dm:], 1, + mol._atm, mol._bas, mol._env, opt_gaunt_lssl) + + t0 = log.timer_debug1('LSSL contribution', *t0) vj[:,:n2c,n2c:]+= vx[ :n_dm ,:,:] vk[:,n2c:,n2c:] = vx[n_dm :n_dm*2,:,:] vk[:,:n2c,:n2c] = vx[n_dm*2: ,:,:] @@ -1045,8 +1091,8 @@ def set_dm(self, dm, atm, bas, env): (1, 0, (1, 1)), ]} mol.build() -############## -# SCF result + ############## + # SCF result method = UHF(mol) energy = method.scf() #-2.38146942868 print(energy) diff --git a/pyscf/scf/test/test_dhf.py b/pyscf/scf/test/test_dhf.py index cde37f4b0a..07ee57229f 100644 --- a/pyscf/scf/test/test_dhf.py +++ b/pyscf/scf/test/test_dhf.py @@ -238,6 +238,7 @@ def test_get_jk_with_gaunt_breit_high_cost(self): vj0 = numpy.einsum('ijkl,xlk->xij', eri1, dm) vk0 = numpy.einsum('ijkl,xjk->xil', eri1, dm) + mf = scf.dhf.DHF(h4) mf.with_breit = True vj1, vk1 = mf.get_jk(h4, dm, hermi=1) self.assertTrue(numpy.allclose(vj0, vj1)) From 25eaa9572977b903de24d5c11ad345cecd744728 Mon Sep 17 00:00:00 2001 From: fishjojo Date: Wed, 9 Oct 2024 13:00:15 -0700 Subject: [PATCH 04/35] fix uccsd failing for empty active space --- pyscf/cc/ccsd.py | 2 ++ pyscf/cc/uccsd.py | 6 +++--- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/pyscf/cc/ccsd.py b/pyscf/cc/ccsd.py index c6270567ab..383b8a8969 100644 --- a/pyscf/cc/ccsd.py +++ b/pyscf/cc/ccsd.py @@ -611,6 +611,8 @@ def _contract_s1vvvv_t2(mycc, mol, vvvv, t2, out=None, verbose=None): # vvvv == None means AO-direct CCSD. It should redirect to # _contract_s4vvvv_t2(mycc, mol, vvvv, t2, out, verbose) assert (vvvv is not None) + if t2.size == 0: + return numpy.zeros_like(t2) time0 = logger.process_clock(), logger.perf_counter() log = logger.new_logger(mycc, verbose) diff --git a/pyscf/cc/uccsd.py b/pyscf/cc/uccsd.py index c23ebe7684..ff2fb79624 100644 --- a/pyscf/cc/uccsd.py +++ b/pyscf/cc/uccsd.py @@ -396,12 +396,12 @@ def vector_to_amplitudes(vector, nmo, nocc): nvir = nvira + nvirb nov = nocc * nvir size = nov + nocc*(nocc-1)//2*nvir*(nvir-1)//2 - if vector.size == size: + sizea = nocca * nvira + nocca*(nocca-1)//2*nvira*(nvira-1)//2 + sizeb = noccb * nvirb + noccb*(noccb-1)//2*nvirb*(nvirb-1)//2 + if vector.size == size and sizea > 0 and sizeb > 0: #return ccsd.vector_to_amplitudes_s4(vector, nmo, nocc) raise RuntimeError('Input vector is GCCSD vector') else: - sizea = nocca * nvira + nocca*(nocca-1)//2*nvira*(nvira-1)//2 - sizeb = noccb * nvirb + noccb*(noccb-1)//2*nvirb*(nvirb-1)//2 sections = np.cumsum([sizea, sizeb]) veca, vecb, t2ab = np.split(vector, sections) t1a, t2aa = ccsd.vector_to_amplitudes_s4(veca, nmoa, nocca) From bb9caf79b94cff1721a67c07a599a7754e0a4a06 Mon Sep 17 00:00:00 2001 From: Xing Zhang Date: Sat, 26 Oct 2024 13:13:21 -0700 Subject: [PATCH 05/35] add ccpy extension --- pyproject.toml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 2dbc77ead1..f1c1a0783f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -57,8 +57,9 @@ cppe = ["cppe"] pyqmc = ["pyqmc"] bse = ["basis-set-exchange"] dispersion = ["pyscf-dispersion"] +ccpy = ["coupled-cluster-py"] -all = ["pyscf[forge,geomopt,doci,properties,semiempirical,cppe,pyqmc,bse,dispersion]"] +all = ["pyscf[forge,geomopt,doci,properties,semiempirical,cppe,pyqmc,bse,dispersion,ccpy]"] # extras which should not be installed by "all" components cornell_shci = ["pyscf-cornell-shci"] From ed8c68d89f7af057670d0ae7c5d368400964a8dc Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Sun, 20 Oct 2024 08:43:18 -0700 Subject: [PATCH 06/35] Improve error message for ao2mo module (fix #2473) --- pyscf/ao2mo/__init__.py | 15 +++++++++++++-- pyscf/solvent/__init__.py | 6 +++--- 2 files changed, 16 insertions(+), 5 deletions(-) diff --git a/pyscf/ao2mo/__init__.py b/pyscf/ao2mo/__init__.py index 7ea93a4e6c..fbe646eb56 100644 --- a/pyscf/ao2mo/__init__.py +++ b/pyscf/ao2mo/__init__.py @@ -31,6 +31,7 @@ import tempfile import numpy import h5py +from pyscf import gto from pyscf.ao2mo import incore from pyscf.ao2mo import outcore from pyscf.ao2mo import r_outcore @@ -143,7 +144,7 @@ def full(eri_or_mol, mo_coeff, erifile=None, dataname='eri_mo', intor='int2e', ''' if isinstance(eri_or_mol, numpy.ndarray): return incore.full(eri_or_mol, mo_coeff, *args, **kwargs) - else: + elif isinstance(eri_or_mol, gto.MoleBase): if '_spinor' in intor: mod = r_outcore else: @@ -157,6 +158,11 @@ def full(eri_or_mol, mo_coeff, erifile=None, dataname='eri_mo', intor='int2e', *args, **kwargs) else: return mod.full_iofree(eri_or_mol, mo_coeff, intor, *args, **kwargs) + else: + raise RuntimeError('ERI is not available. If this is generated by mf._eri, ' + 'the integral tensor is too big to store in memory. ' + 'You should either increase mol.max_memory, or set ' + 'mol.incore_anyway. See issue #2473.') def general(eri_or_mol, mo_coeffs, erifile=None, dataname='eri_mo', intor='int2e', *args, **kwargs): @@ -293,7 +299,7 @@ def general(eri_or_mol, mo_coeffs, erifile=None, dataname='eri_mo', intor='int2e ''' if isinstance(eri_or_mol, numpy.ndarray): return incore.general(eri_or_mol, mo_coeffs, *args, **kwargs) - else: + elif isinstance(eri_or_mol, gto.MoleBase): if '_spinor' in intor: mod = r_outcore else: @@ -307,6 +313,11 @@ def general(eri_or_mol, mo_coeffs, erifile=None, dataname='eri_mo', intor='int2e *args, **kwargs) else: return mod.general_iofree(eri_or_mol, mo_coeffs, intor, *args, **kwargs) + else: + raise RuntimeError('ERI is not available. If this is generated by mf._eri, ' + 'the integral tensor is too big to store in memory. ' + 'You should either increase mol.max_memory, or set ' + 'mol.incore_anyway. See issue #2473.') def kernel(eri_or_mol, mo_coeffs, erifile=None, dataname='eri_mo', intor='int2e', *args, **kwargs): diff --git a/pyscf/solvent/__init__.py b/pyscf/solvent/__init__.py index eeba899549..c1976117fa 100644 --- a/pyscf/solvent/__init__.py +++ b/pyscf/solvent/__init__.py @@ -13,6 +13,9 @@ # limitations under the License. from pyscf.solvent import ddcosmo +from pyscf.solvent import ddpcm +from pyscf.solvent import pcm +from pyscf.solvent import smd def ddCOSMO(method_or_mol, solvent_obj=None, dm=None): '''Initialize ddCOSMO model. @@ -58,7 +61,6 @@ def ddPCM(method_or_mol, solvent_obj=None, dm=None): from pyscf import gto from pyscf import scf, mcscf from pyscf import tdscf - from pyscf.solvent import ddpcm if isinstance(method_or_mol, gto.mole.Mole): return ddpcm.DDPCM(method_or_mol) @@ -126,7 +128,6 @@ def PCM(method_or_mol, solvent_obj=None, dm=None): from pyscf import gto from pyscf import scf, mcscf from pyscf import tdscf - from pyscf.solvent import pcm if isinstance(method_or_mol, gto.mole.Mole): return pcm.PCM(method_or_mol) @@ -157,7 +158,6 @@ def SMD(method_or_mol, solvent_obj=None, dm=None): ''' from pyscf import gto from pyscf import scf - from pyscf.solvent import smd if isinstance(method_or_mol, gto.mole.Mole): return smd.SMD(method_or_mol) From d0d0e06606cdeba620991709cf9a75bb42e92f27 Mon Sep 17 00:00:00 2001 From: juanjoaucar <93452131+juanjoaucar@users.noreply.github.com> Date: Wed, 16 Oct 2024 18:33:35 +0200 Subject: [PATCH 07/35] Update 09-band_ase.py In version 3.11.0 of ASE, the ase.lattice.bulk() function has been moved to ase.build.bulk. --- examples/pbc/09-band_ase.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/pbc/09-band_ase.py b/examples/pbc/09-band_ase.py index 69c88f239c..fdef067836 100644 --- a/examples/pbc/09-band_ase.py +++ b/examples/pbc/09-band_ase.py @@ -4,7 +4,7 @@ import matplotlib.pyplot as plt -from ase.lattice import bulk +from ase.build import bulk from ase.dft.kpoints import sc_special_points as special_points, get_bandpath c = bulk('C', 'diamond', a=3.5668) From 77d13c7ec1cacb0abf7138930d4819b4edfc9909 Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Sun, 27 Oct 2024 21:36:42 +0800 Subject: [PATCH 08/35] Fix compiling issues. Remove the non-standard ffsll function (#2449) * Fix compiling issues. Remove the non-standard ffsll function * add header for ffsll and use builtin if available * add header for ffsll and use builtin if available --------- Co-authored-by: chillenb --- .github/workflows/ci_conda.yml | 25 +++++++++++++++++++++++++ .github/workflows/publish.yml | 2 +- pyscf/lib/CMakeLists.txt | 5 ++++- pyscf/lib/config.h.in | 1 - pyscf/lib/mcscf/fci_contract.c | 9 ++++++++- 5 files changed, 38 insertions(+), 4 deletions(-) create mode 100644 .github/workflows/ci_conda.yml diff --git a/.github/workflows/ci_conda.yml b/.github/workflows/ci_conda.yml new file mode 100644 index 0000000000..5165d9640b --- /dev/null +++ b/.github/workflows/ci_conda.yml @@ -0,0 +1,25 @@ +name: CI_conda + +on: + workflow_dispatch: + +jobs: + build-conda-linux: + runs-on: ubuntu-latest + strategy: + fail-fast: false + steps: + - uses: actions/checkout@v4 + - name: Setup conda + uses: s-weigand/setup-conda@v1 + with: + update-conda: true + conda-channels: conda-forge + - run: conda --version + - run: which python + - name: Build conda package + run: | + export CMAKE_BUILD_PARALLEL_LEVEL=4 + conda install -y conda-build + conda config --set anaconda_upload False + conda build --output-folder . conda \ No newline at end of file diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml index 8559c695b6..293aecc646 100644 --- a/.github/workflows/publish.yml +++ b/.github/workflows/publish.yml @@ -39,7 +39,7 @@ jobs: strategy: fail-fast: false env: - img: quay.io/pypa/manylinux2014_aarch64:2023-03-12-25fd859 + img: quay.io/pypa/manylinux2014_aarch64:latest steps: - name: Checkout uses: actions/checkout@v4 diff --git a/pyscf/lib/CMakeLists.txt b/pyscf/lib/CMakeLists.txt index c41dcc2b35..6ba421c4ce 100644 --- a/pyscf/lib/CMakeLists.txt +++ b/pyscf/lib/CMakeLists.txt @@ -15,6 +15,8 @@ cmake_minimum_required (VERSION 3.5) project (pyscf) +include(CheckSymbolExists) + if (NOT CMAKE_BUILD_TYPE) set(CMAKE_BUILD_TYPE RELWITHDEBINFO) endif() @@ -69,8 +71,9 @@ endif() if (NOT BLAS_LIBRARIES) #enable_language(Fortran) find_package(BLAS) -check_function_exists(ffsll HAVE_FFS) endif() +check_symbol_exists(ffsll "strings.h" HAVE_FFS) +#check_function_exists(ffsll HAVE_FFS) if (NOT BLAS_LIBRARIES) message(FATAL_ERROR "A required library with BLAS API not found.") diff --git a/pyscf/lib/config.h.in b/pyscf/lib/config.h.in index fe7d506188..5e8e0eed21 100644 --- a/pyscf/lib/config.h.in +++ b/pyscf/lib/config.h.in @@ -5,5 +5,4 @@ #define omp_get_num_threads() 1 #endif -#cmakedefine HAVE_FFS #define XCFUN_MAX_DERIV_ORDER @XCFUN_MAX_ORDER@ diff --git a/pyscf/lib/mcscf/fci_contract.c b/pyscf/lib/mcscf/fci_contract.c index 5d39e04cbe..7117b229a5 100644 --- a/pyscf/lib/mcscf/fci_contract.c +++ b/pyscf/lib/mcscf/fci_contract.c @@ -21,6 +21,11 @@ #include #include #include + +#ifdef HAVE_FFS +#include +#endif + //#include #include "config.h" #include "vhf/fblas.h" @@ -603,7 +608,9 @@ void FCImake_hdiag(double *hdiag, double *h1e, double *jdiag, double *kdiag, static int first1(uint64_t r) { -#ifdef HAVE_FFS +#if defined(__builtin_ffsll) + return __builtin_ffsll(r) - 1; +#elif defined(HAVE_FFS) return ffsll(r) - 1; #else int n = 0; From 4b63d1c6cbd33f1709a6c0791fdbdb3de8c1ad71 Mon Sep 17 00:00:00 2001 From: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com> Date: Wed, 30 Oct 2024 17:54:07 +0100 Subject: [PATCH 09/35] Update test tolerances (#2482) * Update test tolerances * Update tolerances --- pyscf/scf/test/test_addons.py | 2 +- pyscf/scf/test/test_h2o.py | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/pyscf/scf/test/test_addons.py b/pyscf/scf/test/test_addons.py index 50df6d37af..62e440f842 100644 --- a/pyscf/scf/test/test_addons.py +++ b/pyscf/scf/test/test_addons.py @@ -276,7 +276,7 @@ def test_dynamic_level_shift(self): mf.max_cycle = 2 mf.diis = False mf.kernel() - self.assertAlmostEqual(mf.scf(), -71.6072956194109, 7) + self.assertAlmostEqual(mf.scf(), -71.6072956194109, 5) def test_convert_to_scf(self): from pyscf.x2c import x2c diff --git a/pyscf/scf/test/test_h2o.py b/pyscf/scf/test/test_h2o.py index 0134212f80..b545e177c7 100644 --- a/pyscf/scf/test/test_h2o.py +++ b/pyscf/scf/test/test_h2o.py @@ -340,11 +340,11 @@ def test_scanner(self): H 0. 0.957 0.587''' mol1.basis = 'ccpvdz' mol1.build(0,0) - self.assertAlmostEqual(mf_scanner(mol1), -76.273052274103648, 7) + self.assertAlmostEqual(mf_scanner(mol1), -76.273052274103648, 5) mf = mf_scanner.undo_scanner() mf.run() - self.assertAlmostEqual(mf.e_tot, -76.273052274103648, 7) + self.assertAlmostEqual(mf.e_tot, -76.273052274103648, 5) def test_init(self): from pyscf import dft From b519c3dd4935e97dac2d646fc75dc5739911559e Mon Sep 17 00:00:00 2001 From: Ivan Chernyshov Date: Wed, 30 Oct 2024 19:54:25 +0300 Subject: [PATCH 10/35] Adds COSMO-RS functionality (#2480) * Adds COSMO-RS functionality with tests and examples * Fixes flake lint * Fixes SCF energy test threshold * Fixes SCF energy test threshold x2 --- examples/solvent/05-pcm.py | 11 +- examples/solvent/07-cosmors.py | 115 +++++++++ pyscf/solvent/cosmors.py | 366 +++++++++++++++++++++++++++++ pyscf/solvent/pcm.py | 8 +- pyscf/solvent/test/test_cosmors.py | 89 +++++++ 5 files changed, 584 insertions(+), 5 deletions(-) create mode 100644 examples/solvent/07-cosmors.py create mode 100644 pyscf/solvent/cosmors.py create mode 100644 pyscf/solvent/test/test_cosmors.py diff --git a/examples/solvent/05-pcm.py b/examples/solvent/05-pcm.py index eb39b07a1e..3b468b444d 100644 --- a/examples/solvent/05-pcm.py +++ b/examples/solvent/05-pcm.py @@ -63,4 +63,13 @@ td.kernel() mf = mol.RHF().PCM().run() -td = mf.TDA().run() \ No newline at end of file +td = mf.TDA().run() + +# infinite epsilon with any PCM computations +cm = pcm.PCM(mol) +cm.eps = float('inf') # ideal conductor +mf = dft.RKS(mol, xc='b3lyp') +mf = mf.PCM(cm) +mf.kernel() + + diff --git a/examples/solvent/07-cosmors.py b/examples/solvent/07-cosmors.py new file mode 100644 index 0000000000..76e3885b91 --- /dev/null +++ b/examples/solvent/07-cosmors.py @@ -0,0 +1,115 @@ +#!/usr/bin/env python +''' +An example of using COSMO-RS functionality. +''' + +#%% Imports + +import io + +import numpy as np +import matplotlib.pyplot as plt + +from pyscf import gto, dft +from pyscf.solvent import pcm +from pyscf.solvent.cosmors import get_sas_volume +from pyscf.solvent.cosmors import write_cosmo_file +from pyscf.solvent.cosmors import get_cosmors_parameters + + +#%% Set parameters + +# get molecule +coords = ''' +C 0.000000 0.000000 -0.542500 +O 0.000000 0.000000 0.677500 +H 0.000000 0.9353074360871938 -1.082500 +H 0.000000 -0.9353074360871938 -1.082500 +''' +mol = gto.M(atom=coords, basis='6-31G*', verbose=1) + +# configure PCM +cm = pcm.PCM(mol) +cm.eps = float('inf') # f_epsilon = 1 is required for COSMO-RS +cm.method = 'C-PCM' # or COSMO, IEF-PCM, SS(V)PE, see https://manual.q-chem.com/5.4/topic_pcm-em.html +cm.lebedev_order = 29 # lebedev grids on the cavity surface, lebedev_order=29 <--> # of grids = 302 + + +#%% COSMO-files + +# run DFT SCF (any level of theory is OK, though DFT is optimal) +mf = dft.RKS(mol, xc='b3lyp') +mf = mf.PCM(cm) +mf.kernel() + +# generate COSMO-file +with io.StringIO() as outp: # with open('formaldehyde.cosmo', 'w') as outf: + write_cosmo_file(outp, mf) + print(outp.getvalue()) + + +# if PCM DFT were computed with fepsilon < 1 <=> eps != inf the ValueError will be raised +# use ignore_low_feps=True to overrule it, but please be sure you know what you're doing + +# run DFT SCF +cm = pcm.PCM(mol) +cm.eps = 32.613 # methanol +mf = dft.RKS(mol, xc='b3lyp') +mf = mf.PCM(cm) +mf.kernel() + +# try to get COSMO-file +with io.StringIO() as outp: + try: + write_cosmo_file(outp, mf) + print(outp.getvalue()) + except ValueError as e: + print(e) + +# overruling +with io.StringIO() as outp: + write_cosmo_file(outp, mf, ignore_low_feps=True) + print(outp.getvalue()) + + +# The molecular volume is computed for the solvent-accessible surface generated +# within pcm.PCM object. Please note that r_sol is assumed to be equal to zero, +# so that SAS is a union of vdW spheres. +# Increasing integration step increases accuracy of integration, but for most COSMO-RS +# modelling and ML step=0.2 should be enough: + +# compute volumes with different step values +steps = [1.0, 0.5, 0.2, 0.1, 0.05, 0.02, 0.01] +Vs = [get_sas_volume(mf.with_solvent.surface, step) for step in steps] +# plot +ax = plt.gca() +ax.plot(Vs) +ax.set_xticks(range(len(steps))) +_ = ax.set_xticklabels(steps) +plt.show() + + +#%% Sigma-profiles + +# compute SCF PCM +cm = pcm.PCM(mol) +cm.eps = float('inf') +mf = dft.RKS(mol, xc='b3lyp') +mf = mf.PCM(cm) +mf.kernel() + +# compute sigma-profile and related parameters +params = get_cosmors_parameters(mf) +print(params) +plt.plot(params['Screening charge, e/A**2'], + params['Screening charge density, A**2']) +plt.show() + +# custom sigma grid +sigmas_grid = np.linspace(-0.025, 0.025, 101) +params = get_cosmors_parameters(mf, sigmas_grid) +plt.plot(params['Screening charge, e/A**2'], + params['Screening charge density, A**2']) +plt.show() + + diff --git a/pyscf/solvent/cosmors.py b/pyscf/solvent/cosmors.py new file mode 100644 index 0000000000..88f6f9a7af --- /dev/null +++ b/pyscf/solvent/cosmors.py @@ -0,0 +1,366 @@ +# Copyright 2014-2018 The PySCF Developers. All Rights Reserved. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +''' +Provides functionality to generate COSMO files and sigma-profiles +for the further use in COSMO-RS/COSMO-SAC computations and/or ML +''' + +#%% Imports + +import re as _re +from itertools import product as _product + +import numpy as _np + +from pyscf import __version__ +from pyscf.data.nist import BOHR as _BOHR + + + +#%% SAS volume + +def _get_line_atom_intersection(x, y, atom, r): + '''Returns z-coordinates of boundaries of intersection of + the (x,y,0) + t(0,0,1) line and vdW sphere + + Arguments: + x (float): x parameter of the line + y (float): y parameter of the line + atom (np.ndarray): xyz-coordinates of the atom + r (float): van der Waals radii of the atom + + Returns: + _tp.Optional[_tp.List[float, float]]: z-coordinates + of the line/sphere intersection, and None + if they do not intersect + + ''' + # check distance between line and atom + d = _np.linalg.norm(_np.array([x,y]) - atom[:2]) + if d >= r: + return None + # find interval + dz = (r**2 - d**2)**0.5 + interval = [atom[2] - dz, atom[2] + dz] + + return interval + + +def _unite_intervals(intervals): + '''Unites float intervals + + Arguments: + intervals (_tp.List[_tp.List[float, float]]): list of intervals + + Returns: + _tp.List[_tp.List[float, float]]: list of united intervals + + ''' + united = [] + for begin, end in sorted(intervals): + if united and united[-1][1] >= begin: + united[-1][1] = end + else: + united.append([begin, end]) + + return united + + +def _get_line_sas_intersection_length(x, y, coords, radii): + '''Finds total length of all (x,y,0) + t(0,0,1) line's intervals + enclosed by intersections with solvent-accessible surface + + Arguments: + x (float): x parameter of the line + y (float): y parameter of the line + atoms (_np.ndarray): (n*3) array of atomic coordinates + radii (_np.ndarray): array of vdW radii + + Returns: + float: total length of all line's intervals enclosed by SAS + + ''' + intervals = [_get_line_atom_intersection(x, y, atom, r) for atom, r in zip(coords, radii)] + intervals = _unite_intervals([_ for _ in intervals if _]) + length = sum([end - begin for begin, end in intervals]) + + return length + + +def get_sas_volume(surface, step=0.2): + '''Computes volume [A**3] of space enclosed by solvent-accessible surface + + Arguments: + surface (dict): dictionary containing SAS parameters (mc.with_solvent.surface) + step (float): grid spacing parameter, [Bohr] + + Returns: + float: SAS-defined volume of the molecule [A**3] + + ''' + # get parameters + coords = surface['atom_coords'] + radii = _np.array([surface['R_vdw'][i] for i, j in surface['gslice_by_atom']]) + # compute minimaxes of SAS coordinates + bounds = _np.array([(coords - radii[:, _np.newaxis]).min(axis = 0), + (coords + radii[:, _np.newaxis]).max(axis = 0)]) + # swap axes to minimize integration mesh + axes = [(val, idx) for idx, val in enumerate(bounds[1] - bounds[0])] + axes = [idx for val, idx in sorted(axes)] + coords = coords[:,axes] + bounds = bounds[:,axes] + # mesh parameters + xs = _np.linspace(bounds[0,0], bounds[1,0], + int(_np.ceil((bounds[1,0] - bounds[0,0])/step)) + 1) + ys = _np.linspace(bounds[0,1], bounds[1,1], + int(_np.ceil((bounds[1,1] - bounds[0,1])/step)) + 1) + dxdy = (xs[1] - xs[0])*(ys[1] - ys[0]) + # integration + V = sum([dxdy * _get_line_sas_intersection_length(x, y, coords, radii) for x, y in _product(xs, ys)]) + + return V * _BOHR**3 + + + +#%% COSMO-files + +def _check_feps(mf, ignore_low_feps): + '''Checks f_epsilon value and raises ValueError for f_eps < 1 + + Arguments: + mf: processed SCF with PCM solvation + ignore_low_feps (bool): if True, does not raise ValueError if feps < 1 + + Raises: + ValueError: if f_epsilon < 1 and ignore_low_feps flag is set to False + + ''' + if ignore_low_feps: + return + + f_eps = mf.with_solvent._intermediates['f_epsilon'] + if f_eps < 1.0: + message = f'Low f_eps value: {f_eps}. ' + message += 'COSMO-RS requires f_epsilon=1.0 or eps=float("inf"). ' + message += 'Rerun computation with correct epsilon or use the ignore_low_feps argument.' + raise ValueError(message) + + return + + +def _lot(mf): + '''Returns level of theory in method-disp/basis/solvation format (raw solution) + + Arguments: + mf: processed SCF + + Returns: + str: method-dispersion/basis/solvation + + ''' + # method + method = mf.xc if hasattr(mf, 'xc') else None + if method is None: + match = _re.search('HF|MP2|CCSD', str(type(mf))) + method = match.group(0) if match else '???' + # dispersion + match = _re.search('D3|D4', str(type(mf))) + disp = '-' + match.group(0) if match else '' + # other + basis = mf.mol.basis + solv = '/' + mf.with_solvent.method if hasattr(mf, 'with_solvent') else '' + # approx + lot = f'{method}{disp}/{basis}{solv}'.lower() + + return lot + + +def write_cosmo_file(fout, mf, step=0.2, ignore_low_feps=False): + '''Saves COSMO file + + Arguments: + fout: writable file object + mf: processed SCF with PCM solvation + step (float): grid spacing parameter to compute volume, [Bohr] + ignore_low_feps (bool): if True, does not raise ValueError if feps < 1 + + Raises: + ValueError: if f_epsilon < 1 and ignore_low_feps flag is set to False + + ''' + _check_feps(mf, ignore_low_feps) + + # qm params + fout.write('$info\n') + fout.write(f'PySCF v. {__version__}, {_lot(mf)}\n') + + # cosmo data + f_epsilon = mf.with_solvent._intermediates['f_epsilon'] + n_segments = len(mf.with_solvent._intermediates['q']) + area = sum(mf.with_solvent.surface['area']) + volume = get_sas_volume(mf.with_solvent.surface, step) / _BOHR**3 + # print + fout.write('$cosmo_data\n') + fout.write(f' fepsi = {f_epsilon:>.8f}\n') + fout.write(f' nps = {n_segments:>10d}\n') + fout.write(f' area = {area:>10.2f} # [Bohr**2]\n') + fout.write(f' volume = {volume:>10.2f} # [Bohr**3]\n') + + # atomic coordinates + atoms = range(1, 1 + len(mf.mol.elements)) + xs, ys, zs = zip(*mf.mol.atom_coords().tolist()) + elems = [elem.lower() for elem in mf.mol.elements] + radii = [mf.with_solvent.surface['R_vdw'][i] for i, j in mf.with_solvent.surface['gslice_by_atom']] + # print + fout.write('$coord_rad\n') + fout.write('#atom x [Bohr] y [Bohr] z [Bohr] element radius [Bohr]\n') + for atom, x, y, z, elem, r in zip(atoms, xs, ys, zs, elems, radii): + fout.write(f'{atom:>4d}{x:>19.14f}{y:>19.14f}{z:>19.14f} {elem:<2}{r:>12.5f}\n') + + # cosmo parameters + screening_charge = sum(mf.with_solvent._intermediates['q']) + E_tot = sum(mf.scf_summary.values()) + E_diel = mf.scf_summary['e_solvent'] + # print + fout.write('$screening_charge\n') + fout.write(f' cosmo = {screening_charge:>15.6f}\n') + fout.write('$cosmo_energy\n') + fout.write(f' Total energy [a.u.] = {E_tot:>19.10f}\n') + fout.write(f' Dielectric energy [a.u.] = {E_diel:>19.10f}\n') + + # segments + xs, ys, zs = zip(*mf.with_solvent.surface['grid_coords'].tolist()) + ns = range(1, len(xs) + 1) + atoms = [] + for idx, (start, end) in enumerate(mf.with_solvent.surface['gslice_by_atom']): + atoms += [idx + 1] * (end - start) + qs = mf.with_solvent._intermediates['q'] + areas = mf.with_solvent.surface['area'] * _BOHR**2 + sigmas = qs / areas + pots = mf.with_solvent._intermediates['v_grids'] + # print legend + fout.write('$segment_information\n') + fout.write('# n - segment number\n') + fout.write('# atom - atom associated with segment n\n') + fout.write('# x, y, z - segment coordinates, [Bohr]\n') + fout.write('# charge - segment charge\n') + fout.write('# area - segment area [A**2]\n') + fout.write('# charge/area - segment charge density [e/A**2]\n') + fout.write('# potential - solute potential on segment\n') + fout.write('#\n') + fout.write('# n atom position (X, Y, Z) ') + fout.write('charge area charge/area potential\n') + fout.write('#\n') + fout.write('#\n') + # print params + for n, x, y, z, atom, q, area, sigma, pot in zip(ns, xs, ys, zs, atoms, qs, areas, sigmas, pots): + line = f'{n:>5d}{atom:>5d}{x:>15.9f}{y:>15.9f}{z:>15.9f}' + line += f'{q:>15.9f}{area:>15.9f}{sigma:>15.9f}{pot:>15.9f}\n' + fout.write(line) + + return + + + +#%% Sigma-profile + +def get_sigma_profile(mf, sigmas_grid, ignore_low_feps=False): + '''Computes sigma-profile in [-0.025..0.025] e/A**2 range as in + https://github.com/usnistgov/COSMOSAC/blob/master/profiles/to_sigma.py#L181 + https://doi.org/10.1021/acs.jctc.9b01016 + + Arguments: + mf: processed SCF with PCM solvation + sigmas_grid (_np.ndarray): grid of screening charge values, + e.g. np.linspace(-0.025, 0.025, 51) + ignore_low_feps (bool): if True, does not raise ValueError if feps < 1 + + Returns: + _np.ndarray: array of 51 elements corresponding to the p(sigma) values for + the screening charge values in [-0.025..0.025] e/A**2 range + + Raises: + ValueError: if f_epsilon < 1 and ignore_low_feps flag is set to False + + ''' + _check_feps(mf, ignore_low_feps) + + # prepare params + qs = mf.with_solvent._intermediates['q'] + areas = mf.with_solvent.surface['area'] * _BOHR**2 + sigmas = qs / areas + step = sigmas_grid[1] - sigmas_grid[0] + max_sigma = sigmas_grid[-1] + step + n_bins = len(sigmas_grid) + + # compute profile + psigma = _np.zeros(n_bins) + for sigma, area in zip(sigmas, areas): + # get index of left sigma grid value + left = int(_np.floor((sigma - sigmas_grid[0]) / step)) + if left < -1 or left > n_bins - 1: + continue + # get impact of the segment to the left bin + val_right = sigmas_grid[left+1] if left < n_bins - 1 else max_sigma + w_left = (val_right - sigma) / step + # add areas to p(sigma) + if left > -1: + psigma[left] += area * w_left + if left < n_bins - 1: + psigma[left+1] += area * (1 - w_left) + + return psigma + + +def get_cosmors_parameters(mf, sigmas_grid=_np.linspace(-0.025, 0.025, 51), + step=0.2, ignore_low_feps=False): + '''Computes main COSMO-RS parameters + + Arguments: + mf: processed SCF with PCM solvation + step (float): grid spacing parameter to compute volume, [Bohr] + ignore_low_feps (bool): if True, does not raise ValueError if feps < 1 + + Returns: + dict: main COSMO-RS parameters, including sigma-profile, volume, surface area, + SCF and dielectric energies + + Raises: + ValueError: if f_epsilon < 1 and ignore_low_feps flag is set to False + + ''' + _check_feps(mf, ignore_low_feps) + + # get params + lot = _lot(mf) + area = sum(mf.with_solvent.surface['area']) * _BOHR**2 + volume = get_sas_volume(mf.with_solvent.surface, step) + psigma = get_sigma_profile(mf, sigmas_grid, ignore_low_feps=True) + E_tot = sum(mf.scf_summary.values()) + E_diel = mf.scf_summary['e_solvent'] + + # output + params = {'PySCF version': __version__, + 'Level of theory': lot, + 'Surface area, A**2': float(area), # since np.float is not json-seriazable + 'Volume, A**3': float(volume), + 'Total energy, a.u.': float(E_tot), + 'Dielectric energy, a.u.': float(E_diel), + 'Screening charge density, A**2': psigma.tolist(), + 'Screening charge, e/A**2': sigmas_grid.tolist()} + + return params + + diff --git a/pyscf/solvent/pcm.py b/pyscf/solvent/pcm.py index 6a462c7948..26437b4dc1 100644 --- a/pyscf/solvent/pcm.py +++ b/pyscf/solvent/pcm.py @@ -328,21 +328,21 @@ def build(self, ng=None): epsilon = self.eps if self.method.upper() in ['C-PCM', 'CPCM']: - f_epsilon = (epsilon-1.)/epsilon + f_epsilon = (epsilon-1.)/epsilon if epsilon != float('inf') else 1.0 K = S R = -f_epsilon * numpy.eye(K.shape[0]) elif self.method.upper() == 'COSMO': - f_epsilon = (epsilon - 1.0)/(epsilon + 1.0/2.0) + f_epsilon = (epsilon - 1.0)/(epsilon + 1.0/2.0) if epsilon != float('inf') else 1.0 K = S R = -f_epsilon * numpy.eye(K.shape[0]) elif self.method.upper() in ['IEF-PCM', 'IEFPCM']: - f_epsilon = (epsilon - 1.0)/(epsilon + 1.0) + f_epsilon = (epsilon - 1.0)/(epsilon + 1.0) if epsilon != float('inf') else 1.0 DA = D*A DAS = numpy.dot(DA, S) K = S - f_epsilon/(2.0*PI) * DAS R = -f_epsilon * (numpy.eye(K.shape[0]) - 1.0/(2.0*PI)*DA) elif self.method.upper() == 'SS(V)PE': - f_epsilon = (epsilon - 1.0)/(epsilon + 1.0) + f_epsilon = (epsilon - 1.0)/(epsilon + 1.0) if epsilon != float('inf') else 1.0 DA = D*A DAS = numpy.dot(DA, S) K = S - f_epsilon/(4.0*PI) * (DAS + DAS.T) diff --git a/pyscf/solvent/test/test_cosmors.py b/pyscf/solvent/test/test_cosmors.py new file mode 100644 index 0000000000..f7211f004b --- /dev/null +++ b/pyscf/solvent/test/test_cosmors.py @@ -0,0 +1,89 @@ +# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . + +import unittest +import io, re +from pyscf import gto, dft +from pyscf.solvent import pcm, cosmors + +def setUpModule(): + global mol, cm0, cm1, mf0 + mol = gto.M(atom=''' + 6 0.000000 0.000000 -0.542500 + 8 0.000000 0.000000 0.677500 + 1 0.000000 0.935307 -1.082500 + 1 0.000000 -0.935307 -1.082500 + ''', basis='sto3g', verbose=0, + output='/dev/null') + # ideal conductor + cm0 = pcm.PCM(mol) + cm0.eps = float('inf') + cm0.method = 'C-PCM' + cm0.lebedev_order = 29 + cm0.verbose = 0 + # computation + mf0 = dft.RKS(mol, xc='b3lyp').PCM(cm0) + mf0.kernel() + # water + cm1 = pcm.PCM(mol) + cm1.eps = 78.4 + cm1.method = 'C-PCM' + cm1.lebedev_order = 29 + cm1.verbose = 0 + +def tearDownModule(): + global mol, cm0, cm1, mf0 + mol.stdout.close() + del mol, cm0, cm1, mf0 + +class TestCosmoRS(unittest.TestCase): + @classmethod + def setUpClass(cls): + cls.original_grids = dft.radi.ATOM_SPECIFIC_TREUTLER_GRIDS + dft.radi.ATOM_SPECIFIC_TREUTLER_GRIDS = False + + @classmethod + def tearDownClass(cls): + dft.radi.ATOM_SPECIFIC_TREUTLER_GRIDS = cls.original_grids + + def test_finite_epsilon(self): + mf1 = dft.RKS(mol, xc='b3lyp').PCM(cm1) + mf1.kernel() + self.assertRaises(ValueError, cosmors.get_cosmors_parameters, mf1) + + def test_cosmo_file(self): + with io.StringIO() as outp: + cosmors.write_cosmo_file(outp, mf0) + text = outp.getvalue() + E_diel = float(re.search('Dielectric energy \[a.u.\] += +(-*\d+\.\d+)', text).group(1)) + self.assertAlmostEqual(E_diel, -0.0023256022, 8) + + def test_cosmo_parameters(self): + ps = cosmors.get_cosmors_parameters(mf0) + self.assertAlmostEqual(ps['Total energy, a.u.'], -112.953044138, 5) + self.assertAlmostEqual(ps['Dielectric energy, a.u.'], -0.0023256022, 5) + self.assertAlmostEqual(ps['Surface area, A**2'], 64.848604, 2) + self.assertAlmostEqual(ps['Screening charge density, A**2'][26], 2.974345636, 4) + + def test_sas_volume(self): + V1 = cosmors.get_sas_volume(mf0.with_solvent.surface, step = 0.2) + self.assertAlmostEqual(V1, 46.391962, 3) + V2 = cosmors.get_sas_volume(mf0.with_solvent.surface, step = 0.05) + self.assertAlmostEqual(V2, 46.497054, 3) + + +if __name__ == "__main__": + print("Full Tests for COSMO-RS") + unittest.main() From e66bb819f401213861ee082579fd64e8c36834aa Mon Sep 17 00:00:00 2001 From: kvkarandashev Date: Tue, 29 Oct 2024 22:40:09 +0100 Subject: [PATCH 11/35] `SCFWithSolvent.get_fock` no longer requires specifying `dm` as keyword argument --- pyscf/solvent/_attach_solvent.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/pyscf/solvent/_attach_solvent.py b/pyscf/solvent/_attach_solvent.py index b90f98ae78..9d5d3defca 100644 --- a/pyscf/solvent/_attach_solvent.py +++ b/pyscf/solvent/_attach_solvent.py @@ -93,6 +93,8 @@ def get_veff(self, mol=None, dm=None, *args, **kwargs): def get_fock(self, h1e=None, s1e=None, vhf=None, dm=None, cycle=-1, diis=None, diis_start_cycle=None, level_shift_factor=None, damp_factor=None, fock_last=None): + if dm is None: dm = self.make_rdm1() + # DIIS was called inside super().get_fock. v_solvent, as a function of # dm, should be extrapolated as well. To enable it, v_solvent has to be # added to the fock matrix before DIIS was called. From c44728094937f7f2311902415f327d759bdbb9bd Mon Sep 17 00:00:00 2001 From: Hong-Zhou Ye Date: Mon, 4 Nov 2024 13:16:22 -0500 Subject: [PATCH 12/35] refactor dfmp2 & rpa (#2418) * refactor dfmp2; add dfump2 * add parallel trisolve * add except for loading libmp * fix lint error * refactor RPA code * dtrtrs_ -> dtrsm * dtrsm -> dtrsm_ * fix typo * More error checks and cleanups * Fix bugs introduced in the previous commit --------- Co-authored-by: hongzhouye <> Co-authored-by: Qiming Sun --- pyscf/gw/rpa.py | 377 +++++++------------- pyscf/gw/urpa.py | 209 ++++------- pyscf/lib/CMakeLists.txt | 1 + pyscf/lib/mp/CMakeLists.txt | 22 ++ pyscf/lib/mp/mp2.c | 517 +++++++++++++++++++++++++++ pyscf/lib/mp/mp2.h | 44 +++ pyscf/mp/__init__.py | 1 + pyscf/mp/dfmp2.py | 557 ++++++++++++++++++++++++++--- pyscf/mp/dfmp2_native.py | 10 + pyscf/mp/dfmp2_slow.py | 133 +++++++ pyscf/mp/dfump2.py | 672 +++++++++++++++++++++++++++++++++++ pyscf/mp/dfump2_native.py | 9 + pyscf/mp/dfump2_slow.py | 161 +++++++++ pyscf/mp/mp2.py | 14 + pyscf/mp/test/test_dfmp2.py | 119 +++++++ pyscf/mp/test/test_dfump2.py | 122 +++++++ pyscf/mp/test/test_mp2.py | 3 +- pyscf/mp/test/test_ump2.py | 18 +- 18 files changed, 2545 insertions(+), 444 deletions(-) create mode 100644 pyscf/lib/mp/CMakeLists.txt create mode 100644 pyscf/lib/mp/mp2.c create mode 100644 pyscf/lib/mp/mp2.h create mode 100644 pyscf/mp/dfmp2_slow.py create mode 100644 pyscf/mp/dfump2.py create mode 100644 pyscf/mp/dfump2_slow.py create mode 100644 pyscf/mp/test/test_dfmp2.py create mode 100644 pyscf/mp/test/test_dfump2.py diff --git a/pyscf/gw/rpa.py b/pyscf/gw/rpa.py index 09a11030f7..e913db23ff 100755 --- a/pyscf/gw/rpa.py +++ b/pyscf/gw/rpa.py @@ -32,7 +32,7 @@ from pyscf.lib import logger from pyscf.ao2mo import _ao2mo from pyscf import df, scf -from pyscf.mp.mp2 import get_nocc, get_nmo, get_frozen_mask +from pyscf.mp import dfmp2 einsum = lib.einsum @@ -40,8 +40,8 @@ # core routines kernel # **************************************************************************** -def kernel(rpa, mo_energy, mo_coeff, cderi_ov=None, nw=40, x0=0.5, verbose=logger.NOTE): - """ +def kernel(rpa, eris=None, nw=40, x0=0.5, verbose=None): + ''' RPA correlation and total energy Args: @@ -59,104 +59,78 @@ def kernel(rpa, mo_energy, mo_coeff, cderi_ov=None, nw=40, x0=0.5, verbose=logge EXX energy e_corr: RPA correlation energy - """ - mf = rpa._scf - - # only support frozen core - if rpa.frozen is not None: - assert isinstance(rpa.frozen, int) - assert rpa.frozen < np.min(rpa.nocc) - - # Get orbital number - with_df = rpa.with_df - naux = with_df.get_naoaux() - norb = rpa._scf.mol.nao_nr() - - # Get memory information - max_memory = max(0, rpa.max_memory * 0.9 - lib.current_memory()[0]) - if max_memory < naux ** 2 / 1e6: - logger.warn( - rpa, 'Memory may not be enough! Available memory %d MB < %d MB', - max_memory, naux ** 2 / 1e6 - ) - - # AO -> MO transformation - if cderi_ov is None: - blksize = int(max_memory * 1e6 / (8 * norb ** 2)) - blksize = min(naux, blksize) - blksize = max(1, blksize) - - # logger.debug(rpa, 'cderi memory: %6d MB', naux * norb ** 2 * 8 / 1e6) - # logger.debug(rpa, 'cderi_ov memory: %6d MB', naux * nocc * nvir * 8 / 1e6) - logger.debug(rpa, 'ao2mo blksize = %d', blksize) - if blksize == 1: - logger.warn(rpa, 'Memory too small for ao2mo! blksize = 1') - - cderi_ov = rpa.ao2mo(mo_coeff, blksize=blksize) + ''' + log = logger.new_logger(rpa, verbose) - # Compute exact exchange energy (EXX) - e_hf = _ene_hf(mf, with_df) - e_ov = rpa.make_e_ov(mo_energy) - - # Compute RPA correlation energy - e_corr = 0.0 + if eris is None: + eris = rpa.ao2mo() + naux = eris.naux - # Determine block size for dielectric matrix - blksize = int(max_memory * 1e6 / 8 / naux) - blksize = max(blksize, 1) + cput1 = (logger.process_clock(), logger.perf_counter()) - if blksize == 1: - logger.warn(rpa, 'Memory too small for dielectric matrix! blksize = 1') + # Compute exact exchange energy (EXX) + e_hf = rpa.get_e_hf() - logger.debug(rpa, 'diel blksize = %d', blksize) + cput2 = cput1 = log.timer('EXX energy', *cput1) - # Grids for numerical integration on imaginary axis - for omega, weigh in zip(*_get_scaled_legendre_roots(nw, x0)): - diel = rpa.make_dielectric_matrix(omega, e_ov, cderi_ov, blksize=blksize) + # Compute RPA correlation energy + e_corr = 0 + e_ov = rpa.make_e_ov() + f_ov = rpa.make_f_ov() + for igrid,(omega,weigh) in enumerate(zip(*_get_scaled_legendre_roots(nw, x0))): + diel = rpa.make_dielectric_matrix(omega, e_ov, f_ov, eris) factor = weigh / (2.0 * np.pi) e_corr += factor * np.log(np.linalg.det(np.eye(naux) - diel)) e_corr += factor * np.trace(diel) + diel = None - # Compute total energy - e_tot = e_hf + e_corr - logger.debug(rpa, ' RPA total energy = %s', e_tot) - logger.debug(rpa, ' EXX energy = %s, RPA corr energy = %s', e_hf, e_corr) + cput2 = log.timer_debug1('RPA corr grid %d/%d'%(igrid+1,nw), *cput2) + log.timer('RPA corr', *cput1) - return e_tot, e_hf, e_corr + if abs(e_corr.imag) > 1e-4: + log.warn('Non-zero imaginary part found in %s energy %s', rpa.__class__.__name__, e_corr) + e_corr = e_corr.real + + return e_hf, e_corr # **************************************************************************** # frequency integral quadrature, legendre, clenshaw_curtis # **************************************************************************** -def make_dielectric_matrix(omega, e_ov, cderi_ov, blksize=None): - """ +def make_dielectric_matrix(omega, e_ov, f_ov, eris, blksize=None): + ''' Compute dielectric matrix at a given frequency omega Args: omega : float, frequency e_ov : 1D array (nocc * nvir), orbital energy differences - cderi_ov : 2D array (naux, nocc * nvir), Cholesky decomposed ERI - in OV subspace. + eris : DF ERI object Returns: diel : 2D array (naux, naux), dielectric matrix - """ + ''' assert blksize is not None - naux, nov = cderi_ov.shape + nocc, nvir, naux = eris.nocc, eris.nvir, eris.naux + + isreal = eris.dtype == np.float64 - chi0 = (2.0 * e_ov / (omega ** 2 + e_ov ** 2)).ravel() - diel = np.zeros((naux, naux)) + chi0 = (2.0 * e_ov * f_ov / (omega ** 2 + e_ov ** 2)).ravel() + diel = np.zeros((naux, naux), dtype=eris.dtype) - for s in [slice(*x) for x in lib.prange(0, nov, blksize)]: - v_ov = cderi_ov[:, s] - diel += np.dot(v_ov * chi0[s], v_ov.T) - v_ov = None + for p0,p1 in lib.prange(0, nocc*nvir, blksize): + ovL = eris.get_ov_blk(p0,p1) + ovL_chi = (ovL.T * chi0[p0:p1]).T + if isreal: + lib.ddot(ovL_chi.T, ovL, c=diel, beta=1) + else: + lib.dot(ovL_chi.T, ovL.conj(), c=diel, beta=1) + ovL = ovL_chi = None return diel def _get_scaled_legendre_roots(nw, x0=0.5): - """ + ''' Scale nw Legendre roots, which lie in the interval [-1, 1], so that they lie in [0, inf) Ref: www.cond-mat.de/events/correl19/manuscripts/ren.pdf @@ -164,21 +138,21 @@ def _get_scaled_legendre_roots(nw, x0=0.5): Returns: freqs : 1D array wts : 1D array - """ + ''' freqs, wts = np.polynomial.legendre.leggauss(nw) freqs_new = x0 * (1.0 + freqs) / (1.0 - freqs) wts = wts * 2.0 * x0 / (1.0 - freqs)**2 return freqs_new, wts def _get_clenshaw_curtis_roots(nw): - """ + ''' Clenshaw-Curtis quadrature on [0,inf) Ref: J. Chem. Phys. 132, 234114 (2010) Returns: freqs : 1D array wts : 1D array - """ + ''' freqs = np.zeros(nw) wts = np.zeros(nw) a = 0.2 @@ -191,33 +165,8 @@ def _get_clenshaw_curtis_roots(nw): wts[w] = a * np.pi * 0.25 / nw / (np.sin(t)**2) return freqs[::-1], wts[::-1] -def _ene_hf(mf=None, with_df=None): - """ - Args: - mf: converged mean-field object, can be either HF or KS - with_df: density fitting object - Returns: - e_hf: float, total Hartree-Fock energy - """ - assert mf.converged - hf_obj = mf if not isinstance(mf, scf.hf.KohnShamDFT) else mf.to_hf() - - if not getattr(hf_obj, 'with_df', None): - hf_obj = hf_obj.density_fit(with_df=with_df) - dm = hf_obj.make_rdm1() - - e_hf = hf_obj.energy_elec(dm=dm)[0] - e_hf += hf_obj.energy_nuc() - return e_hf - -def _mo_energy_without_core(rpa, mo_energy): - return mo_energy[get_frozen_mask(rpa)] - -def _mo_without_core(rpa, mo): - return mo[:,get_frozen_mask(rpa)] - -class DirectRPA(lib.StreamObject): +class RPA(dfmp2.DFMP2): _keys = { 'mol', 'frozen', @@ -226,104 +175,84 @@ class DirectRPA(lib.StreamObject): 'e_corr', 'e_hf', 'e_tot', } - def __init__(self, mf, frozen=None, auxbasis=None): - self.mol = mf.mol - self._scf = mf - self.verbose = self.mol.verbose - self.stdout = self.mol.stdout - self.max_memory = mf.max_memory - self.frozen = frozen - - # DF-RPA must use density fitting integrals - if getattr(mf, 'with_df', None): - self.with_df = mf.with_df - else: - self.with_df = df.DF(mf.mol) - if auxbasis: - self.with_df.auxbasis = auxbasis - else: - self.with_df.auxbasis = df.make_auxbasis(mf.mol, mp2fit=True) - - ################################################## - # don't modify the following attributes, they are not input options - self._nocc = None - self._nmo = None - self.mo_energy = mf.mo_energy - self.mo_coeff = mf.mo_coeff - self.mo_occ = mf.mo_occ - self.e_corr = None - self.e_hf = None - self.e_tot = None - - def dump_flags(self): - log = logger.Logger(self.stdout, self.verbose) + def dump_flags(self, verbose=None): + log = logger.new_logger(self, verbose) log.info('') log.info('******** %s ********', self.__class__) log.info('method = %s', self.__class__.__name__) - nocc = self.nocc - nvir = self.nmo - nocc - log.info('RPA nocc = %d, nvir = %d', nocc, nvir) + log.info('nocc = %d nmo = %d', self.nocc, self.nmo) if self.frozen is not None: - log.info('frozen orbitals = %d', self.frozen) + log.info('frozen orbitals = %s', self.frozen) return self - @property - def nocc(self): - return self.get_nocc() - @nocc.setter - def nocc(self, n): - self._nocc = n - - @property - def nmo(self): - return self.get_nmo() - @nmo.setter - def nmo(self, n): - self._nmo = n - - get_nocc = get_nocc - get_nmo = get_nmo - get_frozen_mask = get_frozen_mask - - def kernel(self, mo_energy=None, mo_coeff=None, cderi_ov=None, nw=40, x0=0.5): - """ + def kernel(self, eris=None, nw=40, x0=0.5): + ''' The kernel function for direct RPA - """ - + ''' + if np.iscomplexobj(self.mo_coeff): + ''' The code runs for complex-valued orbitals but the results ain't quite right + (very close though...). Throw an exception for now. + ''' + raise NotImplementedError + + log = logger.new_logger(self) cput0 = (logger.process_clock(), logger.perf_counter()) self.dump_flags() res = kernel( - self, mo_energy, mo_coeff, - cderi_ov=cderi_ov, nw=nw, x0=x0, - verbose=self.verbose - ) - self.e_tot, self.e_hf, self.e_corr = res + self, eris=eris, nw=nw, x0=x0, verbose=self.verbose) + self.e_hf, self.e_corr = res + + log.timer(self.__class__.__name__, *cput0) + + self._finalize() - logger.timer(self, 'RPA', *cput0) return self.e_corr - def make_e_ov(self, mo_energy=None): - """ + def _finalize(self): + '''Hook for dumping results and clearing up the object.''' + log = logger.new_logger(self) + log.note('E(%s) = %.15g E_corr = %.15g E_hf = %.15g', + self.__class__.__name__, self.e_tot, self.e_corr, self.e_hf) + + def get_e_hf(self): + if self.e_hf is None: + mf = self._scf + if isinstance(mf, scf.hf.KohnShamDFT): + mf = mf.to_hf() + if getattr(mf, 'with_df', None) is None: + mf = mf.density_fit(with_df=self.with_df) + dm = mf.make_rdm1() + self.e_hf = mf.energy_elec(dm=dm)[0] + mf.energy_nuc() + return self.e_hf + + def make_e_ov(self): + ''' Compute orbital energy differences - """ - if mo_energy is None: - mo_energy = _mo_energy_without_core(self, self.mo_energy) - - nocc = self.nocc - e_ov = (mo_energy[:nocc, None] - mo_energy[None, nocc:]).ravel() + ''' + log = logger.new_logger(self) + moeocc, moevir = self.split_mo_energy()[1:3] + e_ov = (moeocc[:,None] - moevir).ravel() gap = (-e_ov.max(), ) - logger.info(self, 'Lowest orbital energy difference: % 6.4e', np.min(gap)) + log.info('Lowest orbital energy difference: % 6.4e', np.min(gap)) if (np.min(gap) < 1e-3): - logger.warn(rpa, 'RPA code not well-defined for degenerate systems!') - logger.warn(rpa, 'Lowest orbital energy difference: % 6.4e', np.min(gap)) + log.warn('RPA code is not well-defined for degenerate systems!') + log.warn('Lowest orbital energy difference: % 6.4e', np.min(gap)) return e_ov - def make_dielectric_matrix(self, omega, e_ov=None, cderi_ov=None, blksize=None): - """ + def make_f_ov(self): + ''' + Compute orbital occupation number differences + ''' + focc, fvir = self.split_mo_occ()[1:3] + return (focc[:,None] - fvir).ravel() + + def make_dielectric_matrix(self, omega, e_ov=None, f_ov=None, eris=None, + max_memory=None, blksize=None): + ''' Args: omega : float, frequency e_ov : 1D array (nocc * nvir), orbital energy differences @@ -332,103 +261,63 @@ def make_dielectric_matrix(self, omega, e_ov=None, cderi_ov=None, blksize=None): Returns: diel : 2D array (naux, naux), dielectric matrix - """ - - assert e_ov is not None - assert cderi_ov is not None - - blksize = blksize or max(e_ov.size) + ''' + if e_ov is None: e_ov = self.make_e_ov() + if f_ov is None: f_ov = self.make_f_ov() + if eris is None: eris = self.ao2mo() + if max_memory is None: max_memory = self.max_memory + + if blksize is None: + mem_avail = max_memory - lib.current_memory()[0] + nocc, nvir, naux = eris.nocc, eris.nvir, eris.naux + dsize = eris.dsize + mem_blk = 2*naux * dsize/1e6 # ovL and ovL*chi0 + blksize = max(1, min(nocc*nvir, int(np.floor(mem_avail*0.7 / mem_blk)))) + else: + blksize = min(blksize, e_ov.size) - diel = 2.0 * make_dielectric_matrix( - omega, e_ov, - cderi_ov if isinstance(cderi_ov, np.ndarray) else cderi_ov["cderi_ov"], - blksize=blksize - ) + diel = make_dielectric_matrix(omega, e_ov, f_ov, eris, blksize=blksize) return diel - def ao2mo(self, mo_coeff=None, blksize=None): - if mo_coeff is None: - mo_coeff = _mo_without_core(self, self.mo_coeff) - nocc = self.nocc - norb = self.nmo - nvir = norb - nocc - naux = self.with_df.get_naoaux() - sov = (0, nocc, nocc, norb) # slice for OV block +dRPA = DirectRPA = RPA - blksize = naux if blksize is None else blksize - cderi_ov = None - - cput0 = (logger.process_clock(), logger.perf_counter()) - if blksize >= naux or self.mol.incore_anyway: - assert isinstance(self.with_df._cderi, np.ndarray) - cderi_ov = _ao2mo.nr_e2( - self.with_df._cderi, mo_coeff, - sov, aosym='s2', out=cderi_ov - ) - logger.timer(self, 'incore ao2mo', *cput0) - - else: - fswap = lib.H5TmpFile() - fswap.create_dataset('cderi_ov', (naux, nocc * nvir)) - - q0 = 0 - for cderi in self.with_df.loop(blksize=blksize): - q1 = q0 + cderi.shape[0] - v_ov = _ao2mo.nr_e2( - cderi, mo_coeff, - sov, aosym='s2' - ) - fswap['cderi_ov'][q0:q1] = v_ov - v_ov = None - q0 = q1 - - logger.timer(self, 'outcore ao2mo', *cput0) - cderi_ov = fswap - - return cderi_ov - -RPA = dRPA = DirectRPA if __name__ == '__main__': from pyscf import gto, dft mol = gto.Mole() - mol.verbose = 4 mol.atom = [ [8 , (0. , 0. , 0.)], [1 , (0. , -0.7571 , 0.5861)], [1 , (0. , 0.7571 , 0.5861)]] mol.basis = 'def2svp' mol.build() + mol.verbose = 4 mf = dft.RKS(mol) mf.xc = 'pbe' mf.kernel() rpa = RPA(mf) - rpa.verbose = 6 + rpa.verbose = 4 - nocc = rpa.nocc - nvir = rpa.nmo - nocc - norb = rpa.nmo - e_ov = - (rpa.mo_energy[:nocc, None] - rpa.mo_energy[None, nocc:]).ravel() - v_ov = rpa.ao2mo(rpa.mo_coeff, blksize=1) - e_corr_0 = rpa.kernel(cderi_ov=v_ov) + eris = rpa.ao2mo() + e_corr_0 = rpa.kernel(eris=eris) - print ('RPA e_tot, e_hf, e_corr = ', rpa.e_tot, rpa.e_hf, rpa.e_corr) assert (abs(rpa.e_corr - -0.307830040357800) < 1e-6) assert (abs(rpa.e_tot - -76.26651423730257) < 1e-6) # Another implementation of direct RPA N^6 - v_ov = np.array(v_ov["cderi_ov"]) - a = e_ov * np.eye(nocc * nvir) + 2 * np.dot(v_ov.T, v_ov) + e_ov = -rpa.make_e_ov() + nov = e_ov.size + v_ov = np.asarray(eris.get_ov_blk(0,nov).T, order='C') + a = e_ov * np.eye(nov) + 2 * np.dot(v_ov.T, v_ov) b = 2 * np.dot(v_ov.T, v_ov) - apb = a + b - amb = a - b - c = np.dot(amb, apb) - e_corr_1 = 0.5 * np.trace( - scipy.linalg.sqrtm(c) - a - ) + cmat = np.block([[a,b],[-b.conj(),-a.conj()]]) + ev = scipy.linalg.eig(cmat)[0] + ev = ev.real + ev = ev[ev>0] + e_corr_1 = 0.5 * (np.sum(ev) - np.trace(a)) assert abs(e_corr_0 - e_corr_1) < 1e-8 diff --git a/pyscf/gw/urpa.py b/pyscf/gw/urpa.py index cbb543bc75..31bf88485d 100755 --- a/pyscf/gw/urpa.py +++ b/pyscf/gw/urpa.py @@ -31,165 +31,120 @@ from pyscf.lib import logger from pyscf.ao2mo import _ao2mo from pyscf import df, scf -from pyscf.mp.ump2 import get_nocc, get_nmo, get_frozen_mask +from pyscf.mp import dfump2 -import pyscf.gw.rpa +from pyscf.gw.rpa import RPA einsum = lib.einsum -def _mo_energy_without_core(rpa, mo_energy): - moidx = get_frozen_mask(rpa) - mo_energy = (mo_energy[0][moidx[0]], mo_energy[1][moidx[1]]) - return np.asarray(mo_energy) - -def _mo_without_core(rpa, mo): - moidx = get_frozen_mask(rpa) - mo = (mo[0][:,moidx[0]], mo[1][:,moidx[1]]) - return np.asarray(mo) - -class URPA(pyscf.gw.rpa.RPA): - def dump_flags(self): - log = logger.Logger(self.stdout, self.verbose) - log.info('') - log.info('******** %s ********', self.__class__) - log.info('method = %s', self.__class__.__name__) - nocca, noccb = self.nocc - nmoa, nmob = self.nmo - nvira = nmoa - nocca - nvirb = nmob - noccb - log.info('RPA (nocca, noccb) = (%d, %d), (nvira, nvirb) = (%d, %d)', - nocca, noccb, nvira, nvirb) - if self.frozen is not None: - log.info('frozen orbitals = %s', str(self.frozen)) - return self - - get_nocc = get_nocc - get_nmo = get_nmo - get_frozen_mask = get_frozen_mask - - def make_e_ov(self, mo_energy=None): - """ - Compute orbital energy differences - """ - if mo_energy is None: - mo_energy = _mo_energy_without_core(self, self.mo_energy) - nocc_a, nocc_b = self.nocc - e_ov_a = (mo_energy[0][:nocc_a, None] - mo_energy[0][None, nocc_a:]).ravel() - e_ov_b = (mo_energy[1][:nocc_b, None] - mo_energy[1][None, nocc_b:]).ravel() +def make_dielectric_matrix(omega, e_ov, f_ov, eris, blksize=None): + ''' + Compute dielectric matrix at a given frequency omega - gap = (-e_ov_a.max(), -e_ov_b.max()) - logger.info(self, 'Lowest orbital energy difference: (% 6.4e, % 6.4e)', gap[0], gap[1]) + Args: + omega : float, frequency + e_ov : 1D array (nocc * nvir), orbital energy differences + eris : DF ERI object - if (np.min(gap) < 1e-3): - logger.warn(self, 'RPA code not well-defined for degenerate systems!') - logger.warn(self, 'Lowest orbital energy difference: % 6.4e', np.min(gap)) + Returns: + diel : 2D array (naux, naux), dielectric matrix + ''' + assert blksize is not None - return e_ov_a, e_ov_b + nocc, nvir, naux = eris.nocc, eris.nvir, eris.naux - def make_dielectric_matrix(self, omega, e_ov=None, cderi_ov=None, blksize=None): - """ - Args: - omega : float, frequency - mo_energy : (2, nmo), mean-field mo energy - mo_coeff : (2, nao, nmo), mean-field mo coefficient - cderi_ov : (2, naux, nocc, nvir), Cholesky decomposed ERI in OV subspace. + isreal = eris.dtype == np.float64 - Returns: - diel : 2D array (naux, naux), dielectric matrix - """ - assert cderi_ov is not None - assert e_ov is not None + diel = np.zeros((naux, naux), dtype=eris.dtype) - naux = self.with_df.get_naoaux() - blksize = blksize or max(e_ov[0].size, e_ov[1].size) + for s in [0,1]: + chi0 = (2.0 * e_ov[s] * f_ov[s] / (omega ** 2 + e_ov[s] ** 2)).ravel() + for p0,p1 in lib.prange(0, nocc[s]*nvir[s], blksize): + ovL = eris.get_ov_blk(s,p0,p1) + ovL_chi = (ovL.T * chi0[p0:p1]).T + if isreal: + lib.ddot(ovL_chi.T, ovL, c=diel, beta=1) + else: + lib.dot(ovL_chi.T, ovL.conj(), c=diel, beta=1) + ovL = ovL_chi = None - diel = np.zeros((naux, naux)) - for s, e_ov_s in enumerate((e_ov[0], e_ov[1])): - cderi_ov_s = cderi_ov[s] if isinstance(cderi_ov, tuple) else cderi_ov["cderi_ov_%d" % s] - diel += pyscf.gw.rpa.make_dielectric_matrix(omega, e_ov_s, cderi_ov_s, blksize=blksize) + return diel - return diel - def ao2mo(self, mo_coeff=None, blksize=None): - if mo_coeff is None: - mo_coeff = _mo_without_core(self, self.mo_coeff) +class URPA(dfump2.DFUMP2): - mo_coeff_a = mo_coeff[0] - mo_coeff_b = mo_coeff[1] + get_e_hf = RPA.get_e_hf + kernel = RPA.kernel + _finalize = RPA._finalize - nocc_a, nocc_b = self.nocc - norb_a, norb_b = self.nmo - nvir_a, nvir_b = norb_a - nocc_a, norb_b - nocc_b + def make_e_ov(self): + ''' + Compute orbital energy differences + ''' + log = logger.new_logger(self) + split_mo_energy = self.split_mo_energy() + e_ov = [(split_mo_energy[s][1][:,None] - split_mo_energy[s][2]).ravel() for s in [0,1]] - naux = self.with_df.get_naoaux() - sov_a = (0, nocc_a, nocc_a, norb_a) - sov_b = (0, nocc_b, nocc_b, norb_b) + gap = [-e_ov[s].max() for s in [0,1]] + log.info('Lowest orbital energy difference: (% 6.4e, % 6.4e)', gap[0], gap[1]) - blksize = naux if blksize is None else blksize - cderi_ov = None - cderi_ov_a = None - cderi_ov_b = None + if (np.min(gap) < 1e-3): + log.warn('RPA code is not well-defined for degenerate systems!') + log.warn('Lowest orbital energy difference: % 6.4e', np.min(gap)) - cput0 = (logger.process_clock(), logger.perf_counter()) - if blksize >= naux or self.mol.incore_anyway: - assert isinstance(self.with_df._cderi, np.ndarray) - cderi_ov_a = _ao2mo.nr_e2( - self.with_df._cderi, mo_coeff_a, - sov_a, aosym='s2', out=cderi_ov_a - ) + return e_ov - cderi_ov_b = _ao2mo.nr_e2( - self.with_df._cderi, mo_coeff_b, - sov_b, aosym='s2', out=cderi_ov_b - ) - cderi_ov = (cderi_ov_a, cderi_ov_b) + def make_f_ov(self): + ''' + Compute orbital occupation number differences + ''' + split_mo_occ = self.split_mo_occ() + return [(split_mo_occ[s][1][:,None] - split_mo_occ[s][2]).ravel() for s in [0,1]] - logger.timer(self, 'incore ao2mo', *cput0) + def make_dielectric_matrix(self, omega, e_ov=None, f_ov=None, eris=None, + max_memory=None, blksize=None): + ''' + Args: + omega : float, frequency + e_ov : 1D array (nocc * nvir), orbital energy differences + mo_coeff : (nao, nmo), mean-field mo coefficient + cderi_ov : (naux, nocc, nvir), Cholesky decomposed ERI in OV subspace. + Returns: + diel : 2D array (naux, naux), dielectric matrix + ''' + if e_ov is None: e_ov = self.make_e_ov() + if f_ov is None: f_ov = self.make_f_ov() + if eris is None: eris = self.ao2mo() + if max_memory is None: max_memory = self.max_memory + + if blksize is None: + mem_avail = max_memory - lib.current_memory()[0] + nocc, nvir, naux = eris.nocc, eris.nvir, eris.naux + dsize = eris.dsize + mem_blk = 2*naux * dsize/1e6 # ovL and ovL*chi0 + blksize = max(1, min(max(nocc)*max(nvir), int(np.floor(mem_avail*0.7 / mem_blk)))) else: - fswap = lib.H5TmpFile() - fswap.create_dataset('cderi_ov_0', (naux, nocc_a * nvir_a), 'f8') - fswap.create_dataset('cderi_ov_1', (naux, nocc_b * nvir_b), 'f8') - - q0 = 0 - for cderi in self.with_df.loop(blksize=blksize): - q1 = q0 + cderi.shape[0] + blksize = min(blksize, e_ov.size) - v_ov_a = _ao2mo.nr_e2( - cderi, mo_coeff_a, - sov_a, aosym='s2' - ) - fswap['cderi_ov_0'][q0:q1] = v_ov_a - v_ov_a = None + diel = make_dielectric_matrix(omega, e_ov, f_ov, eris, blksize=blksize) - v_ov_b = _ao2mo.nr_e2( - cderi, mo_coeff_b, - sov_b, aosym='s2' - ) - fswap['cderi_ov_1'][q0:q1] = v_ov_b - v_ov_b = None - - q0 = q1 - - logger.timer(self, 'outcore ao2mo', *cput0) - - cderi_ov = fswap - - return cderi_ov + return diel if __name__ == '__main__': from pyscf import gto, dft # Closed-shell unrestricted RPA mol = gto.Mole() - mol.verbose = 4 + mol.verbose = 0 mol.atom = [ [8 , (0. , 0. , 0.)], [1 , (0. , -0.7571 , 0.5861)], [1 , (0. , 0.7571 , 0.5861)]] mol.basis = 'def2svp' mol.build() + mol.verbose = 4 mf = dft.UKS(mol) mf.xc = 'pbe' @@ -197,7 +152,6 @@ def ao2mo(self, mo_coeff=None, blksize=None): # Shall be identical to the restricted RPA result rpa = URPA(mf) - rpa.max_memory = 0 rpa.verbose = 5 rpa.kernel() print ('RPA e_tot, e_hf, e_corr = ', rpa.e_tot, rpa.e_hf, rpa.e_corr) @@ -206,25 +160,20 @@ def ao2mo(self, mo_coeff=None, blksize=None): # Open-shell RPA mol = gto.Mole() - mol.verbose = 4 + mol.verbose = 0 mol.atom = 'F 0 0 0' mol.basis = 'def2-svp' mol.spin = 1 mol.build() + mol.verbose = 4 mf = dft.UKS(mol) mf.xc = 'pbe0' - mf.max_memory = 0 mf.kernel() rpa = URPA(mf) - rpa.max_memory = 0 rpa.verbose = 5 rpa.kernel() print ('RPA e_tot, e_hf, e_corr = ', rpa.e_tot, rpa.e_hf, rpa.e_corr) assert (abs(rpa.e_corr - -0.20980646878974454) < 1e-6) assert (abs(rpa.e_tot - -99.49455969299747) < 1e-6) - - - - diff --git a/pyscf/lib/CMakeLists.txt b/pyscf/lib/CMakeLists.txt index 6ba421c4ce..ea173d79de 100644 --- a/pyscf/lib/CMakeLists.txt +++ b/pyscf/lib/CMakeLists.txt @@ -148,6 +148,7 @@ add_subdirectory(vhf) add_subdirectory(ao2mo) add_subdirectory(mcscf) add_subdirectory(cc) +add_subdirectory(mp) add_subdirectory(ri) #add_subdirectory(localizer) add_subdirectory(pbc) diff --git a/pyscf/lib/mp/CMakeLists.txt b/pyscf/lib/mp/CMakeLists.txt new file mode 100644 index 0000000000..4db832a87c --- /dev/null +++ b/pyscf/lib/mp/CMakeLists.txt @@ -0,0 +1,22 @@ +# Copyright 2014-2018 The PySCF Developers. All Rights Reserved. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +add_library(mp SHARED + mp2.c) +add_dependencies(mp np_helper) + +set_target_properties(mp PROPERTIES + LIBRARY_OUTPUT_DIRECTORY ${PROJECT_SOURCE_DIR}) + +target_link_libraries(mp np_helper ${BLAS_LIBRARIES} ${OPENMP_C_PROPERTIES}) diff --git a/pyscf/lib/mp/mp2.c b/pyscf/lib/mp/mp2.c new file mode 100644 index 0000000000..f59d48dcb1 --- /dev/null +++ b/pyscf/lib/mp/mp2.c @@ -0,0 +1,517 @@ +/* Copyright 2014-2021 The PySCF Developers. All Rights Reserved. + + Licensed under the Apache License, Version 2.0 (the "License"); + you may not use this file except in compliance with the License. + You may obtain a copy of the License at + + http://www.apache.org/licenses/LICENSE-2.0 + + Unless required by applicable law or agreed to in writing, software + distributed under the License is distributed on an "AS IS" BASIS, + WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + See the License for the specific language governing permissions and + limitations under the License. + + * + * Author: Hong-Zhou Ye + */ + +#include +#include +#include "config.h" +#include "np_helper/np_helper.h" +#include "vhf/fblas.h" +#include "mp/mp2.h" + + +/* Get an array of pointers for each row of a 2D array of size n-by-m +*/ +const double ** _gen_ptr_arr(const double *p0, const size_t n, const size_t m) +{ + size_t i; + const double *p; + const double **parr = malloc(sizeof(double *) * n); + for (i = 0, p = p0; i < n; ++i) { + parr[i] = p; + p += m; + } + return parr; +} + +/* Generate MP2 jobs for AO range (i0,i0+nocci,j0,j0+noccj) with/without s2 symmetry. +*/ +size_t _MP2_gen_jobs(CacheJob *jobs, const int s2symm, + const size_t i0, const size_t j0, const size_t nocci, const size_t noccj) +{ + size_t i, j, ii, jj, m; + if (s2symm) { + for (m = 0, i = 0, ii = i0; i < nocci; ++i, ++ii) { + for (j = 0, jj = j0; j < noccj; ++j, ++jj) { + if (jj > ii) { + continue; + } + jobs[m].i = i; + jobs[m].j = j; + jobs[m].fac = (ii==jj)?(1):(2); + ++m; + } + } + } else { + for (m = 0, i = 0, ii = i0; i < nocci; ++i, ++ii) { + for (j = 0, jj = j0; j < noccj; ++j, ++jj) { + jobs[m].i = i; + jobs[m].j = j; + jobs[m].fac = 1; + ++m; + } + } + } + return m; +} + +/* Calculate DF-RMP2 energy for AO range (i0,i0+nocci,j0,j0+noccj) with real integrals + + Math: + for i in range(i0,i0+nocci): + for j in range(j0,j0+noccj): + if s2symm: + if i > j: continue + fac = 1 if i == j else 2 + else: + fac = 1 + vab = einsum('aL,bL->ab', iaL[i-i0], jbL[j-j0]) + vabT = vab.T + tab = vab / ∆eab + ed_out += dot(vab, tab) * fac + ex_out -= dot(vabT, tab) * fac +*/ +void MP2_contract_d(double *ed_out, double *ex_out, const int s2symm, + const double *batch_iaL, const double *batch_jbL, + const int i0, const int j0, const int nocci, const int noccj, + const int nocc, const int nvir, const int naux, + const double *moeoo, const double *moevv, + double *t2_out, const int t2_ex) +{ + + const int I1 = 1; + const double D0 = 0; + const double D1 = 1; + const char TRANS_Y = 'T'; + const char TRANS_N = 'N'; + + const int nvv = nvir*nvir; + const int nvx = nvir*naux; + + CacheJob *jobs = malloc(sizeof(CacheJob) * nocci*noccj); + size_t njob = _MP2_gen_jobs(jobs, s2symm, i0, j0, nocci, noccj); + + const double **parr_iaL = _gen_ptr_arr(batch_iaL, nocci, nvx); + const double **parr_jbL = _gen_ptr_arr(batch_jbL, noccj, nvx); + double **parr_t2 = NULL; + if (t2_out) { + parr_t2 = _gen_ptr_arr(t2_out, nocc*nocc, nvv); + } + +#pragma omp parallel default(none) \ + shared(njob, jobs, batch_iaL, batch_jbL, parr_iaL, parr_jbL, moeoo, moevv, naux, i0, j0, nocc, nvir, nvv, noccj, D0, D1, I1, TRANS_N, TRANS_Y, ed_out, ex_out, parr_t2, t2_ex) +{ + double *cache = malloc(sizeof(double) * nvv*3); + double *vab = cache; + double *vabT = vab + nvv; + double *tab = vabT + nvv; + double eij; + + const double *iaL, *jbL; + size_t i,j,a,m, ii, jj; + double ed=0, ex=0, fac; + +#pragma omp for schedule (dynamic, 4) + + for (m = 0; m < njob; ++m) { + i = jobs[m].i; + j = jobs[m].j; + fac = jobs[m].fac; + + iaL = parr_iaL[i]; + jbL = parr_jbL[j]; + eij = moeoo[i*noccj+j]; + + dgemm_(&TRANS_Y, &TRANS_N, &nvir, &nvir, &naux, + &D1, jbL, &naux, iaL, &naux, + &D0, vab, &nvir); + NPdtranspose(nvir, nvir, vab, vabT); + // tab = vab / eijab + for (a = 0; a < nvv; ++a) { + tab[a] = vab[a] / (eij - moevv[a]); + } + // vab, tab -> ed + ed += ddot_(&nvv, vab, &I1, tab, &I1) * fac; + // vab, tba -> ex + ex -= ddot_(&nvv, vabT, &I1, tab, &I1) * fac; + + // save t2 + if (parr_t2) { + ii = i + i0; + jj = j + j0; + if (t2_ex) { + NPdtranspose(nvir, nvir, tab, vabT); + for (a = 0; a < nvv; ++a) { + tab[a] -= vabT[a]; + } + } + NPdcopy(parr_t2[ii*nocc+jj], tab, nvv); + if (ii != jj) { + NPdtranspose(nvir, nvir, tab, parr_t2[jj*nocc+ii]); + } + } + } + free(cache); + +#pragma omp critical +{ + *ed_out += ed; + *ex_out += ex; +} + +} // parallel + + free(jobs); + free(parr_iaL); + free(parr_jbL); + +} + +/* Calculate DF-RMP2 OS energy for AO range (i0,i0+nocci,j0,j0+noccj) with real integrals + + Math: + for i in range(i0,i0+nocci): + for j in range(j0,j0+noccj): + vab = einsum('aL,bL->ab', iaL[i-i0], jbL[j-j0]) + tab = vab / ∆eab + ed_out += dot(vab, tab) * fac +*/ +void MP2_OS_contract_d(double *ed_out, + const double *batch_iaL, const double *batch_jbL, + const int i0, const int j0, const int nocci, const int noccj, + const int nocca, const int noccb, + const int nvira, const int nvirb, const int naux, + const double *moeoo, const double *moevv, + double *t2_out) +{ + + const int I1 = 1; + const double D0 = 0; + const double D1 = 1; + const char TRANS_Y = 'T'; + const char TRANS_N = 'N'; + + const int nvv = nvira*nvirb; + const int nvax = nvira*naux; + const int nvbx = nvirb*naux; + + CacheJob *jobs = malloc(sizeof(CacheJob) * nocci*noccj); + size_t njob = _MP2_gen_jobs(jobs, 0, i0, j0, nocci, noccj); + + const double **parr_iaL = _gen_ptr_arr(batch_iaL, nocci, nvax); + const double **parr_jbL = _gen_ptr_arr(batch_jbL, noccj, nvbx); + double **parr_t2 = NULL; + if (t2_out) { + parr_t2 = _gen_ptr_arr(t2_out, nocca*noccb, nvv); + } + +#pragma omp parallel default(none) \ + shared(njob, jobs, batch_iaL, batch_jbL, parr_iaL, parr_jbL, moeoo, moevv, naux, i0, j0, nocca, noccb, nvira, nvirb, nvv, noccj, D0, D1, I1, TRANS_N, TRANS_Y, ed_out, parr_t2) +{ + double *cache = malloc(sizeof(double) * nvv*2); + double *vab = cache; + double *tab = vab + nvv; + double eij; + + const double *iaL, *jbL; + size_t i,j,a,m, ii, jj; + double ed=0, fac; + +#pragma omp for schedule (dynamic, 4) + + for (m = 0; m < njob; ++m) { + i = jobs[m].i; + j = jobs[m].j; + fac = jobs[m].fac; + + iaL = parr_iaL[i]; + jbL = parr_jbL[j]; + eij = moeoo[i*noccj+j]; + + dgemm_(&TRANS_Y, &TRANS_N, &nvirb, &nvira, &naux, + &D1, jbL, &naux, iaL, &naux, + &D0, vab, &nvirb); + // tab = vab / eijab + for (a = 0; a < nvv; ++a) { + tab[a] = vab[a] / (eij - moevv[a]); + } + // vab, tab -> ed + ed += ddot_(&nvv, vab, &I1, tab, &I1) * fac; + + if (parr_t2) { + ii = i + i0; + jj = j + j0; + NPdcopy(parr_t2[ii*noccb+jj], tab, nvv); + } + } + free(cache); + +#pragma omp critical +{ + *ed_out += ed; +} + +} // parallel + + free(jobs); + free(parr_iaL); + free(parr_jbL); + +} + + +/* Calculate DF-RMP2 energy for AO range (i0,i0+nocci,j0,j0+noccj) with complex integrals + + Math: + for i in range(i0,i0+nocci): + for j in range(j0,j0+noccj): + if s2symm: + if i > j: continue + fac = 1 if i == j else 2 + else: + fac = 1 + vab = einsum('aL,bL->ab', iaL[i-i0], jbL[j-j0]) + vabT = vab.T + tab = conj(vab) / ∆eab + ed_out += dot(vab, tab) * fac + ex_out -= dot(vabT, tab) * fac +*/ +void MP2_contract_c(double *ed_out, double *ex_out, const int s2symm, + const double *batch_iaLR, const double *batch_iaLI, + const double *batch_jbLR, const double *batch_jbLI, + const int i0, const int j0, const int nocci, const int noccj, + const int nvir, const int naux, + const double *moeoo, const double *moevv) +{ + + const int I1 = 1; + const double D0 = 0; + const double D1 = 1; + const double Dm1 = -1; + const char TRANS_Y = 'T'; + const char TRANS_N = 'N'; + + const int nvv = nvir*nvir; + const int nvx = nvir*naux; + + CacheJob *jobs = malloc(sizeof(CacheJob) * nocci*noccj); + size_t njob = _MP2_gen_jobs(jobs, s2symm, i0, j0, nocci, noccj); + + const double **parr_iaLR = _gen_ptr_arr(batch_iaLR, nocci, nvx); + const double **parr_iaLI = _gen_ptr_arr(batch_iaLI, nocci, nvx); + const double **parr_jbLR = _gen_ptr_arr(batch_jbLR, noccj, nvx); + const double **parr_jbLI = _gen_ptr_arr(batch_jbLI, noccj, nvx); + +#pragma omp parallel default(none) \ + shared(njob, jobs, batch_iaLR, batch_iaLI, batch_jbLR, batch_jbLI, parr_iaLR, parr_iaLI, parr_jbLR, parr_jbLI, moeoo, moevv, naux, nvir, nvv, noccj, D0, D1, Dm1, I1, TRANS_N, TRANS_Y, ed_out, ex_out) +{ + double *cache = malloc(sizeof(double) * nvv*6); + double *vabR = cache; + double *vabI = vabR + nvv; + double *vabTR = vabI + nvv; + double *vabTI = vabTR + nvv; + double *tabR = vabTI + nvv; + double *tabI = tabR + nvv; + double eij; + + const double *iaLR, *iaLI, *jbLR, *jbLI; + size_t i,j,a,m; + double ed=0, ex=0, fac; + +#pragma omp for schedule (dynamic, 4) + + for (m = 0; m < njob; ++m) { + i = jobs[m].i; + j = jobs[m].j; + fac = jobs[m].fac; + + iaLR = parr_iaLR[i]; iaLI = parr_iaLI[i]; + jbLR = parr_jbLR[j]; jbLI = parr_jbLI[j]; + eij = moeoo[i*noccj+j]; + + // einsum([i]aL,[j]bL) -> [i][j]ab + dgemm_(&TRANS_Y, &TRANS_N, &nvir, &nvir, &naux, + &D1, jbLR, &naux, iaLR, &naux, + &D0, vabR, &nvir); + dgemm_(&TRANS_Y, &TRANS_N, &nvir, &nvir, &naux, + &Dm1, jbLI, &naux, iaLI, &naux, + &D1, vabR, &nvir); + dgemm_(&TRANS_Y, &TRANS_N, &nvir, &nvir, &naux, + &D1, jbLR, &naux, iaLI, &naux, + &D0, vabI, &nvir); + dgemm_(&TRANS_Y, &TRANS_N, &nvir, &nvir, &naux, + &D1, jbLI, &naux, iaLR, &naux, + &D1, vabI, &nvir); + NPdtranspose(nvir, nvir, vabR, vabTR); + NPdtranspose(nvir, nvir, vabI, vabTI); + // tab = vab / eijab + for (a = 0; a < nvv; ++a) { + tabR[a] = vabR[a] / (eij - moevv[a]); + tabI[a] = -vabI[a] / (eij - moevv[a]); + } + // vab, tab -> ed + ed += ddot_(&nvv, vabR, &I1, tabR, &I1) * fac; + ed -= ddot_(&nvv, vabI, &I1, tabI, &I1) * fac; + // vab_ex, tab -> ex + ex -= ddot_(&nvv, vabTR, &I1, tabR, &I1) * fac; + ex += ddot_(&nvv, vabTI, &I1, tabI, &I1) * fac; + } + free(cache); + +#pragma omp critical +{ + *ed_out += ed; + *ex_out += ex; +} + +} // parallel + + free(jobs); + free(parr_iaLR); free(parr_iaLI); + free(parr_jbLR); free(parr_jbLI); + +} + +/* Calculate DF-RMP2 OS energy for AO range (i0,i0+nocci,j0,j0+noccj) with complex integrals + + Math: + for i in range(i0,i0+nocci): + for j in range(j0,j0+noccj): + vab = einsum('aL,bL->ab', iaL[i-i0], jbL[j-j0]) + tab = conj(vab) / ∆eab + ed_out += dot(vab, tab) +*/ +void MP2_OS_contract_c(double *ed_out, + const double *batch_iaLR, const double *batch_iaLI, + const double *batch_jbLR, const double *batch_jbLI, + const int i0, const int j0, const int nocci, const int noccj, + const int nvira, const int nvirb, const int naux, + const double *moeoo, const double *moevv) +{ + + const int I1 = 1; + const double D0 = 0; + const double D1 = 1; + const double Dm1 = -1; + const char TRANS_Y = 'T'; + const char TRANS_N = 'N'; + + const int nvv = nvira*nvirb; + const int nvax = nvira*naux; + const int nvbx = nvirb*naux; + + CacheJob *jobs = malloc(sizeof(CacheJob) * nocci*noccj); + size_t njob = _MP2_gen_jobs(jobs, 0, i0, j0, nocci, noccj); + + const double **parr_iaLR = _gen_ptr_arr(batch_iaLR, nocci, nvax); + const double **parr_iaLI = _gen_ptr_arr(batch_iaLI, nocci, nvax); + const double **parr_jbLR = _gen_ptr_arr(batch_jbLR, noccj, nvbx); + const double **parr_jbLI = _gen_ptr_arr(batch_jbLI, noccj, nvbx); + +#pragma omp parallel default(none) \ + shared(njob, jobs, batch_iaLR, batch_iaLI, batch_jbLR, batch_jbLI, parr_iaLR, parr_iaLI, parr_jbLR, parr_jbLI, moeoo, moevv, naux, nvira, nvirb, nvv, noccj, D0, D1, Dm1, I1, TRANS_N, TRANS_Y, ed_out) +{ + double *cache = malloc(sizeof(double) * nvv*4); + double *vabR = cache; + double *vabI = vabR + nvv; + double *tabR = vabI + nvv; + double *tabI = tabR + nvv; + double eij; + + const double *iaLR, *iaLI, *jbLR, *jbLI; + size_t i,j,a,m; + double ed=0, fac; + +#pragma omp for schedule (dynamic, 4) + + for (m = 0; m < njob; ++m) { + i = jobs[m].i; + j = jobs[m].j; + fac = jobs[m].fac; + + iaLR = parr_iaLR[i]; iaLI = parr_iaLI[i]; + jbLR = parr_jbLR[j]; jbLI = parr_jbLI[j]; + eij = moeoo[i*noccj+j]; + + // einsum([i]aL,[j]bL) -> [i][j]ab + dgemm_(&TRANS_Y, &TRANS_N, &nvirb, &nvira, &naux, + &D1, jbLR, &naux, iaLR, &naux, + &D0, vabR, &nvirb); + dgemm_(&TRANS_Y, &TRANS_N, &nvirb, &nvira, &naux, + &Dm1, jbLI, &naux, iaLI, &naux, + &D1, vabR, &nvirb); + dgemm_(&TRANS_Y, &TRANS_N, &nvirb, &nvira, &naux, + &D1, jbLR, &naux, iaLI, &naux, + &D0, vabI, &nvirb); + dgemm_(&TRANS_Y, &TRANS_N, &nvirb, &nvira, &naux, + &D1, jbLI, &naux, iaLR, &naux, + &D1, vabI, &nvirb); + // tab = vab / eijab + for (a = 0; a < nvv; ++a) { + tabR[a] = vabR[a] / (eij - moevv[a]); + tabI[a] = -vabI[a] / (eij - moevv[a]); + } + // vab, tab -> ed + ed += ddot_(&nvv, vabR, &I1, tabR, &I1) * fac; + ed -= ddot_(&nvv, vabI, &I1, tabI, &I1) * fac; + } + free(cache); + +#pragma omp critical +{ + *ed_out += ed; +} + +} // parallel + + free(jobs); + free(parr_iaLR); free(parr_iaLI); + free(parr_jbLR); free(parr_jbLI); + +} + +#ifdef _OPENMP +void trisolve_parallel_grp(double *low, double *b, const int n, const int nrhs, const int grpfac) +{ + int ntmax = omp_get_max_threads(); + int ngrp = grpfac*ntmax; + int mgrp = floor((double) (nrhs + ngrp - 1) / ngrp); + ngrp = (int) floor( (double) (nrhs + mgrp - 1) / mgrp); + const double **parr_b = _gen_ptr_arr(b, nrhs, n); +#pragma omp parallel default(none) shared(low, b, n, nrhs, ngrp, mgrp, parr_b) +{ + const char SIDE = 'L'; + const char UPLO = 'L'; + const char TRANS = 'N'; + const char DIAG = 'N'; + const double D1 = 1; + + int i; + int info; + double * bi; + + int igrp, i0, di; + +#pragma omp for schedule (dynamic, 4) + for (igrp = 0; igrp < ngrp; ++igrp) { + i0 = igrp * mgrp; + di = (i0+mgrp<=nrhs) ? (mgrp) : (nrhs-i0); + dtrsm_(&SIDE, &UPLO, &TRANS, &DIAG, &n, &di, &D1, low, &n, parr_b[i0], &n); + } +} // parallel +} +#endif diff --git a/pyscf/lib/mp/mp2.h b/pyscf/lib/mp/mp2.h new file mode 100644 index 0000000000..8710874f26 --- /dev/null +++ b/pyscf/lib/mp/mp2.h @@ -0,0 +1,44 @@ +/* Copyright 2014-2021 The PySCF Developers. All Rights Reserved. + + Licensed under the Apache License, Version 2.0 (the "License"); + you may not use this file except in compliance with the License. + You may obtain a copy of the License at + + http://www.apache.org/licenses/LICENSE-2.0 + + Unless required by applicable law or agreed to in writing, software + distributed under the License is distributed on an "AS IS" BASIS, + WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + See the License for the specific language governing permissions and + limitations under the License. + + * + * Author: Hong-Zhou Ye + */ + +typedef struct { + size_t i; + size_t j; + double fac; +} CacheJob; + +const double ** _gen_ptr_arr(const double *, const size_t, const size_t); +size_t _MP2_gen_jobs(CacheJob *, const int, const size_t, const size_t, const size_t, const size_t); +void MP2_contract_d(double *, double *, const int, + const double *, const double *, + const int, const int, const int, const int, + const int, const int, const int, + const double *, const double *, + double *, const int); +void MP2_contract_c(double *, double *, const int, + const double *, const double *, + const double *, const double *, + const int, const int, const int, const int, + const int, const int, + const double *, const double *); +void MP2_OS_contract_c(double *, + const double *, const double *, + const double *, const double *, + const int, const int, const int, const int, + const int, const int, const int, + const double *, const double *); diff --git a/pyscf/mp/__init__.py b/pyscf/mp/__init__.py index 3b084823c3..5c26064471 100644 --- a/pyscf/mp/__init__.py +++ b/pyscf/mp/__init__.py @@ -20,6 +20,7 @@ from pyscf.mp import mp2 from pyscf.mp import dfmp2 from pyscf.mp import ump2 +from pyscf.mp import dfump2 from pyscf.mp import gmp2 from pyscf.mp import dfgmp2 diff --git a/pyscf/mp/dfmp2.py b/pyscf/mp/dfmp2.py index fc3813c8a7..9ee63c2c6d 100644 --- a/pyscf/mp/dfmp2.py +++ b/pyscf/mp/dfmp2.py @@ -17,61 +17,102 @@ density fitting MP2, 3-center integrals incore. ''' -import numpy +import h5py +import ctypes +import numpy as np +import scipy.linalg +from functools import reduce from pyscf import lib from pyscf.lib import logger from pyscf.ao2mo import _ao2mo from pyscf import df from pyscf.mp import mp2 -from pyscf.mp.mp2 import make_rdm1, make_rdm2 +from pyscf.mp.mp2 import make_rdm1, make_rdm2, _mo_splitter from pyscf import __config__ WITH_T2 = getattr(__config__, 'mp_dfmp2_with_t2', True) +THRESH_LINDEP = getattr(__config__, 'mp_dfmp2_thresh_lindep', 1e-10) +libmp = lib.load_library('libmp') -def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2, - verbose=logger.NOTE): - if mo_energy is not None or mo_coeff is not None: - # For backward compatibility. In pyscf-1.4 or earlier, mp.frozen is - # not supported when mo_energy or mo_coeff is given. - assert (mp.frozen == 0 or mp.frozen is None) - if eris is None: eris = mp.ao2mo(mo_coeff) - if mo_energy is None: mo_energy = eris.mo_energy - if mo_coeff is None: mo_coeff = eris.mo_coeff +def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2, verbose=None): - nocc = mp.nocc - nvir = mp.nmo - nocc - naux = mp.with_df.get_naoaux() - eia = mo_energy[:nocc,None] - mo_energy[None,nocc:] + log = logger.new_logger(mp, verbose) + + if eris is None: eris = mp.ao2mo() + + nocc, nvir, naux = eris.nocc, eris.nvir, eris.naux + occ_energy, vir_energy = mp.split_mo_energy()[1:3] + moevv = np.asarray(vir_energy[:,None] + vir_energy, order='C') + + mem_avail = mp.max_memory - lib.current_memory()[0] if with_t2: - t2 = numpy.empty((nocc,nocc,nvir,nvir), dtype=mo_coeff.dtype) + t2 = np.zeros((nocc,nocc,nvir,nvir), dtype=eris.dtype) + t2_ptr = t2.ctypes.data_as(ctypes.c_void_p) + mem_avail -= t2.size * eris.dsize / 1e6 else: t2 = None + t2_ptr = lib.c_null_ptr() - Lov = numpy.empty((naux, nocc*nvir)) - p1 = 0 - for istep, qov in enumerate(mp.loop_ao2mo(mo_coeff, nocc)): - logger.debug(mp, 'Load cderi step %d', istep) - p0, p1 = p1, p1 + qov.shape[0] - Lov[p0:p1] = qov + if mem_avail < 0: + log.error('Insufficient memory for holding t2 incore. Please rerun with `with_t2 = False`.') + raise MemoryError emp2_ss = emp2_os = 0 - for i in range(nocc): - buf = numpy.dot(Lov[:,i*nvir:(i+1)*nvir].T, - Lov).reshape(nvir,nocc,nvir) - gi = numpy.asarray(buf) - gi = gi.reshape(nvir,nocc,nvir).transpose(1,0,2) - t2i = gi/lib.direct_sum('jb+a->jba', eia, eia[i]) - edi = numpy.einsum('jab,jab', t2i, gi) * 2 - exi = -numpy.einsum('jab,jba', t2i, gi) - emp2_ss += edi*0.5 + exi - emp2_os += edi*0.5 - if with_t2: - t2[i] = t2i - buf = gi = t2i = None # free mem + drv = libmp.MP2_contract_d + + # determine occ blksize + if isinstance(eris.ovL, np.ndarray): # incore ovL + occ_blksize = nocc + else: # outcore ovL + # 3*V^2 (for C driver) + 2*[O]XV (for iaL & jaL) = mem + occ_blksize = int(np.floor((mem_avail*0.6*1e6/eris.dsize - 3*nvir**2)/(2*naux*nvir))) + occ_blksize = min(nocc, max(1, occ_blksize)) + + log.debug('occ blksize for %s loop: %d/%d', mp.__class__.__name__, occ_blksize, nocc) + + cput1 = (logger.process_clock(), logger.perf_counter()) + + emp2_ss = emp2_os = 0 + for ibatch,(i0,i1) in enumerate(lib.prange(0,nocc,occ_blksize)): + nocci = i1-i0 + iaL = eris.get_occ_blk(i0,i1) + for jbatch,(j0,j1) in enumerate(lib.prange(0,nocc,occ_blksize)): + noccj = j1-j0 + if ibatch == jbatch: + jbL = iaL + else: + jbL = eris.get_occ_blk(j0,j1) + + ed = np.zeros(1, dtype=np.float64) + ex = np.zeros(1, dtype=np.float64) + moeoo_block = np.asarray( + occ_energy[i0:i1,None] + occ_energy[j0:j1], order='C') + s2symm = 1 + t2_ex = 0 + drv( + ed.ctypes.data_as(ctypes.c_void_p), + ex.ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(s2symm), + iaL.ctypes.data_as(ctypes.c_void_p), + jbL.ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(i0), ctypes.c_int(j0), + ctypes.c_int(nocci), ctypes.c_int(noccj), + ctypes.c_int(nocc), ctypes.c_int(nvir), ctypes.c_int(naux), + moeoo_block.ctypes.data_as(ctypes.c_void_p), + moevv.ctypes.data_as(ctypes.c_void_p), + t2_ptr, ctypes.c_int(t2_ex) + ) + emp2_ss += ed[0] + ex[0] + emp2_os += ed[0] + + jbL = None + iaL = None + + cput1 = log.timer_debug1('i-block [%d:%d]/%d' % (i0,i1,nocc), *cput1) emp2_ss = emp2_ss.real emp2_os = emp2_os.real @@ -81,42 +122,46 @@ def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2, class DFMP2(mp2.MP2): - _keys = {'with_df'} + _keys = {'with_df', 'mo_energy', 'force_outcore'} - def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None): + def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None, mo_energy=None): mp2.MP2.__init__(self, mf, frozen, mo_coeff, mo_occ) + + self.mo_energy = get_mo_energy(mf, self.mo_coeff, self.mo_occ, mo_energy) + if getattr(mf, 'with_df', None): self.with_df = mf.with_df else: self.with_df = df.DF(mf.mol) self.with_df.auxbasis = df.make_auxbasis(mf.mol, mp2fit=True) + # DEBUG: + self.force_outcore = False + + def kernel(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): + return mp2.MP2.kernel(self, mo_energy, mo_coeff, eris, with_t2) + + def split_mo_coeff(self, mo_coeff=None): + if mo_coeff is None: mo_coeff = self.mo_coeff + masks = _mo_splitter(self) + return [mo_coeff[:,m] for m in masks] + + def split_mo_energy(self, mo_energy=None): + if mo_energy is None: mo_energy = self.mo_energy + masks = _mo_splitter(self) + return [mo_energy[m] for m in masks] + + def split_mo_occ(self, mo_occ=None): + if mo_occ is None: mo_occ = self.mo_occ + masks = _mo_splitter(self) + return [mo_occ[m] for m in masks] + def reset(self, mol=None): self.with_df.reset(mol) return mp2.MP2.reset(self, mol) - def loop_ao2mo(self, mo_coeff, nocc): - mo = numpy.asarray(mo_coeff, order='F') - nmo = mo.shape[1] - ijslice = (0, nocc, nocc, nmo) - Lov = None - with_df = self.with_df - - nvir = nmo - nocc - naux = with_df.get_naoaux() - mem_now = lib.current_memory()[0] - max_memory = max(2000, self.max_memory*.9-mem_now) - blksize = int(min(naux, max(with_df.blockdim, - (max_memory*1e6/8-nocc*nvir**2*2)/(nocc*nvir)))) - for eri1 in with_df.loop(blksize=blksize): - Lov = _ao2mo.nr_e2(eri1, mo, ijslice, aosym='s2', out=Lov) - yield Lov - - def ao2mo(self, mo_coeff=None): - eris = mp2._ChemistsERIs() - # Initialize only the mo_coeff - eris._common_init_(self, mo_coeff) - return eris + def ao2mo(self, mo_coeff=None, ovL=None, ovL_to_save=None): + return _make_df_eris(self, mo_coeff, ovL, ovL_to_save) def make_rdm1(self, t2=None, ao_repr=False, with_frozen=True): if t2 is None: @@ -150,6 +195,400 @@ def init_amps(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): del (WITH_T2) +def get_mo_energy(mf, mo_coeff, mo_occ, mo_energy=None): + if mo_energy is not None: + return mo_energy + if mo_coeff is mf.mo_coeff and mf.converged: + return mf.mo_energy + + # rebuild fock + dm = mf.make_rdm1(mo_coeff, mo_occ) + vhf = mf.get_veff(dm) + fockao = mf.get_fock(vhf=vhf, dm=dm) + if np.asarray(dm).ndim == 2: # RHF + return np.diag(reduce(lib.dot, (mo_coeff.T.conj(), fockao, mo_coeff))).real + else: + return [np.diag(reduce(lib.dot, (mo_coeff[i].T.conj(), fockao[i], mo_coeff[i]))).real + for i in [0,1]] + + +def _make_df_eris(mp, mo_coeff=None, ovL=None, ovL_to_save=None, verbose=None): + log = logger.new_logger(mp, verbose) + + with_df = getattr(mp, 'with_df', None) + assert( with_df is not None ) + + if with_df._cderi is None: + log.debug('Caching ovL-type integrals directly') + if with_df.auxmol is None: + with_df.auxmol = df.addons.make_auxmol(with_df.mol, with_df.auxbasis) + else: + log.debug('Caching ovL-type integrals by transforming saved AO 3c integrals.') + + if mo_coeff is None: mo_coeff = mp.mo_coeff + occ_coeff, vir_coeff = mp.split_mo_coeff()[1:3] + + # determine incore or outcore + nocc = occ_coeff.shape[1] + nvir = vir_coeff.shape[1] + naux = with_df.auxmol.nao_nr() + + if ovL is not None: + if isinstance(ovL, np.ndarray): + outcore = False + elif isinstance(ovL, str): + outcore = True + else: + log.error('Unknown data type %s for input `ovL` (should be np.ndarray or str).', + type(ovL)) + raise TypeError + else: + mem_now = mp.max_memory - lib.current_memory()[0] + mem_df = nocc*nvir*naux*8/1024**2. + log.debug('ao2mo est mem= %.2f MB avail mem= %.2f MB', mem_df, mem_now) + # DEBUG: + if mp.force_outcore: + outcore = True + else: + outcore = (ovL_to_save is not None) or (mem_now*0.8 < mem_df) + log.debug('ovL-type integrals are cached %s', 'outcore' if outcore else 'incore') + + if outcore: + eris = _DFOUTCOREERIS(with_df, occ_coeff, vir_coeff, mp.max_memory, + ovL=ovL, ovL_to_save=ovL_to_save, + verbose=log.verbose, stdout=log.stdout) + else: + eris = _DFINCOREERIS(with_df, occ_coeff, vir_coeff, mp.max_memory, + ovL=ovL, + verbose=log.verbose, stdout=log.stdout) + eris.build() + + return eris + + +class _DFINCOREERIS: + def __init__(self, with_df, occ_coeff, vir_coeff, max_memory, ovL=None, + verbose=None, stdout=None): + self.with_df = with_df + self.occ_coeff = occ_coeff + self.vir_coeff = vir_coeff + + self.max_memory = max_memory + self.verbose = verbose + self.stdout = stdout + + self.dtype = self.occ_coeff.dtype + assert( self.dtype == np.float64 ) # FIXME: support complex + self.dsize = 8 + + self.ovL = ovL + + @property + def nocc(self): + return self.occ_coeff.shape[1] + @property + def nvir(self): + return self.vir_coeff.shape[1] + @property + def naux(self): + return self.ovL.shape[-1] + + def build(self): + log = logger.new_logger(self) + if self.ovL is None: + if self.with_df._cderi is None: + self.ovL = _init_mp_df_eris_direct(self.with_df, self.occ_coeff, self.vir_coeff, + self.max_memory, log=log) + else: + self.ovL = _init_mp_df_eris(self.with_df, self.occ_coeff, self.vir_coeff, + self.max_memory, log=log) + + def get_occ_blk(self, i0,i1): + nvir, naux = self.nvir, self.naux + return np.asarray(self.ovL[i0*nvir:i1*nvir], order='C').reshape(i1-i0,nvir,naux) + def get_ov_blk(self, ia0,ia1): + return np.asarray(self.ovL[ia0:ia1], order='C') + + +class _DFOUTCOREERIS(_DFINCOREERIS): + def __init__(self, with_df, occ_coeff, vir_coeff, max_memory, ovL=None, ovL_to_save=None, + verbose=None, stdout=None): + _DFINCOREERIS.__init__(self, with_df, occ_coeff, vir_coeff, max_memory, None, + verbose, stdout) + + self._ovL = ovL + self._ovL_to_save = ovL_to_save + + def build(self): + log = logger.new_logger(self) + with_df = self.with_df + if self._ovL is None: + if isinstance(self._ovL_to_save, str): + self.feri = lib.H5FileWrap(self._ovL_to_save, 'w') + else: + self.feri = lib.H5TmpFile() + log.debug('ovL is saved to %s', self.feri.filename) + if with_df._cderi is None: + _init_mp_df_eris_direct(with_df, self.occ_coeff, self.vir_coeff, self.max_memory, + h5obj=self.feri, log=log) + else: + _init_mp_df_eris(with_df, self.occ_coeff, self.vir_coeff, self.max_memory, + h5obj=self.feri, log=log) + self.ovL = self.feri['ovL'] + elif isinstance(self._ovL, str): + self.feri = h5py.File(self._ovL, 'r') + log.debug('ovL is read from %s', self.feri.filename) + assert( 'ovL' in self.feri ) + self.ovL = self.feri['ovL'] + else: + raise RuntimeError + +def _init_mp_df_eris(with_df, occ_coeff, vir_coeff, max_memory, h5obj=None, log=None): + if log is None: log = logger.new_logger(with_df) + + nao,nocc = occ_coeff.shape + nvir = vir_coeff.shape[1] + nmo = nocc + nvir + nao_pair = nao**2 + naux = with_df.get_naoaux() + + dtype = occ_coeff.dtype + assert( dtype == np.float64 ) + dsize = 8 + + mo = np.asarray(np.hstack((occ_coeff,vir_coeff)), order='F') + ijslice = (0, nocc, nocc, nmo) + + if h5obj is None: # incore + ovL = np.empty((nocc*nvir,naux), dtype=dtype) + else: + ovL_shape = (nocc*nvir,naux) + ovL = h5obj.create_dataset('ovL', ovL_shape, dtype=dtype, chunks=(1,*ovL_shape[1:])) + + mem_avail = max_memory - lib.current_memory()[0] + + if isinstance(ovL, np.ndarray): + # incore: batching aux (OV + Nao_pair) * [X] = M + mem_auxblk = (nao_pair+nocc*nvir) * dsize/1e6 + aux_blksize = min(naux, max(1, int(np.floor(mem_avail*0.5 / mem_auxblk)))) + log.debug('aux blksize for incore ao2mo: %d/%d', aux_blksize, naux) + buf = np.empty(aux_blksize*nocc*nvir, dtype=dtype) + ijslice = (0,nocc,nocc,nmo) + + p1 = 0 + for Lpq in with_df.loop(blksize=aux_blksize): + p0, p1 = p1, p1+Lpq.shape[0] + out = _ao2mo.nr_e2(Lpq, mo, ijslice, aosym='s2', out=buf) + ovL[:,p0:p1] = out.T + Lpq = out = None + buf = None + else: + # outcore: batching occ [O]XV and aux ([O]V + Nao_pair)*[X] + mem_occblk = naux*nvir * dsize/1e6 + occ_blksize = min(nocc, max(1, int(np.floor(mem_avail*0.6 / mem_occblk)))) + mem_auxblk = (occ_blksize*nvir+nao_pair) * dsize/1e6 + aux_blksize = min(naux, max(1, int(np.floor(mem_avail*0.3 / mem_auxblk)))) + log.debug('occ blksize for outcore ao2mo: %d/%d', occ_blksize, nocc) + log.debug('aux blksize for outcore ao2mo: %d/%d', aux_blksize, naux) + buf = np.empty(naux*occ_blksize*nvir, dtype=dtype) + buf2 = np.empty(aux_blksize*occ_blksize*nvir, dtype=dtype) + + for i0,i1 in lib.prange(0,nocc,occ_blksize): + nocci = i1-i0 + ijslice = (i0,i1,nocc,nmo) + p1 = 0 + OvL = np.ndarray((nocci*nvir,naux), dtype=dtype, buffer=buf) + for Lpq in with_df.loop(blksize=aux_blksize): + p0, p1 = p1, p1+Lpq.shape[0] + out = _ao2mo.nr_e2(Lpq, mo, ijslice, aosym='s2', out=buf2) + OvL[:,p0:p1] = out.T + Lpq = out = None + ovL[i0*nvir:i1*nvir] = OvL # this avoids slow operations like ovL[i0:i1,:,p0:p1] = ... + OvL = None + buf = buf2 = None + + return ovL + + +def _init_mp_df_eris_direct(with_df, occ_coeff, vir_coeff, max_memory, h5obj=None, log=None): + from pyscf import gto + from pyscf.df.incore import fill_2c2e + from pyscf.ao2mo.outcore import balance_partition + + if log is None: log = logger.new_logger(with_df) + + mol = with_df.mol + auxmol = with_df.auxmol + nbas = mol.nbas + nao,nocc = occ_coeff.shape + nvir = vir_coeff.shape[1] + nmo = nocc + nvir + nao_pair = nao*(nao+1)//2 + naoaux = auxmol.nao_nr() + + dtype = occ_coeff.dtype + assert( dtype == np.float64 ) + dsize = 8 + + mo = np.asarray(np.hstack((occ_coeff,vir_coeff)), order='F') + ijslice = (0, nocc, nocc, nmo) + + tspans = np.zeros((5,2)) + tnames = ['j2c', 'j3c', 'xform', 'save', 'fit'] + tick = (logger.process_clock(), logger.perf_counter()) + # precompute for fitting + j2c = fill_2c2e(mol, auxmol) + try: + m2c = scipy.linalg.cholesky(j2c, lower=True) + tag = 'cd' + except scipy.linalg.LinAlgError: + e, u = np.linalg.eigh(j2c) + cond = abs(e).max() / abs(e).min() + keep = abs(e) > THRESH_LINDEP + log.debug('cond(j2c) = %g', cond) + log.debug('keep %d/%d cderi vectors', np.count_nonzero(keep), keep.size) + e = e[keep] + u = u[:,keep] + m2c = lib.dot(u*e**-0.5, u.T.conj()) + tag = 'eig' + j2c = None + naux = m2c.shape[1] + tock = (logger.process_clock(), logger.perf_counter()) + tspans[0] += np.asarray(tock) - np.asarray(tick) + + mem_avail = max_memory - lib.current_memory()[0] + + incore = h5obj is None + if incore: + ovL = np.empty((nocc*nvir,naoaux), dtype=dtype) + mem_avail -= ovL.size * dsize / 1e6 + else: + ovL_shape = (nocc*nvir,naux) + ovL = h5obj.create_dataset('ovL', ovL_shape, dtype=dtype, chunks=(1,*ovL_shape[1:])) + h5tmp = lib.H5TmpFile() + Lov0_shape = (naoaux,nocc*nvir) + Lov0 = h5tmp.create_dataset('Lov0', Lov0_shape, dtype=dtype, chunks=(1,*Lov0_shape[1:])) + + # buffer + mem_blk = nao_pair*2 * dsize / 1e6 + aux_blksize = max(1, min(naoaux, int(np.floor(mem_avail*0.7 / mem_blk)))) + auxshl_range = balance_partition(auxmol.ao_loc, aux_blksize) + auxlen = max([x[2] for x in auxshl_range]) + log.info('mem_avail = %.2f mem_blk = %.2f auxlen = %d', mem_avail, mem_blk, auxlen) + buf0 = np.empty(auxlen*nao_pair, dtype=dtype) + buf0T = np.empty(auxlen*nao_pair, dtype=dtype) + + # precompute for j3c + comp = 1 + aosym = 's2ij' + int3c = gto.moleintor.ascint3(mol._add_suffix('int3c2e')) + atm_f, bas_f, env_f = gto.mole.conc_env(mol._atm, mol._bas, mol._env, + auxmol._atm, auxmol._bas, auxmol._env) + ao_loc_f = gto.moleintor.make_loc(bas_f, int3c) + cintopt = gto.moleintor.make_cintopt(atm_f, bas_f, env_f, int3c) + + def calc_j3c_ao(kshl0, kshl1): + shls_slice = (0, nbas, 0, nbas, nbas+kshl0, nbas+kshl1) + pqL = gto.moleintor.getints3c(int3c, atm_f, bas_f, env_f, shls_slice, comp, + aosym, ao_loc_f, cintopt, out=buf0) + Lpq = lib.transpose(pqL, out=buf0T) + pqL = None + return Lpq + + # transform + k1 = 0 + for auxshl_rg in auxshl_range: + kshl0, kshl1, dk = auxshl_rg + k0, k1 = k1, k1+dk + log.debug('kshl = [%d:%d/%d] [%d:%d/%d]', kshl0, kshl1, auxmol.nbas, k0, k1, naoaux) + tick = (logger.process_clock(), logger.perf_counter()) + lpq = calc_j3c_ao(kshl0, kshl1) + tock = (logger.process_clock(), logger.perf_counter()) + tspans[1] += np.asarray(tock) - np.asarray(tick) + lov = _ao2mo.nr_e2(lpq, mo, ijslice, aosym='s2', out=buf0) + tick = (logger.process_clock(), logger.perf_counter()) + tspans[2] += np.asarray(tick) - np.asarray(tock) + if incore: + ovl = lib.transpose(lov, out=buf0T) + ovL[:,k0:k1] = ovl + ovl = None + else: + Lov0[k0:k1] = lov + lpq = lov = None + tock = (logger.process_clock(), logger.perf_counter()) + tspans[3] += np.asarray(tock) - np.asarray(tick) + buf0 = buf0T = None + + tick = (logger.process_clock(), logger.perf_counter()) + # fit + if tag == 'cd': drv = getattr(libmp, 'trisolve_parallel_grp', None) + if incore: + if tag == 'cd': + if drv is None: + ovL = scipy.linalg.solve_triangular(m2c, ovL.T, lower=True, + overwrite_b=True, check_finite=False).T + else: + assert m2c.flags.f_contiguous + grpfac = 10 + drv( + m2c.ctypes.data_as(ctypes.c_void_p), + ovL.ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(naux), + ctypes.c_int(nocc*nvir), + ctypes.c_int(grpfac) + ) + else: + nvxao = nvir*naoaux + nvx = nvir*naux + mem_blk = nvx * dsize/1e6 + occ_blksize = max(1, min(nocc, int(np.floor(mem_avail*0.5/mem_blk)))) + buf = np.empty(occ_blksize*nvx, dtype=dtype) + ovL = ovL.reshape(-1) + for i0,i1 in lib.prange(0,nocc,occ_blksize): + nocci = i1-i0 + out = np.ndarray((nocci*nvir,naux), dtype=dtype, buffer=buf) + lib.dot(ovL[i0*nvxao:i1*nvxao].reshape(nocci*nvir,naoaux), m2c, c=out) + ovL[i0*nvx:i1*nvx] = out.reshape(-1) + ovL = ovL[:nocc*nvx].reshape(nocc*nvir,naux) + buf = None + else: + nvxao = nvir*naoaux + nvx = nvir*naux + mem_blk = nvxao * dsize / 1e6 + occ_blksize = max(1, min(nocc, int(np.floor(mem_avail*0.4/mem_blk)))) + for i0,i1 in lib.prange(0, nocc, occ_blksize): + nocci = i1-i0 + ivL = np.asarray(Lov0[:,i0*nvir:i1*nvir].T, order='C') + if tag == 'cd': + if drv is None: + ivL = scipy.linalg.solve_triangular(m2c, ivL.T, lower=True, + overwrite_b=True, check_finite=False).T + else: + assert m2c.flags.f_contiguous + grpfac = 10 + drv( + m2c.ctypes.data_as(ctypes.c_void_p), + ivL.ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(naux), + ctypes.c_int(nocci*nvir), + ctypes.c_int(grpfac) + ) + else: + ivL = lib.dot(ivL.reshape(nocci*nvir,naoaux), m2c) + ovL[i0*nvir:i1*nvir] = ivL + del h5tmp['Lov0'] + h5tmp.close() + Lov0 = None + tock = (logger.process_clock(), logger.perf_counter()) + tspans[4] += np.asarray(tock) - np.asarray(tick) + + for tspan,tname in zip(tspans,tnames): + log.debug('ao2mo CPU time for %-10s %9.2f sec wall time %9.2f sec', tname, *tspan) + log.info('') + + return ovL + + if __name__ == '__main__': from pyscf import scf from pyscf import gto diff --git a/pyscf/mp/dfmp2_native.py b/pyscf/mp/dfmp2_native.py index 800c85d102..b3dfb66518 100644 --- a/pyscf/mp/dfmp2_native.py +++ b/pyscf/mp/dfmp2_native.py @@ -122,15 +122,25 @@ def calculate_energy(self): ''' Calculates the MP2 correlation energy. ''' + logger = lib.logger + log = logger.new_logger(self) + + cput0 = cput1 = (logger.process_clock(), logger.perf_counter()) + if not self.has_ints: self.calculate_integrals_() + cput1 = log.timer('ao2mo', *cput1) + logger = lib.logger.new_logger(self) logger.info('') logger.info('Calculating DF-MP2 energy') self.e_corr = emp2_rhf(self._intsfile, self.mo_energy, self.frozen_mask, logger, ps=self.ps, pt=self.pt) logger.note('DF-MP2 correlation energy: {0:.14f}'.format(self.e_corr)) + log.timer('kernel', *cput1) + log.timer(self.__class__.__name__, *cput0) + return self.e_corr def make_rdm1(self, relaxed=False, ao_repr=False): diff --git a/pyscf/mp/dfmp2_slow.py b/pyscf/mp/dfmp2_slow.py new file mode 100644 index 0000000000..791c2c64b5 --- /dev/null +++ b/pyscf/mp/dfmp2_slow.py @@ -0,0 +1,133 @@ +#!/usr/bin/env python +# Copyright 2014-2020 The PySCF Developers. All Rights Reserved. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +''' +density fitting MP2, 3-center integrals incore. +''' + +import numpy as np +from pyscf import lib +from pyscf.lib import logger +from pyscf.mp import dfmp2 +from pyscf import __config__ + +WITH_T2 = getattr(__config__, 'mp_dfmp2_slow_with_t2', True) + + +def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2, verbose=None): + + log = logger.new_logger(mp, verbose) + + if eris is None: eris = mp.ao2mo() + + nocc, nvir = eris.nocc, eris.nvir + occ_energy, vir_energy = mp.split_mo_energy()[1:3] + moeoo = np.asarray(occ_energy[:,None] + occ_energy, order='C') + moevv = np.asarray(vir_energy[:,None] + vir_energy, order='C') + + mem_avail = mp.max_memory - lib.current_memory()[0] + + if with_t2: + t2 = np.zeros((nocc,nocc,nvir,nvir), dtype=eris.dtype) + mem_avail -= t2.size * eris.dsize / 1e6 + else: + t2 = None + + if mem_avail < 0: + log.error('Insufficient memory for holding t2 incore. Please rerun with `with_t2 = False`.') + raise MemoryError + + emp2_ss = emp2_os = 0 + + cput1 = (logger.process_clock(), logger.perf_counter()) + + emp2_ss = emp2_os = 0 + for i in range(nocc): + ivL = eris.get_occ_blk(i,i+1)[0] + for j in range(i+1): + fac = 1 if i == j else 2 + + if j == i: + jvL = ivL + else: + jvL = eris.get_occ_blk(j,j+1)[0] + + vab = lib.dot(ivL, jvL.T) + tab = np.conj(vab) / (moeoo[i,j] - moevv) + ed = lib.einsum('ab,ab->', vab, tab) * fac + ex = -lib.einsum('ab,ba->', vab, tab) * fac + emp2_ss += ed + ex + emp2_os += ed + + if with_t2: + t2[i,j] = tab + if i != j: + t2[j,i] = tab.T.conj() + + cput1 = log.timer_debug1('i-block [%d:%d]/%d' % (i,i+1,nocc), *cput1) + + emp2_ss = emp2_ss.real + emp2_os = emp2_os.real + emp2 = lib.tag_array(emp2_ss+emp2_os, e_corr_ss=emp2_ss, e_corr_os=emp2_os) + + return emp2, t2 + + +class DFMP2(dfmp2.DFMP2): + + def init_amps(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): + return kernel(self, mo_energy, mo_coeff, eris, with_t2) + +MP2 = DFMP2 + +del (WITH_T2) + + +if __name__ == '__main__': + from pyscf import scf + from pyscf import gto, df + mol = gto.Mole() + mol.verbose = 0 + mol.atom = [ + [8 , (0. , 0. , 0.)], + [1 , (0. , -0.757 , 0.587)], + [1 , (0. , 0.757 , 0.587)]] + + mol.basis = 'cc-pvdz' + mol.build() + mf = scf.RHF(mol).run() + pt = DFMP2(mf) + emp2, t2 = pt.kernel() + print(emp2 - -0.204004830285) + + pt.with_df = df.DF(mol) + pt.with_df.auxbasis = 'weigend' + emp2, t2 = pt.kernel() + print(emp2 - -0.204254500453) + + mf = scf.density_fit(scf.RHF(mol), 'weigend') + mf.kernel() + pt = DFMP2(mf) + emp2, t2 = pt.kernel() + print(emp2 - -0.203986171133) + + pt.with_df = df.DF(mol) + pt.with_df.auxbasis = df.make_auxbasis(mol, mp2fit=True) + emp2, t2 = pt.kernel() + print(emp2 - -0.203738031827) + + pt.frozen = 2 + emp2, t2 = pt.kernel() + print(emp2 - -0.14433975122418313) diff --git a/pyscf/mp/dfump2.py b/pyscf/mp/dfump2.py new file mode 100644 index 0000000000..2e6f74e92c --- /dev/null +++ b/pyscf/mp/dfump2.py @@ -0,0 +1,672 @@ +#!/usr/bin/env python +# Copyright 2014-2020 The PySCF Developers. All Rights Reserved. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +''' +density fitting MP2, 3-center integrals incore. +''' + +import h5py +import ctypes +import numpy as np +import scipy.linalg +from functools import reduce +from pyscf import lib +from pyscf.lib import logger +from pyscf.ao2mo import _ao2mo +from pyscf import df +from pyscf.mp import dfmp2, ump2 +from pyscf.mp.ump2 import make_rdm1, make_rdm2, _mo_splitter +from pyscf import __config__ + +WITH_T2 = getattr(__config__, 'mp_dfump2_with_t2', True) +THRESH_LINDEP = getattr(__config__, 'mp_dfump2_thresh_lindep', 1e-10) + +libmp = dfmp2.libmp + + +def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2, verbose=None): + + log = logger.new_logger(mp, verbose) + + if eris is None: eris = mp.ao2mo() + + nocc, nvir, naux = eris.nocc, eris.nvir, eris.naux + nvirmax = max(nvir) + split_mo_energy = mp.split_mo_energy() + occ_energy = [x[1] for x in split_mo_energy] + vir_energy = [x[2] for x in split_mo_energy] + + mem_avail = mp.max_memory - lib.current_memory()[0] + + if with_t2: + t2 = (np.zeros((nocc[0],nocc[0],nvir[0],nvir[0]), dtype=eris.dtype), + np.zeros((nocc[0],nocc[1],nvir[0],nvir[1]), dtype=eris.dtype), + np.zeros((nocc[1],nocc[1],nvir[1],nvir[1]), dtype=eris.dtype)) + t2_ptr = [x.ctypes.data_as(ctypes.c_void_p) for x in t2] + mem_avail -= sum([x.size for x in t2]) * eris.dsize / 1e6 + else: + t2 = None + t2_ptr = [lib.c_null_ptr()] * 3 + + if mem_avail < 0: + log.error('Insufficient memory for holding t2 incore. Please rerun with `with_t2 = False`.') + raise MemoryError + + emp2_ss = emp2_os = 0 + + drv = libmp.MP2_contract_d + + # determine occ blksize + if isinstance(eris.ovL[0], np.ndarray): # incore ovL + occ_blksize = nocc + else: # outcore ovL + # 3*V^2 (for C driver) + 2*[O]XV (for iaL & jaL) = mem + occ_blksize = int(np.floor((mem_avail*0.6*1e6/eris.dsize - 3*nvirmax**2)/(2*naux*nvirmax))) + occ_blksize = [min(nocc[s], max(1, occ_blksize)) for s in [0,1]] + + log.debug('occ blksize for %s loop: %d/%d %d/%d', mp.__class__.__name__, + occ_blksize[0], nocc[0], occ_blksize[1], nocc[1]) + + cput1 = (logger.process_clock(), logger.perf_counter()) + + emp2_ss = emp2_os = 0 + # same spin + drv = libmp.MP2_contract_d + for s in [0,1]: + s_t2 = 0 if s == 0 else 2 + moevv = lib.asarray(vir_energy[s][:,None] + vir_energy[s], order='C') + for ibatch,(i0,i1) in enumerate(lib.prange(0,nocc[s],occ_blksize[s])): + nocci = i1-i0 + iaL = eris.get_occ_blk(s,i0,i1) + for jbatch,(j0,j1) in enumerate(lib.prange(0,nocc[s],occ_blksize[s])): + noccj = j1-j0 + if ibatch == jbatch: + jbL = iaL + else: + jbL = eris.get_occ_blk(s,j0,j1) + + ed = np.zeros(1, dtype=np.float64) + ex = np.zeros(1, dtype=np.float64) + moeoo_block = np.asarray( + occ_energy[s][i0:i1,None] + occ_energy[s][j0:j1], order='C') + s2symm = 1 + t2_ex = True + drv( + ed.ctypes.data_as(ctypes.c_void_p), + ex.ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(s2symm), + iaL.ctypes.data_as(ctypes.c_void_p), + jbL.ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(i0), ctypes.c_int(j0), + ctypes.c_int(nocci), ctypes.c_int(noccj), + ctypes.c_int(nocc[s]), ctypes.c_int(nvir[s]), ctypes.c_int(naux), + moeoo_block.ctypes.data_as(ctypes.c_void_p), + moevv.ctypes.data_as(ctypes.c_void_p), + t2_ptr[s_t2], ctypes.c_int(t2_ex) + ) + emp2_ss += (ed[0] + ex[0]) * 0.5 + + jbL = None + iaL = None + + cput1 = log.timer_debug1('(sa,sb) = (%d,%d) i-block [%d:%d]/%d' % (s,s,i0,i1,nocc[s]), + *cput1) + + # opposite spin + sa, sb = 0, 1 + drv = libmp.MP2_OS_contract_d + moevv = lib.asarray(vir_energy[sa][:,None] + vir_energy[sb], order='C') + for ibatch,(i0,i1) in enumerate(lib.prange(0,nocc[sa],occ_blksize[sa])): + nocci = i1-i0 + iaL = eris.get_occ_blk(sa,i0,i1) + for jbatch,(j0,j1) in enumerate(lib.prange(0,nocc[sb],occ_blksize[sb])): + noccj = j1-j0 + jbL = eris.get_occ_blk(sb,j0,j1) + + ed = np.zeros(1, dtype=np.float64) + moeoo_block = np.asarray( + occ_energy[sa][i0:i1,None] + occ_energy[sb][j0:j1], order='C') + drv( + ed.ctypes.data_as(ctypes.c_void_p), + iaL.ctypes.data_as(ctypes.c_void_p), + jbL.ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(i0), ctypes.c_int(j0), + ctypes.c_int(nocci), ctypes.c_int(noccj), + ctypes.c_int(nocc[sa]), ctypes.c_int(nocc[sb]), + ctypes.c_int(nvir[sa]), ctypes.c_int(nvir[sb]), + ctypes.c_int(naux), + moeoo_block.ctypes.data_as(ctypes.c_void_p), + moevv.ctypes.data_as(ctypes.c_void_p), + t2_ptr[1] + ) + emp2_os += ed[0] + + jbL = None + iaL = None + + cput1 = log.timer_debug1('(sa,sb) = (%d,%d) i-block [%d:%d]/%d' % (sa,sb,i0,i1,nocc[sa]), + *cput1) + + emp2_ss = emp2_ss.real + emp2_os = emp2_os.real + emp2 = lib.tag_array(emp2_ss+emp2_os, e_corr_ss=emp2_ss, e_corr_os=emp2_os) + + return emp2, t2 + + +class DFUMP2(dfmp2.DFMP2): + _keys = dfmp2.DFMP2._keys + + get_nocc = ump2.get_nocc + get_nmo = ump2.get_nmo + get_frozen_mask = ump2.get_frozen_mask + + def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None, mo_energy=None): + dfmp2.DFMP2.__init__(self, mf, frozen, mo_coeff, mo_occ, mo_energy) + + def split_mo_coeff(self, mo_coeff=None): + if mo_coeff is None: mo_coeff = self.mo_coeff + masks = _mo_splitter(self) + return [[mo_coeff[s][:,m] for m in masks[s]] for s in [0,1]] + + def split_mo_energy(self, mo_energy=None): + if mo_energy is None: mo_energy = self.mo_energy + masks = _mo_splitter(self) + return [[mo_energy[s][m] for m in masks[s]] for s in [0,1]] + + def split_mo_occ(self, mo_occ=None): + if mo_occ is None: mo_occ = self.mo_occ + masks = _mo_splitter(self) + return [[mo_occ[s][m] for m in masks[s]] for s in [0,1]] + + def ao2mo(self, mo_coeff=None, ovL=None, ovL_to_save=None): + return _make_df_eris(self, mo_coeff, ovL, ovL_to_save) + + def make_rdm1(self, t2=None, ao_repr=False, with_frozen=True): + if t2 is None: + t2 = self.t2 + assert t2 is not None + return make_rdm1(self, t2, ao_repr=ao_repr, with_frozen=with_frozen) + + def make_rdm2(self, t2=None, ao_repr=False): + if t2 is None: + t2 = self.t2 + assert t2 is not None + return make_rdm2(self, t2, ao_repr=ao_repr) + + def nuc_grad_method(self): + raise NotImplementedError + + # For non-canonical MP2 + def update_amps(self, t2, eris): + raise NotImplementedError + + def init_amps(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): + return kernel(self, mo_energy, mo_coeff, eris, with_t2) + +UMP2 = DFUMP2 + +from pyscf import scf +scf.uhf.UHF.DFMP2 = DFUMP2 + +del (WITH_T2) + + +def _make_df_eris(mp, mo_coeff=None, ovL=None, ovL_to_save=None, verbose=None): + log = logger.new_logger(mp, verbose) + + with_df = getattr(mp, 'with_df', None) + assert( with_df is not None ) + + if with_df._cderi is None: + log.debug('Caching ovL-type integrals directly') + if with_df.auxmol is None: + with_df.auxmol = df.addons.make_auxmol(with_df.mol, with_df.auxbasis) + else: + log.debug('Caching ovL-type integrals by transforming saved AO 3c integrals.') + + if mo_coeff is None: mo_coeff = mp.mo_coeff + split_mo_coeff = mp.split_mo_coeff() + occ_coeff = [x[1] for x in split_mo_coeff] + vir_coeff = [x[2] for x in split_mo_coeff] + + # determine incore or outcore + nocc = np.asarray([x.shape[1] for x in occ_coeff]) + nvir = np.asarray([x.shape[1] for x in vir_coeff]) + naux = with_df.auxmol.nao_nr() + + if ovL is not None: + if isinstance(ovL, (np.ndarray,list,tuple)): + outcore = False + elif isinstance(ovL, str): + outcore = True + else: + log.error('Unknown data type %s for input `ovL` (should be np.ndarray or str).', + type(ovL)) + raise TypeError + else: + mem_now = mp.max_memory - lib.current_memory()[0] + mem_df = sum(nocc*nvir)*naux*8/1024**2. + log.debug('ao2mo est mem= %.2f MB avail mem= %.2f MB', mem_df, mem_now) + # DEBUG: + if mp.force_outcore: + outcore = True + else: + outcore = (ovL_to_save is not None) or (mem_now*0.8 < mem_df) + log.debug('ovL-type integrals are cached %s', 'outcore' if outcore else 'incore') + + if outcore: + eris = _DFOUTCOREERIS(with_df, occ_coeff, vir_coeff, mp.max_memory, + ovL=ovL, ovL_to_save=ovL_to_save, + verbose=log.verbose, stdout=log.stdout) + else: + eris = _DFINCOREERIS(with_df, occ_coeff, vir_coeff, mp.max_memory, + ovL=ovL, + verbose=log.verbose, stdout=log.stdout) + eris.build() + + return eris + + +class _DFINCOREERIS: + def __init__(self, with_df, occ_coeff, vir_coeff, max_memory, ovL=None, + verbose=None, stdout=None): + self.with_df = with_df + self.occ_coeff = occ_coeff + self.vir_coeff = vir_coeff + + self.max_memory = max_memory + self.verbose = verbose + self.stdout = stdout + + self.dtype = np.result_type(*self.occ_coeff) + assert( self.dtype == np.float64 ) # FIXME: support complex + self.dsize = 8 + + self.ovL = ovL + + @property + def nocc(self): + return [x.shape[1] for x in self.occ_coeff] + @property + def nvir(self): + return [x.shape[1] for x in self.vir_coeff] + @property + def naux(self): + return self.ovL[0].shape[-1] + + def build(self): + log = logger.new_logger(self) + if self.ovL is None: + if self.with_df._cderi is None: + self.ovL = _init_mp_df_eris_direct(self.with_df, self.occ_coeff, self.vir_coeff, + self.max_memory, log=log) + else: + self.ovL = _init_mp_df_eris(self.with_df, self.occ_coeff, self.vir_coeff, + self.max_memory, log=log) + + def get_occ_blk(self, s,i0,i1): + nvir, naux = self.nvir[s], self.naux + return np.asarray(self.ovL[s][i0*nvir:i1*nvir], order='C').reshape(i1-i0,nvir,naux) + def get_ov_blk(self, s,ia0,ia1): + return np.asarray(self.ovL[s][ia0:ia1], order='C') + + +class _DFOUTCOREERIS(_DFINCOREERIS): + def __init__(self, with_df, occ_coeff, vir_coeff, max_memory, ovL=None, ovL_to_save=None, + verbose=None, stdout=None): + _DFINCOREERIS.__init__(self, with_df, occ_coeff, vir_coeff, max_memory, None, + verbose, stdout) + + self._ovL = ovL + self._ovL_to_save = ovL_to_save + + def build(self): + log = logger.new_logger(self) + with_df = self.with_df + if self._ovL is None: + if isinstance(self._ovL_to_save, str): + self.feri = lib.H5FileWrap(self._ovL_to_save, 'w') + else: + self.feri = lib.H5TmpFile() + log.debug('ovL is saved to %s', self.feri.filename) + if with_df._cderi is None: + _init_mp_df_eris_direct(with_df, self.occ_coeff, self.vir_coeff, self.max_memory, + h5obj=self.feri, log=log) + else: + _init_mp_df_eris(with_df, self.occ_coeff, self.vir_coeff, self.max_memory, + h5obj=self.feri, log=log) + self.ovL = [self.feri[f'ovL{s}'] for s in [0,1]] + elif isinstance(self._ovL, str): + self.feri = h5py.File(self._ovL, 'r') + log.debug('ovL is read from %s', self.feri.filename) + assert( 'ovL0' in self.feri and 'ovL1' in self.feri ) + self.ovL = [self.feri[f'ovL{s}'] for s in [0,1]] + else: + raise RuntimeError + +def _init_mp_df_eris(with_df, occ_coeff, vir_coeff, max_memory, h5obj=None, log=None): + if log is None: log = logger.new_logger(with_df) + + nao = occ_coeff[0].shape[0] + nocc = np.asarray([x.shape[1] for x in occ_coeff]) + nvir = np.asarray([x.shape[1] for x in vir_coeff]) + noccmax = max(nocc) + nvirmax = max(nvir) + nmo = [nocc[s] + nvir[s] for s in [0,1]] + nao_pair = nao**2 + naux = with_df.get_naoaux() + + dtype = np.result_type(*occ_coeff) + assert( dtype == np.float64 ) + dsize = 8 + + mo = [np.asarray(np.hstack((occ_coeff[s],vir_coeff[s])), order='F') for s in [0,1]] + + mem_avail = max_memory - lib.current_memory()[0] + + if h5obj is None: # incore + ovL = [np.empty((nocc[s]*nvir[s],naux), dtype=dtype) for s in [0,1]] + mem_avail -= sum(nocc*nvir)*naux * dsize/1e6 + else: + ovL = [] + for s in [0,1]: + ovL_shape = (nocc[s]*nvir[s],naux) + ovL.append(h5obj.create_dataset(f'ovL{s}', ovL_shape, dtype=dtype, + chunks=(1,*ovL_shape[1:]))) + + if isinstance(ovL, np.ndarray): + # incore: batching aux (OV + Nao_pair) * [X] = M + mem_auxblk = (nao_pair+noccmax*nvirmax) * dsize/1e6 + aux_blksize = min(naux, max(1, int(np.floor(mem_avail*0.5 / mem_auxblk)))) + log.debug('aux blksize for incore ao2mo: %d/%d', aux_blksize, naux) + buf = np.empty(aux_blksize*noccmax*nvirmax, dtype=dtype) + ijslice = [(0, nocc[s], nocc[s], nmo[s]) for s in [0,1]] + + p1 = 0 + for Lpq in with_df.loop(blksize=aux_blksize): + p0, p1 = p1, p1+Lpq.shape[0] + for s in [0,1]: + out = _ao2mo.nr_e2(Lpq, mo[s], ijslice[s], aosym='s2', out=buf) + ovL[s][:,p0:p1] = out.T + out = None + Lpq = None + buf = None + else: + # outcore: batching occ [O]XV and aux ([O]V + Nao_pair)*[X] + mem_occblk = naux*nvirmax * dsize/1e6 + occ_blksize = min(noccmax, max(1, int(np.floor(mem_avail*0.6 / mem_occblk)))) + mem_auxblk = (occ_blksize*nvirmax+nao_pair) * dsize/1e6 + aux_blksize = min(naux, max(1, int(np.floor(mem_avail*0.3 / mem_auxblk)))) + log.debug('occ blksize for outcore ao2mo: %d/%d', occ_blksize, noccmax) + log.debug('aux blksize for outcore ao2mo: %d/%d', aux_blksize, naux) + buf = np.empty(naux*occ_blksize*nvirmax, dtype=dtype) + buf2 = np.empty(aux_blksize*occ_blksize*nvirmax, dtype=dtype) + + for s in [0,1]: + for i0,i1 in lib.prange(0,nocc[s],occ_blksize): + nocci = i1-i0 + ijslice = (i0,i1,nocc[s],nmo[s]) + p1 = 0 + OvL = np.ndarray((nocci*nvir[s],naux), dtype=dtype, buffer=buf) + for Lpq in with_df.loop(blksize=aux_blksize): + p0, p1 = p1, p1+Lpq.shape[0] + out = _ao2mo.nr_e2(Lpq, mo[s], ijslice, aosym='s2', out=buf2) + OvL[:,p0:p1] = out.T + Lpq = out = None + # this avoids slow operations like ovL[i0:i1,:,p0:p1] = ... + ovL[s][i0*nvir[s]:i1*nvir[s]] = OvL + OvL = None + buf = buf2 = None + + return ovL + + +def _init_mp_df_eris_direct(with_df, occ_coeff, vir_coeff, max_memory, h5obj=None, log=None): + from pyscf import gto + from pyscf.df.incore import fill_2c2e + from pyscf.ao2mo.outcore import balance_partition + + if log is None: log = logger.new_logger(with_df) + + mol = with_df.mol + auxmol = with_df.auxmol + nbas = mol.nbas + nao = occ_coeff[0].shape[0] + nocc = np.asarray([x.shape[1] for x in occ_coeff]) + nvir = np.asarray([x.shape[1] for x in vir_coeff]) + noccmax = max(nocc) + nvirmax = max(nvir) + nmo = [nocc[s] + nvir[s] for s in [0,1]] + nao_pair = nao*(nao+1)//2 + naoaux = auxmol.nao_nr() + + dtype = np.result_type(*occ_coeff) + assert( dtype == np.float64 ) + dsize = 8 + + mo = [np.asarray(np.hstack((occ_coeff[s],vir_coeff[s])), order='F') for s in [0,1]] + ijslice = [(0, nocc[s], nocc[s], nmo[s]) for s in [0,1]] + + tspans = np.zeros((5,2)) + tnames = ['j2c', 'j3c', 'xform', 'save', 'fit'] + tick = (logger.process_clock(), logger.perf_counter()) + # precompute for fitting + j2c = fill_2c2e(mol, auxmol) + try: + m2c = scipy.linalg.cholesky(j2c, lower=True) + tag = 'cd' + except scipy.linalg.LinAlgError: + e, u = np.linalg.eigh(j2c) + cond = abs(e).max() / abs(e).min() + keep = abs(e) > THRESH_LINDEP + log.debug('cond(j2c) = %g', cond) + log.debug('keep %d/%d cderi vectors', np.count_nonzero(keep), keep.size) + e = e[keep] + u = u[:,keep] + m2c = lib.dot(u*e**-0.5, u.T.conj()) + tag = 'eig' + j2c = None + naux = m2c.shape[1] + tock = (logger.process_clock(), logger.perf_counter()) + tspans[0] += np.asarray(tock) - np.asarray(tick) + + mem_avail = max_memory - lib.current_memory()[0] + + incore = h5obj is None + if incore: + ovL = [np.empty((nocc[s]*nvir[s],naux), dtype=dtype) for s in [0,1]] + mem_avail -= sum([x.size for x in ovL]) * dsize / 1e6 + else: + ovL = [] + for s in [0,1]: + ovL_shape = (nocc[s]*nvir[s],naux) + ovL.append( h5obj.create_dataset(f'ovL{s}', ovL_shape, dtype=dtype, + chunks=(1,*ovL_shape[1:])) ) + h5tmp = lib.H5TmpFile() + Lov0 = [] + for s in [0,1]: + Lov0_shape = (naoaux,nocc[s]*nvir[s]) + Lov0.append( h5tmp.create_dataset(f'Lov0{s}', Lov0_shape, dtype=dtype, + chunks=(1,*Lov0_shape[1:])) ) + + # buffer + mem_blk = nao_pair*2 * dsize / 1e6 + aux_blksize = max(1, min(naoaux, int(np.floor(mem_avail*0.7 / mem_blk)))) + auxshl_range = balance_partition(auxmol.ao_loc, aux_blksize) + auxlen = max([x[2] for x in auxshl_range]) + log.info('mem_avail = %.2f mem_blk = %.2f auxlen = %d', mem_avail, mem_blk, auxlen) + buf0 = np.empty(auxlen*nao_pair, dtype=dtype) + buf0T = np.empty(auxlen*nao_pair, dtype=dtype) + + # precompute for j3c + comp = 1 + aosym = 's2ij' + int3c = gto.moleintor.ascint3(mol._add_suffix('int3c2e')) + atm_f, bas_f, env_f = gto.mole.conc_env(mol._atm, mol._bas, mol._env, + auxmol._atm, auxmol._bas, auxmol._env) + ao_loc_f = gto.moleintor.make_loc(bas_f, int3c) + cintopt = gto.moleintor.make_cintopt(atm_f, bas_f, env_f, int3c) + + def calc_j3c_ao(kshl0, kshl1): + shls_slice = (0, nbas, 0, nbas, nbas+kshl0, nbas+kshl1) + pqL = gto.moleintor.getints3c(int3c, atm_f, bas_f, env_f, shls_slice, comp, + aosym, ao_loc_f, cintopt, out=buf0) + Lpq = lib.transpose(pqL, out=buf0T) + pqL = None + return Lpq + + # transform + k1 = 0 + for auxshl_rg in auxshl_range: + kshl0, kshl1, dk = auxshl_rg + k0, k1 = k1, k1+dk + log.debug('kshl = [%d:%d/%d] [%d:%d/%d]', kshl0, kshl1, auxmol.nbas, k0, k1, naoaux) + tick = (logger.process_clock(), logger.perf_counter()) + lpq = calc_j3c_ao(kshl0, kshl1) + tock = (logger.process_clock(), logger.perf_counter()) + tspans[1] += np.asarray(tock) - np.asarray(tick) + for s in [0,1]: + lov = _ao2mo.nr_e2(lpq, mo[s], ijslice[s], aosym='s2', out=buf0) + tick = (logger.process_clock(), logger.perf_counter()) + tspans[2] += np.asarray(tick) - np.asarray(tock) + if incore: + ovl = lib.transpose(lov, out=buf0T) + ovL[s][:,k0:k1] = ovl + ovl = None + else: + Lov0[s][k0:k1] = lov + lov = None + tock = (logger.process_clock(), logger.perf_counter()) + tspans[3] += np.asarray(tock) - np.asarray(tick) + lpq = None + buf0 = buf0T = None + + tick = (logger.process_clock(), logger.perf_counter()) + # fit + if tag == 'cd': drv = getattr(libmp, 'trisolve_parallel_grp', None) + if incore: + if tag == 'cd': + if drv is None: + for s in [0,1]: + scipy.linalg.solve_triangular(m2c, ovL[s].T, lower=True, + overwrite_b=True, check_finite=False).T + else: + assert m2c.flags.f_contiguous + grpfac = 10 + for s in [0,1]: + drv( + m2c.ctypes.data_as(ctypes.c_void_p), + ovL[s].ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(naux), + ctypes.c_int(nocc[s]*nvir[s]), + ctypes.c_int(grpfac) + ) + else: + mem_blk = nvirmax*naux * dsize/1e6 + occ_blksize0 = max(1, min(noccmax, int(np.floor(mem_avail*0.5/mem_blk)))) + buf = np.empty(occ_blksize0*nvirmax*naux, dtype=dtype) + for s in [0,1]: + occ_blksize = min(nocc[s], occ_blksize0) + ovL[s] = ovL[s].reshape(-1) + nvxao = nvir[s]*naoaux + nvx = nvir[s]*naux + for i0,i1 in lib.prange(0,nocc[s],occ_blksize): + nocci = i1-i0 + out = np.ndarray((nocci*nvir[s],naux), dtype=dtype, buffer=buf) + lib.dot(ovL[s][i0*nvxao:i1*nvxao].reshape(nocci*nvir[s],naoaux), m2c, c=out) + ovL[s][i0*nvx:i1*nvx] = out.reshape(-1) + ovL[s] = ovL[s][:nocc[s]*nvx].reshape(nocc[s]*nvir[s],naux) + buf = None + else: + mem_blk = nvirmax*naoaux * dsize / 1e6 + occ_blksize0 = max(1, min(noccmax, int(np.floor(mem_avail*0.4/mem_blk)))) + for s in [0,1]: + occ_blksize = min(nocc[s], occ_blksize0) + nvxao = nvir[s]*naoaux + nvx = nvir[s]*naux + for i0,i1 in lib.prange(0, nocc[s], occ_blksize): + nocci = i1-i0 + ivL = np.asarray(Lov0[s][:,i0*nvir[s]:i1*nvir[s]].T, order='C') + if tag == 'cd': + if drv is None: + ivL = scipy.linalg.solve_triangular(m2c, ivL.T, lower=True, + overwrite_b=True, check_finite=False).T + else: + assert m2c.flags.f_contiguous + grpfac = 10 + drv( + m2c.ctypes.data_as(ctypes.c_void_p), + ivL.ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(naux), + ctypes.c_int(nocci*nvir[s]), + ctypes.c_int(grpfac) + ) + else: + ivL = lib.dot(ivL.reshape(nocci*nvir[s],naoaux), m2c) + ovL[s][i0*nvir[s]:i1*nvir[s]] = ivL + + for s in [0,1]: + del h5tmp[f'Lov0{s}'] + h5tmp.close() + Lov0 = None + tock = (logger.process_clock(), logger.perf_counter()) + tspans[4] += np.asarray(tock) - np.asarray(tick) + + for tspan,tname in zip(tspans,tnames): + log.debug('ao2mo CPU time for %-10s %9.2f sec wall time %9.2f sec', tname, *tspan) + log.info('') + + return ovL + + +if __name__ == '__main__': + from pyscf import scf + from pyscf import gto + mol = gto.Mole() + mol.verbose = 0 + mol.atom = [ + [8 , (0. , 0. , 0.)], + [1 , (0. , -0.757 , 0.587)], + [1 , (0. , 0.757 , 0.587)]] + + mol.basis = 'cc-pvdz' + mol.charge = 1 + mol.spin = 1 + mol.build() + mf = scf.UHF(mol).run() + pt = DFUMP2(mf) + emp2, t2 = pt.kernel() + print(emp2 - -0.15321910988237386) + + pt.with_df = df.DF(mol) + pt.with_df.auxbasis = 'weigend' + emp2, t2 = pt.kernel() + print(emp2 - -0.15345631939967935) + + mf = scf.density_fit(scf.UHF(mol), 'weigend') + mf.kernel() + pt = DFUMP2(mf) + emp2, t2 = pt.kernel() + print(emp2 - -0.15325911974166384) + + pt.with_df = df.DF(mol) + pt.with_df.auxbasis = df.make_auxbasis(mol, mp2fit=True) + emp2, t2 = pt.kernel() + print(emp2 - -0.15302393704336487) + + pt.frozen = 2 + emp2, t2 = pt.kernel() + print(emp2 - -0.09563606544882836) diff --git a/pyscf/mp/dfump2_native.py b/pyscf/mp/dfump2_native.py index a99f7dfb52..bb6938a578 100644 --- a/pyscf/mp/dfump2_native.py +++ b/pyscf/mp/dfump2_native.py @@ -127,15 +127,24 @@ def calculate_energy(self): ''' Calculates the MP2 correlation energy. ''' + logger = lib.logger + log = logger.new_logger(self) + + cput0 = cput1 = (logger.process_clock(), logger.perf_counter()) + if not self.has_ints: self.calculate_integrals_() + cput1 = log.timer('ao2mo', *cput1) + logger = lib.logger.new_logger(self) logger.info('') logger.info('Calculating DF-MP2 energy') self.e_corr = emp2_uhf(self._intsfile, self.mo_energy, self.frozen_mask, logger, ps=self.ps, pt=self.pt) logger.note('DF-MP2 correlation energy: {0:.14f}'.format(self.e_corr)) + log.timer('kernel', *cput1) + log.timer(self.__class__.__name__, *cput0) return self.e_corr def make_rdm1(self, relaxed=False, ao_repr=False): diff --git a/pyscf/mp/dfump2_slow.py b/pyscf/mp/dfump2_slow.py new file mode 100644 index 0000000000..96f0acf972 --- /dev/null +++ b/pyscf/mp/dfump2_slow.py @@ -0,0 +1,161 @@ +#!/usr/bin/env python +# Copyright 2014-2020 The PySCF Developers. All Rights Reserved. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +''' +density fitting MP2, 3-center integrals incore. +''' + +import numpy as np +from pyscf import lib +from pyscf.lib import logger +from pyscf.mp import dfump2 +from pyscf import __config__ + +WITH_T2 = getattr(__config__, 'mp_dfump2_with_t2', True) + + +def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2, verbose=None): + + log = logger.new_logger(mp, verbose) + + if eris is None: eris = mp.ao2mo() + + nocc, nvir = eris.nocc, eris.nvir + split_mo_energy = mp.split_mo_energy() + occ_energy = [x[1] for x in split_mo_energy] + vir_energy = [x[2] for x in split_mo_energy] + + mem_avail = mp.max_memory - lib.current_memory()[0] + + if with_t2: + t2 = (np.zeros((nocc[0],nocc[0],nvir[0],nvir[0]), dtype=eris.dtype), + np.zeros((nocc[0],nocc[1],nvir[0],nvir[1]), dtype=eris.dtype), + np.zeros((nocc[1],nocc[1],nvir[1],nvir[1]), dtype=eris.dtype)) + mem_avail -= sum([x.size for x in t2]) * eris.dsize / 1e6 + else: + t2 = None + + if mem_avail < 0: + log.error('Insufficient memory for holding t2 incore. Please rerun with `with_t2 = False`.') + raise MemoryError + + cput1 = (logger.process_clock(), logger.perf_counter()) + + emp2_ss = emp2_os = 0 + # same spin + for s in [0,1]: + s_t2 = 0 if s == 0 else 2 + moeoo = occ_energy[s][:,None] + occ_energy[s] + moevv = lib.asarray(vir_energy[s][:,None] + vir_energy[s], order='C') + for i in range(nocc[s]): + ivL = eris.get_occ_blk(s,i,i+1)[0] + for j in range(i+1): + fac = 0.5 if i == j else 1 + + if j == i: + jvL = ivL + else: + jvL = eris.get_occ_blk(s,j,j+1)[0] + + vab = lib.dot(ivL, jvL.T) + tab = np.conj(vab) / (moeoo[i,j] - moevv) + ed = lib.einsum('ab,ab->', vab, tab) * fac + ex = -lib.einsum('ab,ba->', vab, tab) * fac + emp2_ss += ed + ex + + if with_t2: + tab -= tab.T.conj() + t2[s_t2][i,j] = tab + if i != j: + t2[s_t2][j,i] = tab.T.conj() + + cput1 = log.timer_debug1('(sa,sb) = (%d,%d) i-block [%d:%d]/%d' % (s,s,i,i+1,nocc[s]), + *cput1) + + # opposite spin + sa, sb = 0, 1 + moeoo = occ_energy[sa][:,None] + occ_energy[sb] + moevv = lib.asarray(vir_energy[sa][:,None] + vir_energy[sb], order='C') + for i in range(nocc[sa]): + ivL = eris.get_occ_blk(sa,i,i+1)[0] + for j in range(nocc[sb]): + jvL = eris.get_occ_blk(sb,j,j+1)[0] + + vab = lib.dot(ivL, jvL.T) + tab = np.conj(vab) / (moeoo[i,j] - moevv) + ed = lib.einsum('ab,ab->', vab, tab) + emp2_os += ed + + if with_t2: + t2[1][i,j] = tab + + cput1 = log.timer_debug1('(sa,sb) = (%d,%d) i-block [%d:%d]/%d' % (sa,sb,i,i+1,nocc[sa]), + *cput1) + + emp2_ss = emp2_ss.real + emp2_os = emp2_os.real + emp2 = lib.tag_array(emp2_ss+emp2_os, e_corr_ss=emp2_ss, e_corr_os=emp2_os) + + return emp2, t2 + + +class DFUMP2(dfump2.DFUMP2): + + def init_amps(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): + return kernel(self, mo_energy, mo_coeff, eris, with_t2) + +UMP2 = DFUMP2 + +del (WITH_T2) + + +if __name__ == '__main__': + from pyscf import scf + from pyscf import gto, df + mol = gto.Mole() + mol.verbose = 0 + mol.atom = [ + [8 , (0. , 0. , 0.)], + [1 , (0. , -0.757 , 0.587)], + [1 , (0. , 0.757 , 0.587)]] + + mol.basis = 'cc-pvdz' + mol.charge = 1 + mol.spin = 1 + mol.build() + mf = scf.UHF(mol).run() + pt = DFUMP2(mf) + emp2, t2 = pt.kernel() + print(emp2 - -0.15321910988237386) + + pt.with_df = df.DF(mol) + pt.with_df.auxbasis = 'weigend' + emp2, t2 = pt.kernel() + print(emp2 - -0.15345631939967935) + + mf = scf.density_fit(scf.UHF(mol), 'weigend') + mf.kernel() + pt = DFUMP2(mf) + emp2, t2 = pt.kernel() + print(emp2 - -0.15325911974166384) + + pt.with_df = df.DF(mol) + pt.with_df.auxbasis = df.make_auxbasis(mol, mp2fit=True) + emp2, t2 = pt.kernel() + print(emp2 - -0.15302393704336487) + + pt.frozen = 2 + emp2, t2 = pt.kernel() + print(emp2 - -0.09563606544882836) diff --git a/pyscf/mp/mp2.py b/pyscf/mp/mp2.py index 2d748cb6a4..a5b550ef07 100644 --- a/pyscf/mp/mp2.py +++ b/pyscf/mp/mp2.py @@ -403,6 +403,8 @@ def get_e_hf(mp, mo_coeff=None): # Get HF energy, which is needed for total MP2 energy. if mo_coeff is None: mo_coeff = mp.mo_coeff + if mo_coeff is mp._scf.mo_coeff and mp._scf.converged: + return mp._scf.e_tot dm = mp._scf.make_rdm1(mo_coeff, mp.mo_occ) vhf = mp._scf.get_veff(mp._scf.mol, dm) return mp._scf.energy_tot(dm=dm, vhf=vhf) @@ -614,22 +616,34 @@ def kernel(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): if self.verbose >= logger.WARN: self.check_sanity() + log = logger.new_logger(self) + + cput0 = cput1 = (logger.process_clock(), logger.perf_counter()) + self.dump_flags() self.e_hf = self.get_e_hf(mo_coeff=mo_coeff) + cput1 = log.timer('ehf', *cput1) + if eris is None: eris = self.ao2mo(mo_coeff) + cput1 = log.timer('ao2mo', *cput1) + if self._scf.converged: self.e_corr, self.t2 = self.init_amps(mo_energy, mo_coeff, eris, with_t2) else: self.converged, self.e_corr, self.t2 = _iterative_kernel(self, eris) + cput1 = log.timer('kernel', *cput1) + self.e_corr_ss = getattr(self.e_corr, 'e_corr_ss', 0) self.e_corr_os = getattr(self.e_corr, 'e_corr_os', 0) self.e_corr = float(self.e_corr) + log.timer(self.__class__.__name__, *cput0) + self._finalize() return self.e_corr, self.t2 diff --git a/pyscf/mp/test/test_dfmp2.py b/pyscf/mp/test/test_dfmp2.py new file mode 100644 index 0000000000..cec6109c66 --- /dev/null +++ b/pyscf/mp/test/test_dfmp2.py @@ -0,0 +1,119 @@ +#!/usr/bin/env python +# Copyright 2014-2020 The PySCF Developers. All Rights Reserved. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import unittest +import tempfile +from functools import reduce +import numpy +from pyscf import lib +from pyscf import gto +from pyscf import scf +from pyscf import ao2mo +from pyscf import mp + +def setUpModule(): + global mol, mf, dfmf + mol = gto.Mole() + mol.verbose = 7 + mol.output = '/dev/null' + mol.atom = [ + [8 , (0. , 0. , 0.)], + [1 , (0. , -0.757 , 0.587)], + [1 , (0. , 0.757 , 0.587)]] + + mol.basis = {'H': 'cc-pvdz', + 'O': 'cc-pvdz',} + mol.build() + mf = scf.RHF(mol) + mf.conv_tol = 1e-12 + mf.scf() + + dfmf = scf.RHF(mol).density_fit(auxbasis='cc-pvdz-ri') + dfmf.conv_tol = 1e-12 + dfmf.kernel() + +def tearDownModule(): + global mol, mf, dfmf + mol.stdout.close() + del mol, mf, dfmf + + +class KnownValues(unittest.TestCase): + def test_dfmp2_direct(self): + # incore + mmp = mp.dfmp2.DFMP2(mf) + mmp.kernel() + self.assertAlmostEqual(mmp.e_corr, -0.2040090597718413, 8) + + # outcore + mmp = mp.dfmp2.DFMP2(mf).set(force_outcore=True) + mmp.kernel() + self.assertAlmostEqual(mmp.e_corr, -0.2040090597718413, 8) + + def test_dfmp2_frozen(self): + mmp = mp.dfmp2.DFMP2(mf, frozen=[0,1,5]) + mmp.kernel() + self.assertAlmostEqual(mmp.e_corr, -0.13844448336139464, 8) + + def test_dfmp2_mf_with_df(self): + mmpref = mp.mp2.MP2(dfmf) + mmpref.kernel() + + mmp = mp.dfmp2.DFMP2(dfmf) + mmp.kernel() + self.assertAlmostEqual(mmp.e_corr, mmpref.e_corr, 8) + self.assertAlmostEqual(abs(mmp.t2-mmpref.t2).max(), 0, 8) + + mmp = mp.dfmp2.DFMP2(dfmf).set(force_outcore=True) + mmp.kernel() + self.assertAlmostEqual(mmp.e_corr, mmpref.e_corr, 8) + self.assertAlmostEqual(abs(mmp.t2-mmpref.t2).max(), 0, 8) + + def test_read_ovL_incore(self): + mmp = mp.dfmp2.DFMP2(mf) + eris = mmp.ao2mo() + mmp.kernel(eris=eris) + + mmp1 = mp.dfmp2.DFMP2(mf) + eris = mmp1.ao2mo(ovL=eris.ovL) + mmp1.kernel(eris=eris) + + self.assertAlmostEqual(mmp.e_corr, mmp1.e_corr, 8) + + def test_read_ovL_outcore(self): + ftmp = tempfile.NamedTemporaryFile() + + mmp = mp.dfmp2.DFMP2(mf) + eris = mmp.ao2mo(ovL_to_save=ftmp.name) + mmp.kernel(eris=eris) + + mmp1 = mp.dfmp2.DFMP2(mf) + eris = mmp1.ao2mo(ovL=ftmp.name) + mmp1.kernel(eris=eris) + + self.assertAlmostEqual(mmp.e_corr, mmp1.e_corr, 8) + + def test_dfmp2_slow(self): + from pyscf.mp import dfmp2_slow + # incore + mmp = dfmp2_slow.DFMP2(mf) + mmp.kernel() + self.assertAlmostEqual(mmp.e_corr, -0.2040090597718413, 8) + + + +if __name__ == "__main__": + print("Full Tests for dfmp2") + unittest.main() diff --git a/pyscf/mp/test/test_dfump2.py b/pyscf/mp/test/test_dfump2.py new file mode 100644 index 0000000000..ab485387b2 --- /dev/null +++ b/pyscf/mp/test/test_dfump2.py @@ -0,0 +1,122 @@ +#!/usr/bin/env python +# Copyright 2014-2020 The PySCF Developers. All Rights Reserved. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import unittest +import tempfile +from functools import reduce +import numpy +from pyscf import lib +from pyscf import gto +from pyscf import scf +from pyscf import ao2mo +from pyscf import mp + +def setUpModule(): + global mol, mf, dfmf + mol = gto.Mole() + mol.verbose = 7 + mol.output = '/dev/null' + mol.atom = [ + [8 , (0. , 0. , 0.)], + [1 , (0. , -0.757 , 0.587)], + [1 , (0. , 0.757 , 0.587)]] + mol.spin = 1 + mol.charge = 1 + + mol.basis = {'H': 'cc-pvdz', + 'O': 'cc-pvdz',} + mol.build() + mf = scf.UHF(mol) + mf.conv_tol = 1e-12 + mf.scf() + + dfmf = scf.UHF(mol).density_fit(auxbasis='cc-pvdz-ri') + dfmf.conv_tol = 1e-12 + dfmf.kernel() + +def tearDownModule(): + global mol, mf, dfmf + mol.stdout.close() + del mol, mf, dfmf + + +class KnownValues(unittest.TestCase): + def test_dfmp2_direct(self): + # incore + mmp = mp.dfump2.DFUMP2(mf) + mmp.kernel() + self.assertAlmostEqual(mmp.e_corr, -0.15323136917179633, 8) + + # outcore + mmp = mp.dfump2.DFUMP2(mf).set(force_outcore=True) + mmp.kernel() + self.assertAlmostEqual(mmp.e_corr, -0.15323136917179633, 8) + + def test_dfmp2_frozen(self): + mmp = mp.dfump2.DFUMP2(mf, frozen=[[0,1,5], [1]]) + mmp.kernel() + self.assertAlmostEqual(mmp.e_corr, -0.09397465616240533, 8) + + def test_dfmp2_mf_with_df(self): + mmpref = mp.ump2.UMP2(dfmf) + mmpref.kernel() + + mmp = mp.dfump2.DFUMP2(dfmf) + mmp.kernel() + self.assertAlmostEqual(mmp.e_corr, mmpref.e_corr, 8) + for s in [0,1,2]: + self.assertAlmostEqual(abs(mmp.t2[s]-mmpref.t2[s]).max(), 0, 8) + + mmp = mp.dfump2.DFUMP2(dfmf).set(force_outcore=True) + mmp.kernel() + self.assertAlmostEqual(mmp.e_corr, mmpref.e_corr, 8) + for s in [0,1,2]: + self.assertAlmostEqual(abs(mmp.t2[s]-mmpref.t2[s]).max(), 0, 8) + + def test_read_ovL_incore(self): + mmp = mp.dfump2.DFUMP2(mf) + eris = mmp.ao2mo() + mmp.kernel(eris=eris) + + mmp1 = mp.dfump2.DFUMP2(mf) + eris = mmp1.ao2mo(ovL=eris.ovL) + mmp1.kernel(eris=eris) + + self.assertAlmostEqual(mmp.e_corr, mmp1.e_corr, 8) + + def test_read_ovL_outcore(self): + ftmp = tempfile.NamedTemporaryFile() + + mmp = mp.dfump2.DFUMP2(mf) + eris = mmp.ao2mo(ovL_to_save=ftmp.name) + mmp.kernel(eris=eris) + + mmp1 = mp.dfump2.DFUMP2(mf) + eris = mmp1.ao2mo(ovL=ftmp.name) + mmp1.kernel(eris=eris) + + self.assertAlmostEqual(mmp.e_corr, mmp1.e_corr, 8) + + def test_dfmp2_slow(self): + from pyscf.mp import dfump2_slow + # incore + mmp = dfump2_slow.DFUMP2(mf) + mmp.kernel() + self.assertAlmostEqual(mmp.e_corr, -0.15323136917179633, 8) + + +if __name__ == "__main__": + print("Full Tests for dfump2") + unittest.main() diff --git a/pyscf/mp/test/test_mp2.py b/pyscf/mp/test/test_mp2.py index e88285a130..5354785466 100644 --- a/pyscf/mp/test/test_mp2.py +++ b/pyscf/mp/test/test_mp2.py @@ -127,7 +127,6 @@ def test_mp2_dm(self): def test_mp2_contract_eri_dm(self): nocc = mol.nelectron//2 nmo = mf.mo_energy.size - nvir = nmo - nocc pt = mp.mp2.MP2(mf) emp2, t2 = pt.kernel() @@ -298,7 +297,7 @@ def test_mp2_scanner(self): def test_reset(self): mol1 = gto.M(atom='C') - pt = scf.RHF(mol).DFMP2() + pt = scf.RHF(mol).run().DFMP2() pt.reset(mol1) self.assertTrue(pt.mol is mol1) self.assertTrue(pt.with_df.mol is mol1) diff --git a/pyscf/mp/test/test_ump2.py b/pyscf/mp/test/test_ump2.py index 91db8cd772..269da69ff1 100644 --- a/pyscf/mp/test/test_ump2.py +++ b/pyscf/mp/test/test_ump2.py @@ -154,16 +154,16 @@ def test_ump2_with_df(self): e = pt.kernel(with_t2=False)[0] self.assertAlmostEqual(e, -0.11264162733420097, 8) - #pt = mp.dfump2.DFUMP2(mf.density_fit('weigend')) - #pt.frozen = [1] - #e = pt.kernel()[0] - #self.assertAlmostEqual(e, -0.11264162733420097, 8) + pt = mp.dfump2.DFUMP2(mf.density_fit('weigend')) + pt.frozen = [1] + e = pt.kernel()[0] + self.assertAlmostEqual(e, -0.11264162733420097, 8) - #pt = mp.dfump2.DFUMP2(mf) - #pt.frozen = [1] - #pt.with_df = mf.density_fit('weigend').with_df - #e = pt.kernel()[0] - #self.assertAlmostEqual(e, -0.11264162733420097, 8) + pt = mp.dfump2.DFUMP2(mf) + pt.frozen = [1] + pt.with_df = mf.density_fit('weigend').with_df + e = pt.kernel()[0] + self.assertAlmostEqual(e, -0.11264162733420097, 8) def test_ump2_ao2mo_ovov(self): pt = mp.UMP2(mf) From 66837470c1c87cd5878b83e5d0804be032ddd64a Mon Sep 17 00:00:00 2001 From: jonas-greiner <107192561+jonas-greiner@users.noreply.github.com> Date: Mon, 4 Nov 2024 19:16:49 +0100 Subject: [PATCH 13/35] Fixes calculating exchange integrals when only_dfj=True, issue #2456 (#2457) * Fixes #2456 * Fixes bug in calculation of DF exchange integrals introduced in previous commit. * Add tests --------- Co-authored-by: Qiming Sun --- pyscf/df/df_jk.py | 37 ++++++++++++++++++++----------------- pyscf/df/test/test_df.py | 38 ++++++++++++++++++++++++++++++++++++++ 2 files changed, 58 insertions(+), 17 deletions(-) diff --git a/pyscf/df/df_jk.py b/pyscf/df/df_jk.py index 2ac82c243c..972b7e2033 100644 --- a/pyscf/df/df_jk.py +++ b/pyscf/df/df_jk.py @@ -132,28 +132,31 @@ def reset(self, mol=None): def get_jk(self, mol=None, dm=None, hermi=1, with_j=True, with_k=True, omega=None): + assert (with_j or with_k) if dm is None: dm = self.make_rdm1() if not self.with_df: return super().get_jk(mol, dm, hermi, with_j, with_k, omega) + vj = vk = None with_dfk = with_k and not self.only_dfj - if isinstance(self, scf.ghf.GHF): - def jkbuild(mol, dm, hermi, with_j, with_k, omega=None): - vj, vk = self.with_df.get_jk(dm.real, hermi, with_j, with_k, - self.direct_scf_tol, omega) - if dm.dtype == numpy.complex128: - vjI, vkI = self.with_df.get_jk(dm.imag, hermi, with_j, with_k, - self.direct_scf_tol, omega) - if with_j: - vj = vj + vjI * 1j - if with_k: - vk = vk + vkI * 1j - return vj, vk - vj, vk = scf.ghf.get_jk(mol, dm, hermi, with_j, with_dfk, - jkbuild, omega) - else: - vj, vk = self.with_df.get_jk(dm, hermi, with_j, with_dfk, - self.direct_scf_tol, omega) + if with_j or with_dfk: + if isinstance(self, scf.ghf.GHF): + def jkbuild(mol, dm, hermi, with_j, with_k, omega=None): + vj, vk = self.with_df.get_jk(dm.real, hermi, with_j, with_k, + self.direct_scf_tol, omega) + if dm.dtype == numpy.complex128: + vjI, vkI = self.with_df.get_jk(dm.imag, hermi, with_j, with_k, + self.direct_scf_tol, omega) + if with_j: + vj = vj + vjI * 1j + if with_k: + vk = vk + vkI * 1j + return vj, vk + vj, vk = scf.ghf.get_jk(mol, dm, hermi, with_j, with_dfk, + jkbuild, omega) + else: + vj, vk = self.with_df.get_jk(dm, hermi, with_j, with_dfk, + self.direct_scf_tol, omega) if with_k and not with_dfk: vk = super().get_jk(mol, dm, hermi, False, True, omega)[1] return vj, vk diff --git a/pyscf/df/test/test_df.py b/pyscf/df/test/test_df.py index 394d6d5a55..11b07b91be 100644 --- a/pyscf/df/test/test_df.py +++ b/pyscf/df/test/test_df.py @@ -142,6 +142,44 @@ def test_rsh_df_custom_storage(self): mf.run() self.assertAlmostEqual(mf.e_tot, -103.4965622991, 6) + def test_only_dfj(self): + mol = gto.M(atom='H 0 0 0; H 0 0 1') + dm = numpy.eye(mol.nao) + mf = mol.RHF().density_fit() + refj, refk = mf.get_jk(mol, dm) + vk = mf.get_k(mol, dm) + self.assertAlmostEqual(abs(vk - refk).max(), 0, 9) + vj = mf.get_j(mol, dm) + self.assertAlmostEqual(abs(vj - refj).max(), 0, 9) + + mf = mol.RHF().density_fit(only_dfj=True) + refk = mol.RHF().get_k(mol, dm) + vj, vk = mf.get_jk(mol, dm) + self.assertAlmostEqual(abs(vk - refk).max(), 0, 9) + self.assertAlmostEqual(abs(vj - refj).max(), 0, 9) + vk = mf.get_k(mol, dm) + self.assertAlmostEqual(abs(vk - refk).max(), 0, 9) + vj = mf.get_j(mol, dm) + self.assertAlmostEqual(abs(vj - refj).max(), 0, 9) + + dm = numpy.eye(mol.nao*2) + mf = mol.GHF().density_fit() + refj, refk = mf.get_jk(mol, dm) + vk = mf.get_k(mol, dm) + self.assertAlmostEqual(abs(vk - refk).max(), 0, 9) + vj = mf.get_j(mol, dm) + self.assertAlmostEqual(abs(vj - refj).max(), 0, 9) + + mf = mol.GHF().density_fit(only_dfj=True) + refk = mol.GHF().get_k(mol, dm) + vj, vk = mf.get_jk(mol, dm) + self.assertAlmostEqual(abs(vk - refk).max(), 0, 9) + self.assertAlmostEqual(abs(vj - refj).max(), 0, 9) + vk = mf.get_k(mol, dm) + self.assertAlmostEqual(abs(vk - refk).max(), 0, 9) + vj = mf.get_j(mol, dm) + self.assertAlmostEqual(abs(vj - refj).max(), 0, 9) + if __name__ == "__main__": print("Full Tests for df") unittest.main() From 360e6b7c81d2d7da6bf0878bdc1d554ec23f08a7 Mon Sep 17 00:00:00 2001 From: steto123 Date: Thu, 7 Nov 2024 08:32:39 +0100 Subject: [PATCH 14/35] Update 04-input_basis.py The Link for dbasis set exchange is outdated (since more the one year) - the new URL is https://www.basissetexchange.org/ --- examples/gto/04-input_basis.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/gto/04-input_basis.py b/examples/gto/04-input_basis.py index ad541569f0..9e1658d833 100644 --- a/examples/gto/04-input_basis.py +++ b/examples/gto/04-input_basis.py @@ -65,7 +65,7 @@ mol = gto.M( atom = '''O 0 0 0; H1 0 1 0; H2 0 0 1''', basis = {'O': gto.parse(''' -# Parse NWChem format basis string (see https://bse.pnl.gov/bse/portal). +# Parse NWChem format basis string (see https://www.basissetexchange.org/). # Comment lines are ignored #BASIS SET: (6s,3p) -> [2s,1p] O S From 13c9926f8585d35065736bea409f9c444b26a679 Mon Sep 17 00:00:00 2001 From: Sebastian Ehlert Date: Fri, 8 Nov 2024 08:55:04 +0100 Subject: [PATCH 15/35] Add minimally augmented basis sets From Zheng, Jingjing, Xuefei Xu, and Donald G. Truhlar. "Minimally augmented Karlsruhe basis sets." Theoretical Chemistry Accounts 128 (2011): 295-305. DOI: https://doi.org/10.1007/s00214-010-0846-z Downloaded from http://sobereva.com/509 in NWChem format Co-authored-by: Derk Kooi --- pyscf/gto/basis/__init__.py | 6 + pyscf/gto/basis/ma-def2-qzvp.dat | 5959 +++++++++++++++++++++++++++ pyscf/gto/basis/ma-def2-qzvpp.dat | 6195 +++++++++++++++++++++++++++++ pyscf/gto/basis/ma-def2-svp.dat | 3504 ++++++++++++++++ pyscf/gto/basis/ma-def2-svpp.dat | 3504 ++++++++++++++++ pyscf/gto/basis/ma-def2-tzvp.dat | 4347 ++++++++++++++++++++ pyscf/gto/basis/ma-def2-tzvpp.dat | 4549 +++++++++++++++++++++ 7 files changed, 28064 insertions(+) create mode 100644 pyscf/gto/basis/ma-def2-qzvp.dat create mode 100644 pyscf/gto/basis/ma-def2-qzvpp.dat create mode 100644 pyscf/gto/basis/ma-def2-svp.dat create mode 100644 pyscf/gto/basis/ma-def2-svpp.dat create mode 100644 pyscf/gto/basis/ma-def2-tzvp.dat create mode 100644 pyscf/gto/basis/ma-def2-tzvpp.dat diff --git a/pyscf/gto/basis/__init__.py b/pyscf/gto/basis/__init__.py index 303a0f317f..ae54b13bd8 100644 --- a/pyscf/gto/basis/__init__.py +++ b/pyscf/gto/basis/__init__.py @@ -183,6 +183,12 @@ 'def2qzvpri' : 'def2-qzvp-ri.dat' , 'def2qzvppri' : 'def2-qzvpp-ri.dat' , 'def2qzvppdri' : 'def2-qzvppd-ri.dat' , + 'madef2svpp' : 'ma-def2-svpp.dat' , + 'madef2svp' : 'ma-def2-svp.dat' , + 'madef2tzvpp' : 'ma-def2-tzvpp.dat' , + 'madef2tzvp' : 'ma-def2-tzvp.dat' , + 'madef2qzvpp' : 'ma-def2-qzvpp.dat' , + 'madef2qzvp' : 'ma-def2-qzvp.dat' , 'tzv' : 'tzv.dat' , 'weigend' : 'def2-universal-jfit.dat', 'weigend+etb' : 'def2-universal-jfit.dat', diff --git a/pyscf/gto/basis/ma-def2-qzvp.dat b/pyscf/gto/basis/ma-def2-qzvp.dat new file mode 100644 index 0000000000..7c236272aa --- /dev/null +++ b/pyscf/gto/basis/ma-def2-qzvp.dat @@ -0,0 +1,5959 @@ +BASIS "ao basis" PRINT +#BASIS SET: (7s,3p,2d,1f) -> [4s,3p,2d,1f] +H S + 190.691690000 0.000708152 + 28.605532000 0.005467883 + 6.509594300 0.027966605 + 1.841245500 0.107645380 +H S + 0.598537250 1.000000000 +H S + 0.213976240 1.000000000 +H S + 0.080316286 1.000000000 +H P + 2.292000000 1.000000000 +H P + 0.838000000 1.000000000 +H P + 0.292000000 1.000000000 +H D + 2.062000000 1.000000000 +H D + 0.662000000 1.000000000 +H F + 1.397000000 1.000000000 +#BASIS SET: (9s,4p,2d,1f) -> [5s,4p,2d,1f] +He S + 1144.647080900 0.000358616 + 171.645966670 0.002772543 + 39.066056254 0.014241892 + 11.051401989 0.055457352 + 3.572557447 0.161705118 +He S + 1.242941596 1.000000000 +He S + 0.448076687 1.000000000 +He S + 0.164115791 1.000000000 +He S + 0.054705264 1.000000000 +He P + 5.994000000 1.000000000 +He P + 1.745000000 1.000000000 +He P + 0.560000000 1.000000000 +He P + 0.186666667 1.000000000 +He D + 4.299000000 1.000000000 +He D + 1.223000000 1.000000000 +He F + 2.680000000 1.000000000 +#BASIS SET: (16s,7p,2d,1f) -> [7s,5p,2d,1f] +Li S +14853.977085000 0.000042711 + 2225.223647700 0.000332353 + 504.887390080 0.001751844 + 142.458475480 0.007347800 + 46.315599580 0.025899838 + 16.655335474 0.076670682 + 6.433118620 0.182760758 + 2.602704386 0.326554340 + 1.089724541 0.370004298 +Li S + 4.423659597 0.111209879 + 1.235639499 0.799873359 +Li S + 0.460674706 1.000000000 +Li S + 0.096617167 1.000000000 +Li S + 0.045915452 1.000000000 +Li S + 0.021140049 1.000000000 +Li S + 0.007046683 1.000000000 +Li P + 3.260510921 0.008650475 + 0.650030431 0.047614124 + 0.169416711 0.210011380 +Li P + 0.055732344 1.000000000 +Li P + 0.020489959 1.000000000 +Li P + 3.327000000 1.000000000 +Li P + 0.006829986 1.000000000 +Li D + 0.230000000 1.000000000 +Li D + 0.075700000 1.000000000 +Li F + 0.135000000 1.000000000 +#BASIS SET: (16s,8p,2d,1f) -> [8s,5p,2d,1f] +Be S +29646.704407000 0.000037943 + 4428.761435400 0.000296054 + 1005.470133200 0.001557248 + 284.153395780 0.006532320 + 92.504356461 0.023116861 + 33.311016058 0.069458515 + 12.911553314 0.170143713 + 5.266549736 0.316827114 +Be S + 22.995386380 0.081791123 + 6.623635418 0.800000380 +Be S + 2.228959500 1.000000000 +Be S + 0.953024335 1.000000000 +Be S + 0.246516024 1.000000000 +Be S + 0.101538953 1.000000000 +Be S + 0.041551375 1.000000000 +Be S + 0.013850458 1.000000000 +Be P + 14.099789445 0.003850887 + 3.180318848 0.024152381 + 0.904892205 0.097926925 + 0.304115855 0.294703800 +Be P + 0.113026067 1.000000000 +Be P + 0.042831734 1.000000000 +Be P + 6.400000000 1.000000000 +Be P + 0.014277245 1.000000000 +Be D + 0.360000000 1.000000000 +Be D + 0.090000000 1.000000000 +Be F + 0.290000000 1.000000000 +#BASIS SET: (16s,9p,3d,2f,1g) -> [8s,5p,3d,2f,1g] +B S +46447.667056000 0.000038389 + 6957.688904200 0.000298368 + 1583.442840300 0.001564548 + 448.466010090 0.006547677 + 146.286392620 0.023139008 + 52.784386084 0.069615799 + 20.519396170 0.171196369 + 8.418565926 0.319131918 +B S + 36.510018312 0.078990617 + 10.541854005 0.789263843 +B S + 3.600409139 1.000000000 +B S + 1.561702375 1.000000000 +B S + 0.449973708 1.000000000 +B S + 0.180752302 1.000000000 +B S + 0.071596696 1.000000000 +B S + 0.023865565 1.000000000 +B P + 72.240462760 0.000865392 + 16.807707208 0.006876207 + 5.225941075 0.030976687 + 1.850835067 0.104323579 + 0.722067827 0.261641376 +B P + 0.294910181 1.000000000 +B P + 0.122011418 1.000000000 +B P + 0.049865394 1.000000000 +B P + 0.016621798 1.000000000 +B D + 1.110000000 1.000000000 +B D + 0.402000000 1.000000000 +B D + 0.145000000 1.000000000 +B F + 0.882000000 1.000000000 +B F + 0.311000000 1.000000000 +B G + 0.673000000 1.000000000 +#BASIS SET: (16s,9p,3d,2f,1g) -> [8s,5p,3d,2f,1g] +C S +67025.071029000 0.000038736 +10039.986538000 0.000301079 + 2284.931691100 0.001578792 + 647.141221300 0.006608709 + 211.094723350 0.023367123 + 76.177643862 0.070420717 + 29.633839163 0.173603450 + 12.187785081 0.322923056 +C S + 53.026006299 0.074897404 + 15.258502776 0.761362210 +C S + 5.240395746 1.000000000 +C S + 2.290502238 1.000000000 +C S + 0.696732830 1.000000000 +C S + 0.275993374 1.000000000 +C S + 0.107398844 1.000000000 +C S + 0.035799615 1.000000000 +C P + 105.125550820 0.000846476 + 24.884461066 0.006627404 + 7.863723083 0.030120390 + 2.840700184 0.099951435 + 1.122713733 0.238262993 +C P + 0.460507256 1.000000000 +C P + 0.189375309 1.000000000 +C P + 0.075983792 1.000000000 +C P + 0.025327931 1.000000000 +C D + 1.848000000 1.000000000 +C D + 0.649000000 1.000000000 +C D + 0.228000000 1.000000000 +C F + 1.419000000 1.000000000 +C F + 0.485000000 1.000000000 +C G + 1.011000000 1.000000000 +#BASIS SET: (16s,9p,3d,2f,1g) -> [8s,5p,3d,2f,1g] +N S +90726.889210000 0.000039258 +13590.528801000 0.000305133 + 3092.988378100 0.001600056 + 875.998763620 0.006698294 + 285.744699820 0.023690079 + 103.119134170 0.071455405 + 40.128556777 0.176327749 + 16.528095704 0.326775928 +N S + 69.390960983 0.080052094 + 20.428200596 0.782680635 +N S + 7.129258797 1.000000000 +N S + 3.132430489 1.000000000 +N S + 0.987557787 1.000000000 +N S + 0.387657213 1.000000000 +N S + 0.149098831 1.000000000 +N S + 0.049699610 1.000000000 +N P + 150.057426700 -0.000862162 + 35.491599483 -0.006857127 + 11.247864223 -0.031795689 + 4.090030519 -0.105373968 + 1.622057315 -0.245197080 +N P + 0.664422615 1.000000000 +N P + 0.270997701 1.000000000 +N P + 0.106887500 1.000000000 +N P + 0.035629167 1.000000000 +N D + 2.837000000 1.000000000 +N D + 0.968000000 1.000000000 +N D + 0.335000000 1.000000000 +N F + 2.027000000 1.000000000 +N F + 0.685000000 1.000000000 +N G + 1.427000000 1.000000000 +#BASIS SET: (16s,9p,3d,2f,1g) -> [8s,5p,3d,2f,1g] +O S +116506.469080000 0.000040384 +17504.349724000 0.000312551 + 3993.451323000 0.001634147 + 1133.006318600 0.006828322 + 369.995695940 0.024124410 + 133.620743490 0.072730206 + 52.035643649 0.179344299 + 21.461939313 0.330595889 +O S + 89.835051252 0.096468653 + 26.428010844 0.941174811 +O S + 9.282282465 1.000000000 +O S + 4.094772853 1.000000000 +O S + 1.325534908 1.000000000 +O S + 0.518772308 1.000000000 +O S + 0.197726765 1.000000000 +O S + 0.065908922 1.000000000 +O P + 191.152558100 0.002511570 + 45.233356739 0.020039241 + 14.353465922 0.093609065 + 5.242237183 0.306181271 + 2.079241860 0.678105014 +O P + 0.842823714 1.000000000 +O P + 0.336176949 1.000000000 +O P + 0.128639980 1.000000000 +O P + 0.042879993 1.000000000 +O D + 3.775000000 1.000000000 +O D + 1.300000000 1.000000000 +O D + 0.444000000 1.000000000 +O F + 2.666000000 1.000000000 +O F + 0.859000000 1.000000000 +O G + 1.846000000 1.000000000 +#BASIS SET: (16s,9p,3d,2f,1g) -> [8s,5p,3d,2f,1g] +F S +132535.973450000 0.000047387 +19758.112588000 0.000370701 + 4485.199694700 0.001945078 + 1273.815102000 0.008057329 + 418.938312360 0.027992881 + 152.557219850 0.082735120 + 59.821524823 0.198541690 + 24.819076932 0.348606322 +F S + 100.744466730 0.105050688 + 30.103728290 0.940684724 +F S + 10.814283272 1.000000000 +F S + 4.817288677 1.000000000 +F S + 1.655933421 1.000000000 +F S + 0.648935196 1.000000000 +F S + 0.247781045 1.000000000 +F S + 0.082593682 1.000000000 +F P + 240.966541140 0.003038993 + 57.020699781 0.024357739 + 18.126952120 0.114429258 + 6.645740462 0.370646599 + 2.637572289 0.797915518 +F P + 1.063821720 1.000000000 +F P + 0.419325628 1.000000000 +F P + 0.157475883 1.000000000 +F P + 0.052491961 1.000000000 +F D + 5.014000000 1.000000000 +F D + 1.725000000 1.000000000 +F D + 0.586000000 1.000000000 +F F + 3.562000000 1.000000000 +F F + 1.148000000 1.000000000 +F G + 2.376000000 1.000000000 +#BASIS SET: (16s,10p,3d,2f,1g) -> [8s,5p,3d,2f,1g] +Ne S +160676.279550000 0.000047387 +23953.195039000 0.000370701 + 5437.506371100 0.001945078 + 1544.274102400 0.008057329 + 507.888142690 0.027992881 + 184.948477500 0.082735120 + 72.522952039 0.198541690 + 30.088713575 0.348606322 +Ne S + 120.684349400 0.104005970 + 36.074294857 0.919999890 +Ne S + 13.052091210 1.000000000 +Ne S + 5.797478335 1.000000000 +Ne S + 2.047862690 1.000000000 +Ne S + 0.802145720 1.000000000 +Ne S + 0.305486722 1.000000000 +Ne S + 0.101828907 1.000000000 +Ne P + 498.433974660 0.000431183 + 118.141092170 0.003620640 + 38.032529735 0.018245344 + 14.183731950 0.065133036 + 5.786419072 0.167089151 + 2.459962216 0.292680196 +Ne P + 1.042199950 1.000000000 +Ne P + 0.429877489 1.000000000 +Ne P + 0.168897085 1.000000000 +Ne P + 0.056299028 1.000000000 +Ne D + 6.471000000 1.000000000 +Ne D + 2.213000000 1.000000000 +Ne D + 0.747000000 1.000000000 +Ne F + 4.657000000 1.000000000 +Ne F + 1.524000000 1.000000000 +Ne G + 2.983000000 1.000000000 +#BASIS SET: (21s,13p,3d,1f) -> [10s,6p,3d,1f] +Na S +379852.200810000 0.000020671 +56886.006378000 0.000160705 +12942.701838000 0.000844629 + 3664.301790400 0.003551903 + 1194.741749900 0.012754034 + 430.981929170 0.039895463 + 167.831694240 0.107201545 + 69.306669040 0.233395169 + 29.951170886 0.363330773 + 13.380791097 0.305447710 +Na S + 121.740112830 0.036142427 + 37.044143387 0.288209617 + 13.995422624 0.793373849 +Na S + 5.982779743 1.000000000 +Na S + 2.483045512 1.000000000 +Na S + 1.045250619 1.000000000 +Na S + 0.438756404 1.000000000 +Na S + 0.065595633 1.000000000 +Na S + 0.030561925 1.000000000 +Na S + 0.015509064 1.000000000 +Na S + 0.005169688 1.000000000 +Na P + 690.776270170 0.000374785 + 163.828061210 0.003177544 + 52.876460769 0.016333581 + 19.812270493 0.059754903 + 8.132037878 0.158793288 + 3.496906838 0.290493633 + 1.511724415 0.363681311 + 0.644792949 0.281958673 +Na P + 0.261458233 1.000000000 +Na P + 0.117047261 1.000000000 +Na P + 0.040494748 1.000000000 +Na P + 0.015666707 1.000000000 +Na P + 0.005222236 1.000000000 +Na D + 2.900000000 1.000000000 +Na D + 0.230000000 1.000000000 +Na D + 0.075700000 1.000000000 +Na F + 0.135000000 1.000000000 +#BASIS SET: (21s,13p,4d,1f) -> [10s,6p,4d,1f] +Mg S +605967.787530000 0.000014430 +90569.094692000 0.000112499 +20574.252844000 0.000592650 + 5818.628486500 0.002498877 + 1895.629607500 0.009023078 + 683.459410210 0.028579920 + 266.182197620 0.079064454 + 110.112200100 0.182693378 + 47.777041234 0.321571940 + 21.542166149 0.350282594 +Mg S + 174.121363780 0.022931111 + 53.484972498 0.191517776 + 20.500213307 0.611557111 +Mg S + 9.805682692 1.000000000 +Mg S + 3.540298935 1.000000000 +Mg S + 1.545085005 1.000000000 +Mg S + 0.665401954 1.000000000 +Mg S + 0.143554391 1.000000000 +Mg S + 0.066624673 1.000000000 +Mg S + 0.029772648 1.000000000 +Mg S + 0.009924216 1.000000000 +Mg P + 893.204608290 0.000349583 + 211.782582860 0.002981189 + 68.443200537 0.015517846 + 25.727265349 0.057578660 + 10.606634281 0.156103079 + 4.593412648 0.292309126 + 2.010046981 0.372190241 + 0.873848415 0.275780889 +Mg P + 0.356150767 1.000000000 +Mg P + 0.189959544 1.000000000 +Mg P + 0.074580136 1.000000000 +Mg P + 0.029221641 1.000000000 +Mg P + 0.009740547 1.000000000 +Mg D + 3.810000000 1.000000000 +Mg D + 0.650000000 1.000000000 +Mg D + 0.200000000 1.000000000 +Mg D + 0.052000000 1.000000000 +Mg F + 0.160000000 1.000000000 +#BASIS SET: (21s,15p,4d,2f,1g) -> [10s,7p,4d,2f,1g] +Al S +754550.782650000 0.000013421 +112999.389220000 0.000104332 +25715.831759000 0.000548418 + 7283.603028300 0.002308908 + 2376.000879600 0.008330997 + 857.654680870 0.026417964 + 334.389225980 0.073443646 + 138.485047310 0.171840391 + 60.150368808 0.310419800 + 27.127610860 0.356691906 +Al S + 225.365000650 0.021522040 + 69.341968124 0.185317805 + 26.619335712 0.635331812 +Al S + 12.349420671 1.000000000 +Al S + 4.587878599 1.000000000 +Al S + 2.057133810 1.000000000 +Al S + 0.908645494 1.000000000 +Al S + 0.242269880 1.000000000 +Al S + 0.112481369 1.000000000 +Al S + 0.048156493 1.000000000 +Al S + 0.016052164 1.000000000 +Al P + 1489.611952200 0.000201771 + 353.013992670 0.001750811 + 114.407640690 0.009442470 + 43.312186111 0.036868004 + 18.027322216 0.108928740 + 7.967543240 0.232659010 + 3.609039954 0.346435871 + 1.645608163 0.334408099 +Al P + 34.731187489 0.017823073 + 1.255308363 -0.599912639 +Al P + 0.736355343 1.000000000 +Al P + 0.246864656 1.000000000 +Al P + 0.094821972 1.000000000 +Al P + 0.036214166 1.000000000 +Al P + 0.012071389 1.000000000 +Al D + 1.970000000 1.000000000 +Al D + 0.437000000 1.000000000 +Al D + 0.195000000 1.000000000 +Al D + 0.080000000 1.000000000 +Al F + 0.154000000 1.000000000 +Al F + 0.401000000 1.000000000 +Al G + 0.357000000 1.000000000 +#BASIS SET: (21s,15p,4d,2f,1g) -> [10s,7p,4d,2f,1g] +Si S +918070.695650000 0.000012659 +137485.253860000 0.000098408 +31287.772714000 0.000517314 + 8861.610569700 0.002178544 + 2890.694315600 0.007865685 + 1043.406397900 0.024987554 + 406.801602760 0.069761819 + 168.483602070 0.164733627 + 73.185628823 0.302856026 + 32.998485420 0.360072604 +Si S + 278.787513250 0.020185464 + 85.910228722 0.177204067 + 32.992604031 0.635878609 +Si S + 15.033693254 1.000000000 +Si S + 5.725751477 1.000000000 +Si S + 2.614652103 1.000000000 +Si S + 1.175783315 1.000000000 +Si S + 0.354323309 1.000000000 +Si S + 0.162483358 1.000000000 +Si S + 0.068332457 1.000000000 +Si S + 0.022777486 1.000000000 +Si P + 1775.885051600 0.000201870 + 420.837868490 0.001754431 + 136.422902430 0.009503953 + 51.700991737 0.037325742 + 21.559456002 0.110853963 + 9.555920009 0.237564070 + 4.352981947 0.352957837 + 2.009696438 0.328859319 +Si P + 46.418153780 0.025858819 + 1.907641780 -0.598748659 +Si P + 0.923372216 1.000000000 +Si P + 0.345157204 1.000000000 +Si P + 0.136568348 1.000000000 +Si P + 0.052987061 1.000000000 +Si P + 0.017662354 1.000000000 +Si D + 2.645000000 1.000000000 +Si D + 0.608000000 1.000000000 +Si D + 0.272000000 1.000000000 +Si D + 0.113000000 1.000000000 +Si F + 0.212000000 1.000000000 +Si F + 0.541000000 1.000000000 +Si G + 0.461000000 1.000000000 +#BASIS SET: (21s,15p,4d,2f,1g) -> [10s,7p,4d,2f,1g] +P S +1090561.713800000 0.000012142 +163316.394610000 0.000094395 +37166.607451000 0.000496223 +10526.880945000 0.002090004 + 3433.997602800 0.007548923 + 1239.536048000 0.024010424 + 483.274561990 0.067231474 + 200.169115860 0.159786699 + 86.960394829 0.297359068 + 39.211283369 0.361871718 +P S + 336.758836620 0.019154721 + 103.721797930 0.171340791 + 39.771861240 0.636896560 +P S + 17.888612952 1.000000000 +P S + 6.964455688 1.000000000 +P S + 3.219809209 1.000000000 +P S + 1.466994398 1.000000000 +P S + 0.477654375 1.000000000 +P S + 0.216377892 1.000000000 +P S + 0.090235894 1.000000000 +P S + 0.030078631 1.000000000 +P P + 2019.671137400 0.000213592 + 478.601250900 0.001856877 + 155.149425040 0.010070690 + 58.816356575 0.039605154 + 24.544512785 0.117360678 + 10.883571061 0.249505406 + 4.962479129 0.364212880 + 2.300291234 0.317641271 +P P + 59.371345016 0.394329180 + 3.069459099 -6.352296043 +P P + 1.063440174 1.000000000 +P P + 0.450221522 1.000000000 +P P + 0.182672713 1.000000000 +P P + 0.071610334 1.000000000 +P P + 0.023870111 1.000000000 +P D + 3.343000000 1.000000000 +P D + 0.807000000 1.000000000 +P D + 0.365000000 1.000000000 +P D + 0.154000000 1.000000000 +P F + 0.280000000 1.000000000 +P F + 0.703000000 1.000000000 +P G + 0.597000000 1.000000000 +#BASIS SET: (21s,15p,4d,2f,1g) -> [10s,7p,4d,2f,1g] +S S +1273410.902300000 0.000011767 +190697.830070000 0.000091479 +43397.885330000 0.000480901 +12291.809677000 0.002025719 + 4009.742082400 0.007319010 + 1447.353103000 0.023300500 + 564.301029130 0.065386214 + 233.745062430 0.156144499 + 101.564028140 0.293185638 + 45.805907187 0.362879143 +S S + 394.272815030 0.018753305 + 121.722495910 0.168707267 + 46.754125963 0.638068307 +S S + 20.923008254 1.000000000 +S S + 8.268556780 1.000000000 +S S + 3.862934567 1.000000000 +S S + 1.779468478 1.000000000 +S S + 0.610642601 1.000000000 +S S + 0.274122694 1.000000000 +S S + 0.113259391 1.000000000 +S S + 0.037753130 1.000000000 +S P + 2189.893045900 0.000239126 + 518.945965920 0.002077203 + 168.195601510 0.011242421 + 63.745282788 0.044069934 + 26.597033077 0.129187786 + 11.774251449 0.269108202 + 5.353437902 0.378559286 + 2.470191180 0.296921347 +S P + 82.120288349 -0.039420319 + 4.952353287 0.640484031 +S P + 1.082826203 1.000000000 +S P + 0.492712774 1.000000000 +S P + 0.204834509 1.000000000 +S P + 0.080743616 1.000000000 +S P + 0.026914539 1.000000000 +S D + 4.159000000 1.000000000 +S D + 1.019000000 1.000000000 +S D + 0.464000000 1.000000000 +S D + 0.194000000 1.000000000 +S F + 0.335000000 1.000000000 +S F + 0.869000000 1.000000000 +S G + 0.683000000 1.000000000 +#BASIS SET: (21s,15p,4d,2f,1g) -> [10s,7p,4d,2f,1g] +Cl S +1467459.009500000 0.000011478 +219756.164330000 0.000089234 +50010.770301000 0.000469111 +14164.823918000 0.001976245 + 4620.746552500 0.007141994 + 1667.899163500 0.022753219 + 650.291992650 0.063959783 + 269.380373760 0.153310592 + 117.067521060 0.289869524 + 52.811766843 0.363480715 +Cl S + 461.427699880 0.018019458 + 142.126653550 0.164894423 + 54.437838768 0.638915876 +Cl S + 24.160770219 1.000000000 +Cl S + 9.708354031 1.000000000 +Cl S + 4.564069673 1.000000000 +Cl S + 2.119474483 1.000000000 +Cl S + 0.757223654 1.000000000 +Cl S + 0.337472246 1.000000000 +Cl S + 0.138607751 1.000000000 +Cl S + 0.046202584 1.000000000 +Cl P + 2501.945789000 0.000242426 + 592.880592850 0.002107996 + 192.180891860 0.011432694 + 72.875710488 0.044956698 + 30.436358370 0.131974761 + 13.490178902 0.274936392 + 6.147807141 0.383472364 + 2.845094482 0.288719439 +Cl P + 105.393979360 -0.034311760 + 6.736973851 0.640608189 +Cl P + 1.242109577 1.000000000 +Cl P + 0.556697143 1.000000000 +Cl P + 0.233878015 1.000000000 +Cl P + 0.093164491 1.000000000 +Cl P + 0.031054830 1.000000000 +Cl D + 5.191000000 1.000000000 +Cl D + 1.276000000 1.000000000 +Cl D + 0.583000000 1.000000000 +Cl D + 0.243000000 1.000000000 +Cl F + 0.423000000 1.000000000 +Cl F + 1.089000000 1.000000000 +Cl G + 0.827000000 1.000000000 +#BASIS SET: (21s,15p,4d,2f,1g) -> [10s,7p,4d,2f,1g] +Ar S +1673421.949400000 0.000011246 +250601.753730000 0.000087428 +57030.912120000 0.000459616 +16153.303915000 0.001936389 + 5269.410928800 0.006999405 + 1902.031554100 0.022312068 + 741.576771590 0.062808078 + 307.209019060 0.151011410 + 133.527862030 0.287136612 + 60.253381291 0.363854901 +Ar S + 522.024262060 0.018071323 + 161.512904690 0.164492199 + 62.126369433 0.638973349 +Ar S + 27.590930012 1.000000000 +Ar S + 11.175528881 1.000000000 +Ar S + 5.295906514 1.000000000 +Ar S + 2.478279889 1.000000000 +Ar S + 0.912620951 1.000000000 +Ar S + 0.404260675 1.000000000 +Ar S + 0.165628863 1.000000000 +Ar S + 0.055209621 1.000000000 +Ar P + 2868.450458100 0.000240104 + 679.718695900 0.002090479 + 220.367588240 0.011369317 + 83.620439734 0.044901977 + 34.964322657 0.132371568 + 15.525131784 0.277092776 + 7.099297981 0.386139796 + 3.302133660 0.284929254 +Ar P + 128.787656670 -0.030509458 + 8.435786798 0.641016211 +Ar P + 1.461866185 1.000000000 +Ar P + 0.646580101 1.000000000 +Ar P + 0.272292958 1.000000000 +Ar P + 0.109051824 1.000000000 +Ar P + 0.036350608 1.000000000 +Ar D + 6.315000000 1.000000000 +Ar D + 1.562000000 1.000000000 +Ar D + 0.715000000 1.000000000 +Ar D + 0.297000000 1.000000000 +Ar F + 0.543000000 1.000000000 +Ar F + 1.325000000 1.000000000 +Ar G + 1.007000000 1.000000000 +#BASIS SET: (25s,19p,4d,1f) -> [12s,7p,4d,1f] +K S +2022075.139100000 0.000010145 +303044.655680000 0.000078784 +69013.938490000 0.000413809 +19559.244615000 0.001742757 + 6383.893490100 0.006300409 + 2305.350285800 0.020125347 + 899.144181010 0.056966061 + 372.595001330 0.138826541 + 161.976352470 0.271322854 + 73.085553853 0.363836207 + 33.595644762 0.247244648 +K S + 685.498553650 0.004436746 + 211.661633730 0.042502718 + 80.851405131 0.184677420 + 35.108667236 0.293531739 +K S + 14.409437283 1.000000000 +K S + 6.869714726 1.000000000 +K S + 3.212188369 1.000000000 +K S + 1.261048437 1.000000000 +K S + 0.614389463 1.000000000 +K S + 0.272643710 1.000000000 +K S + 0.077173005 1.000000000 +K S + 0.040918398 1.000000000 +K S + 0.017055762 1.000000000 +K S + 0.005685254 1.000000000 +K P + 3469.664971800 0.000213402 + 822.023561070 0.001863784 + 266.584066360 0.010211432 + 101.280481610 0.040799605 + 42.429490761 0.122574734 + 18.912083912 0.264058337 + 8.701777903 0.382271646 + 4.085456760 0.299988124 + 1.866728606 0.078007266 +K P + 27.544639057 -0.005822299 + 9.209889361 -0.026787531 + 1.723287742 0.306668477 + 0.779693037 0.669279442 + 0.343790479 0.603764686 +K P + 0.143466819 1.000000000 +K P + 0.068000000 1.000000000 +K P + 0.032000000 1.000000000 +K P + 0.015300000 1.000000000 +K P + 0.005100000 1.000000000 +K D + 1.700000000 1.000000000 +K D + 0.510000000 1.000000000 +K D + 0.180000000 1.000000000 +K D + 0.054000000 1.000000000 +K F + 0.267000000 1.000000000 +#BASIS SET: (25s,19p,6d,1f) -> [12s,7p,4d,1f] +Ca S +2433075.430400000 0.000009163 +364160.430150000 0.000071272 +82898.747637000 0.000374337 +23499.730540000 0.001576286 + 7671.224598500 0.005702610 + 2770.233068700 0.018255738 + 1080.680755000 0.051906421 + 448.048945310 0.127912386 + 194.920077270 0.255866352 + 88.039793338 0.360286783 + 40.645696719 0.268384620 +Ca S + 779.533319180 -0.018403006 + 241.188563000 -0.176494405 + 92.403869324 -0.776627996 + 39.786090342 -1.335215544 +Ca S + 18.195864278 1.000000000 +Ca S + 8.332145707 1.000000000 +Ca S + 3.919019621 1.000000000 +Ca S + 1.666709949 1.000000000 +Ca S + 0.808910849 1.000000000 +Ca S + 0.361741999 1.000000000 +Ca S + 0.082379875 1.000000000 +Ca S + 0.047947864 1.000000000 +Ca S + 0.022308112 1.000000000 +Ca S + 0.007436037 1.000000000 +Ca P + 4064.223279600 0.000197809 + 962.915506240 0.001730747 + 312.345010460 0.009529872 + 118.760560360 0.038387460 + 49.816153133 0.116792562 + 22.259679401 0.256372251 + 10.286094124 0.379861937 + 4.860698242 0.308057606 + 2.252568294 0.085756000 +Ca P + 31.467555443 -0.004244149 + 10.657589056 -0.019579426 + 2.050555543 0.212375074 + 0.943620892 0.462778711 + 0.427090675 0.391774957 +Ca P + 0.177881872 1.000000000 +Ca P + 0.086000000 1.000000000 +Ca P + 0.041500000 1.000000000 +Ca P + 0.020000000 1.000000000 +Ca P + 0.006666667 1.000000000 +Ca D + 16.924012098 0.035543972 + 4.465540333 0.181336983 + 1.434757620 0.480020601 +Ca D + 0.465523768 1.000000000 +Ca D + 0.140977111 1.000000000 +Ca D + 0.041467009 1.000000000 +Ca F + 0.321000000 1.000000000 +#BASIS SET: (25s,19p,9d,3f,1g) -> [12s,7p,5d,3f,1g] +Sc S +2855231.126400000 0.000008486 +427433.342210000 0.000065998 +97233.218545000 0.000347410 +27496.222846000 0.001469410 + 8948.732440900 0.005341067 + 3221.039729200 0.017200653 + 1252.053407700 0.049287065 + 517.260933760 0.122735345 + 224.331272420 0.249101838 + 101.105516710 0.358843670 + 46.684957855 0.277828113 +Sc S + 947.759654840 0.003612302 + 293.072628460 0.035616225 + 111.702306570 0.166640642 + 47.756215212 0.325310514 +Sc S + 21.121984009 1.000000000 +Sc S + 9.776592220 1.000000000 +Sc S + 4.598269934 1.000000000 +Sc S + 1.992848777 1.000000000 +Sc S + 0.959399545 1.000000000 +Sc S + 0.425667901 1.000000000 +Sc S + 0.098132196 1.000000000 +Sc S + 0.056894222 1.000000000 +Sc S + 0.025369907 1.000000000 +Sc S + 0.008456636 1.000000000 +Sc P + 4611.468024200 0.000191807 + 1092.466645800 0.001680190 + 354.419232650 0.009276334 + 134.833902860 0.037537203 + 56.610873926 0.114930452 + 25.336605518 0.254468111 + 11.741313238 0.379933528 + 5.569726862 0.309487764 + 2.594995406 0.086972259 +Sc P + 35.951198081 -0.005578045 + 12.301020232 -0.025933825 + 2.387655775 0.274890942 + 1.103182360 0.592080471 + 0.500084795 0.491134719 +Sc P + 0.207965088 1.000000000 +Sc P + 0.101000000 1.000000000 +Sc P + 0.048000000 1.000000000 +Sc P + 0.023000000 1.000000000 +Sc P + 0.007666667 1.000000000 +Sc D + 73.531179748 0.002250635 + 21.764759639 0.016377610 + 7.923370169 0.063330447 + 3.184788978 0.170562085 + 1.342779002 0.301190203 +Sc D + 0.561495750 1.000000000 +Sc D + 0.227640736 1.000000000 +Sc D + 0.085211222 1.000000000 +Sc D + 0.035000000 1.000000000 +Sc F + 1.481000000 1.000000000 +Sc F + 0.345000000 1.000000000 +Sc F + 0.110000000 1.000000000 +Sc G + 0.247000000 1.000000000 +#BASIS SET: (25s,19p,9d,3f,1g) -> [12s,7p,5d,3f,1g] +Ti S +3070548.865100000 0.000008695 +460777.886430000 0.000067453 +104901.228890000 0.000354773 +29695.861199000 0.001497753 + 9678.889268800 0.005430991 + 3490.187791200 0.017439361 + 1359.221762100 0.049835635 + 562.427212080 0.123796339 + 244.222962500 0.250574909 + 110.166687100 0.359346090 + 50.881903357 0.275942427 +Ti S + 965.954307890 0.004177393 + 299.270720590 0.040277149 + 114.837729390 0.178986868 + 49.477578954 0.317830435 +Ti S + 22.982839977 1.000000000 +Ti S + 10.518305037 1.000000000 +Ti S + 4.977439057 1.000000000 +Ti S + 2.133984684 1.000000000 +Ti S + 1.034245728 1.000000000 +Ti S + 0.461997750 1.000000000 +Ti S + 0.106212642 1.000000000 +Ti S + 0.054340347 1.000000000 +Ti S + 0.025110217 1.000000000 +Ti S + 0.008370072 1.000000000 +Ti P + 5169.675542700 0.000188025 + 1225.096163800 0.001647346 + 397.600519340 0.009110455 + 151.361546840 0.036987451 + 63.613321773 0.113763296 + 28.514560307 0.253452086 + 13.248003298 0.380194027 + 6.304880776 0.309891363 + 2.949352582 0.087418944 +Ti P + 40.738772213 -0.007323379 + 14.062358461 -0.034282591 + 2.746068096 0.356550093 + 1.271368814 0.761120354 + 0.576100155 0.627167432 +Ti P + 0.239818207 1.000000000 +Ti P + 0.110000000 1.000000000 +Ti P + 0.050000000 1.000000000 +Ti P + 0.023000000 1.000000000 +Ti P + 0.007666667 1.000000000 +Ti D + 89.589880075 0.002122303 + 26.591412960 0.015911820 + 9.773971570 0.062875243 + 3.962508366 0.171441708 + 1.689053265 0.305655066 +Ti D + 0.715397715 1.000000000 +Ti D + 0.293666777 1.000000000 +Ti D + 0.110790949 1.000000000 +Ti D + 0.045000000 1.000000000 +Ti F + 2.093000000 1.000000000 +Ti F + 0.562000000 1.000000000 +Ti F + 0.191000000 1.000000000 +Ti G + 0.634000000 1.000000000 +#BASIS SET: (25s,19p,9d,3f,1g) -> [12s,7p,5d,3f,1g] +V S +3360380.038200000 0.000008703 +502646.731780000 0.000067786 +114247.228670000 0.000356992 +32321.972630000 0.001507551 +10532.947271000 0.005466438 + 3798.300443900 0.017547311 + 1479.609471500 0.050106595 + 612.574055070 0.124312961 + 266.221033260 0.251170269 + 120.219801260 0.359260159 + 55.591180848 0.275050757 +V S + 1082.476863500 0.003932685 + 334.944620610 0.038298478 + 128.315590260 0.172599088 + 55.311589616 0.312874239 +V S + 25.108383036 1.000000000 +V S + 11.667553242 1.000000000 +V S + 5.537207327 1.000000000 +V S + 2.378100762 1.000000000 +V S + 1.150694733 1.000000000 +V S + 0.512839910 1.000000000 +V S + 0.116257114 1.000000000 +V S + 0.058272786 1.000000000 +V S + 0.026662312 1.000000000 +V S + 0.008887437 1.000000000 +V P + 5782.803500500 0.000183447 + 1369.939228200 0.001609522 + 444.531471290 0.008924227 + 169.256175560 0.036375182 + 71.168730031 0.112468033 + 31.933358374 0.252261078 + 14.865336779 0.380396950 + 7.092174009 0.310687973 + 3.328115785 0.088141200 +V P + 45.842906017 -0.005666139 + 15.940339016 -0.026718979 + 3.125715502 0.273546327 + 1.448586756 0.579728831 + 0.655779028 0.476011105 +V P + 0.273116266 1.000000000 +V P + 0.122000000 1.000000000 +V P + 0.055000000 1.000000000 +V P + 0.025000000 1.000000000 +V P + 0.008333333 1.000000000 +V D + 103.950474140 0.002100716 + 30.901688665 0.016015245 + 11.420321145 0.064127457 + 4.657327229 0.174889057 + 1.996368262 0.310037780 +V D + 0.849672495 1.000000000 +V D + 0.349532219 1.000000000 +V D + 0.131655882 1.000000000 +V D + 0.052000000 1.000000000 +V F + 2.933000000 1.000000000 +V F + 0.831000000 1.000000000 +V F + 0.257000000 1.000000000 +V G + 1.009000000 1.000000000 +#BASIS SET: (25s,19p,9d,3f,1g) -> [12s,7p,5d,3f,1g] +Cr S +3637838.682000000 0.000008769 +544864.461000000 0.000068169 +123997.550790000 0.000358446 +35116.733166000 0.001511701 +11455.702298000 0.005473193 + 4135.990671200 0.017539430 + 1613.251358100 0.050004871 + 668.779323800 0.123935190 + 291.013651550 0.250396064 + 131.573281670 0.358704704 + 60.924567928 0.275811489 +Cr S + 1196.289960100 0.007736864 + 369.769475920 0.075837835 + 141.544260840 0.344351486 + 60.999228765 0.632492979 +Cr S + 27.599113358 1.000000000 +Cr S + 12.882112056 1.000000000 +Cr S + 6.124751372 1.000000000 +Cr S + 2.633289531 1.000000000 +Cr S + 1.270848229 1.000000000 +Cr S + 0.564835759 1.000000000 +Cr S + 0.125968089 1.000000000 +Cr S + 0.062045607 1.000000000 +Cr S + 0.028144313 1.000000000 +Cr S + 0.009381438 1.000000000 +Cr P + 6395.878179200 0.000181048 + 1515.170157400 0.001589366 + 491.705386810 0.008825874 + 187.284166750 0.036068947 + 78.800346444 0.111896496 + 35.396291693 0.252022398 + 16.509278879 0.380822664 + 7.894739686 0.310352224 + 3.713641447 0.087980310 +Cr P + 51.259312534 -0.006054204 + 17.934932523 -0.028761764 + 3.525717422 0.290877682 + 1.633916391 0.612675251 + 0.738524138 0.501260350 +Cr P + 0.307523682 1.000000000 +Cr P + 0.135000000 1.000000000 +Cr P + 0.059000000 1.000000000 +Cr P + 0.026000000 1.000000000 +Cr P + 0.008666667 1.000000000 +Cr D + 118.249862880 0.002101276 + 35.193935700 0.016212270 + 13.057816022 0.065581853 + 5.348560284 0.178496014 + 2.300423371 0.313767630 +Cr D + 0.981143283 1.000000000 +Cr D + 0.403341832 1.000000000 +Cr D + 0.151355896 1.000000000 +Cr D + 0.060000000 1.000000000 +Cr F + 3.733000000 1.000000000 +Cr F + 1.147000000 1.000000000 +Cr F + 0.366000000 1.000000000 +Cr G + 1.382000000 1.000000000 +#BASIS SET: (25s,19p,10d,3f,1g) -> [12s,7p,5d,3f,1g] +Mn S +4289357.644100000 0.000007936 +636361.002850000 0.000062543 +143637.275690000 0.000332264 +40406.345432000 0.001413001 +13104.363417000 0.005156092 + 4705.066425500 0.016659575 + 1825.712543200 0.047908083 + 753.338162290 0.119949038 + 326.472532850 0.245502970 + 147.103006700 0.358227396 + 67.987226869 0.282957644 +Mn S + 1300.726671700 0.007602515 + 402.720275440 0.074365110 + 154.389713480 0.337804748 + 66.443384613 0.627793317 +Mn S + 30.975316006 1.000000000 +Mn S + 14.222980890 1.000000000 +Mn S + 6.759826507 1.000000000 +Mn S + 2.908708329 1.000000000 +Mn S + 1.396650779 1.000000000 +Mn S + 0.617926241 1.000000000 +Mn S + 0.134394837 1.000000000 +Mn S + 0.065195054 1.000000000 +Mn S + 0.029415714 1.000000000 +Mn S + 0.009805238 1.000000000 +Mn P + 6483.262965800 0.000204798 + 1556.713485900 0.001752575 + 509.739254600 0.009579880 + 195.284080890 0.038681363 + 82.542547525 0.118324016 + 37.212076731 0.261684596 + 17.425804462 0.384006288 + 8.369137696 0.297041668 + 3.940900044 0.078263290 +Mn P + 57.202741010 -0.004774910 + 20.090935947 -0.022989730 + 3.935755376 0.231970659 + 1.818198401 0.484352040 + 0.818815353 0.391594790 +Mn P + 0.340383592 1.000000000 +Mn P + 0.150000000 1.000000000 +Mn P + 0.063000000 1.000000000 +Mn P + 0.027000000 1.000000000 +Mn P + 0.009000000 1.000000000 +Mn D + 200.402545350 0.000895496 + 59.898225773 0.007625763 + 22.810570167 0.034523224 + 9.587414210 0.105526770 + 4.293371091 0.225753777 + 1.953761837 0.327665337 +Mn D + 0.873788736 1.000000000 +Mn D + 0.375977489 1.000000000 +Mn D + 0.148115476 1.000000000 +Mn D + 0.060000000 1.000000000 +Mn F + 4.353000000 1.000000000 +Mn F + 1.326000000 1.000000000 +Mn F + 0.408000000 1.000000000 +Mn G + 1.755000000 1.000000000 +#BASIS SET: (25s,19p,10d,3f,1g) -> [12s,7p,5d,3f,1g] +Fe S +4313154.433800000 0.000008671 +645875.082530000 0.000067423 +146981.876980000 0.000354487 +41630.615044000 0.001494829 +13580.620109000 0.005413670 + 4902.062061300 0.017362461 + 1911.290083700 0.049566574 + 791.998378520 0.123090897 + 344.547991810 0.249367058 + 155.787227300 0.358584147 + 72.179380315 0.277382216 +Fe S + 1417.912509100 0.007487163 + 439.231841950 0.073337584 + 168.510068200 0.333831439 + 72.776269412 0.620225246 +Fe S + 32.752961774 1.000000000 +Fe S + 15.434336101 1.000000000 +Fe S + 7.363931821 1.000000000 +Fe S + 3.169883288 1.000000000 +Fe S + 1.524370839 1.000000000 +Fe S + 0.674962812 1.000000000 +Fe S + 0.147185660 1.000000000 +Fe S + 0.070082217 1.000000000 +Fe S + 0.031208269 1.000000000 +Fe S + 0.010402756 1.000000000 +Fe P + 7709.058762700 0.000177112 + 1826.466632300 0.001556006 + 592.843683620 0.008662954 + 225.937632450 0.035565954 + 95.164758890 0.110988473 + 42.823132375 0.251777966 + 20.036286581 0.381669111 + 9.615934628 0.309635983 + 4.539353879 0.087558277 +Fe P + 62.997519003 -0.005091039 + 22.262748731 -0.024540463 + 4.390006494 0.243456055 + 2.032891393 0.507818984 + 0.915926216 0.412148957 +Fe P + 0.380366535 1.000000000 +Fe P + 0.160000000 1.000000000 +Fe P + 0.067000000 1.000000000 +Fe P + 0.028000000 1.000000000 +Fe P + 0.009333333 1.000000000 +Fe D + 218.334301630 0.000937000 + 65.256292616 0.008000877 + 24.866944817 0.036305287 + 10.473399301 0.110571899 + 4.694700501 0.232195886 + 2.131598253 0.329228597 +Fe D + 0.947480046 1.000000000 +Fe D + 0.403464888 1.000000000 +Fe D + 0.156874147 1.000000000 +Fe D + 0.062000000 1.000000000 +Fe F + 5.103000000 1.000000000 +Fe F + 1.598000000 1.000000000 +Fe F + 0.505000000 1.000000000 +Fe G + 2.128000000 1.000000000 +#BASIS SET: (25s,19p,10d,3f,1g) -> [12s,7p,5d,3f,1g] +Co S +4658206.503200000 0.000008661 +697560.874530000 0.000067336 +158759.871240000 0.000353990 +44969.099379000 0.001492638 +14670.714247000 0.005405310 + 5295.894725000 0.017335234 + 2065.058116700 0.049486641 + 855.906277500 0.122893520 + 372.487472550 0.249032300 + 168.505766080 0.358383203 + 78.128761566 0.277779742 +Co S + 1534.514988500 0.007446437 + 475.529760960 0.072993602 + 182.548368390 0.332431050 + 78.916467177 0.619004900 +Co S + 35.500865522 1.000000000 +Co S + 16.790414486 1.000000000 +Co S + 8.024023251 1.000000000 +Co S + 3.457168296 1.000000000 +Co S + 1.659983539 1.000000000 +Co S + 0.733800225 1.000000000 +Co S + 0.158786131 1.000000000 +Co S + 0.074535659 1.000000000 +Co S + 0.032867352 1.000000000 +Co S + 0.010955784 1.000000000 +Co P + 8425.433135200 0.000174918 + 1995.875845200 0.001537890 + 647.767656810 0.008575245 + 246.882612140 0.035295267 + 104.009522460 0.110500077 + 46.827478138 0.251609245 + 21.934444535 0.382090030 + 10.540499528 0.309471199 + 4.982041939 0.087436873 +Co P + 69.270787130 -0.006117242 + 24.583977935 -0.029655044 + 4.856225888 0.291633332 + 2.248091610 0.606294083 + 1.011428598 0.490574400 +Co P + 0.419199055 1.000000000 +Co P + 0.175000000 1.000000000 +Co P + 0.073000000 1.000000000 +Co P + 0.030000000 1.000000000 +Co P + 0.010000000 1.000000000 +Co D + 237.584509660 0.000975933 + 71.086896302 0.008343257 + 27.119080683 0.037958471 + 11.448239054 0.115229362 + 5.139180667 0.238434679 + 2.332349210 0.332057000 +Co D + 1.033866206 1.000000000 +Co D + 0.437851463 1.000000000 +Co D + 0.168950049 1.000000000 +Co D + 0.066000000 1.000000000 +Co F + 5.975000000 1.000000000 +Co F + 1.903000000 1.000000000 +Co F + 0.594000000 1.000000000 +Co G + 2.500000000 1.000000000 +#BASIS SET: (25s,19p,10d,3f,1g) -> [12s,7p,5d,3f,1g] +Ni S +5037649.953200000 0.000008607 +754246.394180000 0.000066935 +171644.160100000 0.000351908 +48617.230286000 0.001483908 +15860.961795000 0.005373634 + 5726.001865300 0.017233376 + 2232.954731700 0.049211477 + 925.496491010 0.122325045 + 402.753369130 0.248292516 + 182.194228560 0.358254762 + 84.494109788 0.278818656 +Ni S + 1678.056458600 0.008246287 + 519.213583260 0.081505940 + 198.958816070 0.374957277 + 85.901180703 0.708417438 +Ni S + 38.435760123 1.000000000 +Ni S + 18.252349351 1.000000000 +Ni S + 8.728361694 1.000000000 +Ni S + 3.761624566 1.000000000 +Ni S + 1.802821734 1.000000000 +Ni S + 0.795071405 1.000000000 +Ni S + 0.170317203 1.000000000 +Ni S + 0.078971236 1.000000000 +Ni S + 0.034503487 1.000000000 +Ni S + 0.011501162 1.000000000 +Ni P + 9156.570145300 0.000173464 + 2169.023952600 0.001525722 + 703.989189910 0.008516328 + 268.362932150 0.035117467 + 113.102887960 0.110202754 + 50.955539222 0.251626017 + 23.896708209 0.382463899 + 11.498241522 0.309072303 + 5.441090806 0.087194377 +Ni P + 75.938560736 -0.007463555 + 27.037350184 -0.036453402 + 5.340468743 0.356335494 + 2.470018136 0.737741220 + 1.109502906 0.594393830 +Ni P + 0.458997671 1.000000000 +Ni P + 0.187000000 1.000000000 +Ni P + 0.076200000 1.000000000 +Ni P + 0.031000000 1.000000000 +Ni P + 0.010333333 1.000000000 +Ni D + 258.111311420 0.002372627 + 77.254891371 0.020330133 + 29.500240033 0.092748487 + 12.477446945 0.280822846 + 5.607045511 0.573926579 + 2.542774416 0.787660585 +Ni D + 1.123829677 1.000000000 +Ni D + 0.473611715 1.000000000 +Ni D + 0.181618583 1.000000000 +Ni D + 0.071000000 1.000000000 +Ni F + 6.758000000 1.000000000 +Ni F + 2.174000000 1.000000000 +Ni F + 0.681000000 1.000000000 +Ni G + 2.872000000 1.000000000 +#BASIS SET: (25s,19p,10d,3f,1g) -> [12s,7p,5d,3f,1g] +Cu S +5056467.889800000 0.000009350 +759457.838350000 0.000072323 +173524.884970000 0.000378138 +49327.259988000 0.001587013 +16144.149930000 0.005722069 + 5844.596468000 0.018268390 + 2284.681273900 0.051893721 + 948.882325140 0.127961924 + 413.662154550 0.256298910 + 187.389420590 0.360644161 + 86.872771648 0.268336647 +Cu S + 1744.059828700 0.008858708 + 540.932955130 0.086522786 + 207.997362240 0.389322853 + 90.475793036 0.697771999 +Cu S + 38.869687699 1.000000000 +Cu S + 18.974829147 1.000000000 +Cu S + 9.095364463 1.000000000 +Cu S + 3.833002017 1.000000000 +Cu S + 1.819889150 1.000000000 +Cu S + 0.790680984 1.000000000 +Cu S + 0.149141421 1.000000000 +Cu S + 0.072448091 1.000000000 +Cu S + 0.030959925 1.000000000 +Cu S + 0.010319975 1.000000000 +Cu P + 9720.461455500 0.000178288 + 2302.755745200 0.001567811 + 747.484983140 0.008747009 + 285.001326230 0.036044549 + 120.151216090 0.112872091 + 54.145261156 0.256473773 + 25.406033563 0.385129184 + 12.224331465 0.303165124 + 5.763872067 0.081677219 +Cu P + 83.210837217 -0.006353036 + 29.694779129 -0.031383835 + 5.824851621 0.309300398 + 2.674618118 0.635839259 + 1.184183678 0.509460460 +Cu P + 0.480435835 1.000000000 +Cu P + 0.187000000 1.000000000 +Cu P + 0.076200000 1.000000000 +Cu P + 0.031000000 1.000000000 +Cu P + 0.010333333 1.000000000 +Cu D + 249.540250800 0.001243288 + 74.683914534 0.010456902 + 28.392717116 0.046451241 + 11.955968430 0.135413597 + 5.321074462 0.258529000 + 2.366118946 0.331681276 +Cu D + 1.013186399 1.000000000 +Cu D + 0.407100359 1.000000000 +Cu D + 0.147425410 1.000000000 +Cu D + 0.071000000 1.000000000 +Cu F + 6.962000000 1.000000000 +Cu F + 2.233000000 1.000000000 +Cu F + 0.704000000 1.000000000 +Cu G + 3.245000000 1.000000000 +#BASIS SET: (25s,19p,10d,3f,1g) -> [12s,7p,5d,3f,1g] +Zn S +5742307.150700000 0.000008686 +861450.787900000 0.000067365 +196346.058660000 0.000353497 +55682.870737000 0.001488415 +18183.902394000 0.005384092 + 6569.644801900 0.017252738 + 2563.561327600 0.049238679 + 1063.114717600 0.122358122 + 462.897710780 0.248353902 + 209.528210490 0.358306328 + 97.240787991 0.278802600 +Zn S + 1929.268999200 0.008307700 + 598.071223070 0.081882590 + 229.696673360 0.375880602 + 99.416819228 0.710672604 +Zn S + 44.241101421 1.000000000 +Zn S + 21.194367113 1.000000000 +Zn S + 10.158731597 1.000000000 +Zn S + 4.374617616 1.000000000 +Zn S + 2.090148907 1.000000000 +Zn S + 0.918691364 1.000000000 +Zn S + 0.192786606 1.000000000 +Zn S + 0.087329915 1.000000000 +Zn S + 0.037552217 1.000000000 +Zn S + 0.012517406 1.000000000 +Zn P +10690.445107000 0.000171429 + 2532.315934000 0.001508801 + 821.942950030 0.008436878 + 313.427578000 0.034898103 + 132.183142470 0.109936174 + 59.620554387 0.252072771 + 28.019488868 0.383256575 + 13.511704850 0.307870913 + 6.405371125 0.086411697 +Zn P + 89.981131918 -0.009626285 + 32.241767106 -0.047509407 + 6.380944858 0.458341004 + 2.947792835 0.944737991 + 1.320085496 0.759234649 +Zn P + 0.544246744 1.000000000 +Zn P + 0.257999718 1.000000000 +Zn P + 0.092863192 1.000000000 +Zn P + 0.034059341 1.000000000 +Zn P + 0.011353114 1.000000000 +Zn D + 305.222989370 0.002735979 + 91.468273202 0.023585230 + 34.986985968 0.108584224 + 14.849415187 0.328435942 + 6.685854571 0.661802356 + 3.030941262 0.891653393 +Zn D + 1.335505067 1.000000000 +Zn D + 0.558831764 1.000000000 +Zn D + 0.211807993 1.000000000 +Zn D + 0.083000000 1.000000000 +Zn F + 8.020000000 1.000000000 +Zn F + 2.614000000 1.000000000 +Zn F + 0.836000000 1.000000000 +Zn G + 3.617000000 1.000000000 +#BASIS SET: (25s,20p,10d,2f,1g) -> [12s,8p,4d,2f,1g] +Ga S +6623802.027400000 0.000007909 +987904.070750000 0.000061836 +224132.058990000 0.000326363 +63315.192943000 0.001381037 +20611.312702000 0.005015377 + 7429.167248200 0.016130937 + 2894.207172000 0.046240827 + 1198.991578600 0.115790996 + 521.820038120 0.238348408 + 236.275492370 0.353742560 + 109.983956710 0.290557219 +Ga S + 2101.258725300 0.008303961 + 650.970225190 0.082254128 + 250.224383560 0.380217175 + 108.176166250 0.745035947 +Ga S + 51.057486710 1.000000000 +Ga S + 23.647474527 1.000000000 +Ga S + 11.361701144 1.000000000 +Ga S + 5.017813590 1.000000000 +Ga S + 2.410267500 1.000000000 +Ga S + 1.074104668 1.000000000 +Ga S + 0.257450758 1.000000000 +Ga S + 0.121752275 1.000000000 +Ga S + 0.052360599 1.000000000 +Ga S + 0.017453533 1.000000000 +Ga P +14711.750483000 0.000111310 + 3482.145171600 0.000984959 + 1130.218665500 0.005585418 + 431.540934480 0.023682413 + 182.417236480 0.078211587 + 82.706753603 0.195038299 + 39.228128772 0.341319885 + 19.201979939 0.357186651 + 9.505696669 0.163959551 +Ga P + 92.615613022 -0.085848284 + 33.750148165 -0.394350195 +Ga P + 7.348228301 0.379416066 + 3.781338484 0.713062919 + 2.314518313 0.432100015 + 0.803468597 0.258381228 +Ga P + 1.542371009 1.000000000 +Ga P + 0.329102396 1.000000000 +Ga P + 0.118340888 1.000000000 +Ga P + 0.041627878 1.000000000 +Ga P + 0.013875959 1.000000000 +Ga D + 363.495652180 0.000874023 + 109.017495890 0.007675193 + 41.866430715 0.036388975 + 17.879279894 0.113251830 + 8.120189367 0.237708813 + 3.736061136 0.333060604 + 1.682681255 0.331306138 +Ga D + 0.726557905 1.000000000 +Ga D + 0.284985851 1.000000000 +Ga D + 0.112000000 1.000000000 +Ga F + 0.181000000 1.000000000 +Ga F + 0.471000000 1.000000000 +Ga G + 0.403200000 1.000000000 +#BASIS SET: (25s,20p,10d,2f,1g) -> [12s,8p,4d,2f,1g] +Ge S +7233056.034600000 0.000007664 +1082886.173100000 0.000059604 +246481.469590000 0.000313191 +69862.426955000 0.001319405 +22815.809662000 0.004773610 + 8246.536929700 0.015319250 + 3219.936725700 0.043900871 + 1336.574370600 0.110285736 + 582.877375010 0.229126305 + 264.595113600 0.347792592 + 123.778233200 0.299687222 +Ge S + 2311.105580400 0.007503308 + 716.270898680 0.074778387 + 275.453309100 0.350928823 + 118.932925650 0.720559897 +Ge S + 58.435699085 1.000000000 +Ge S + 26.261575973 1.000000000 +Ge S + 12.664880671 1.000000000 +Ge S + 5.726954851 1.000000000 +Ge S + 2.755502320 1.000000000 +Ge S + 1.243288675 1.000000000 +Ge S + 0.331071838 1.000000000 +Ge S + 0.159640814 1.000000000 +Ge S + 0.068463179 1.000000000 +Ge S + 0.022821060 1.000000000 +Ge P +16555.711074000 0.000101994 + 3914.990374500 0.000905042 + 1269.476651800 0.005155849 + 484.354377890 0.022010336 + 204.649858220 0.073434799 + 92.791032094 0.186089553 + 44.055060255 0.333309819 + 21.601319931 0.362297762 + 10.732169233 0.177651863 +Ge P + 100.889339620 -0.111461821 + 36.640254741 -0.523243243 +Ge P + 8.034322411 0.314847633 + 4.561343833 0.387377448 + 3.179488222 0.500343536 + 0.926120415 0.226567079 +Ge P + 1.797704091 1.000000000 +Ge P + 0.413868654 1.000000000 +Ge P + 0.158307987 1.000000000 +Ge P + 0.057877036 1.000000000 +Ge P + 0.019292345 1.000000000 +Ge D + 420.995659210 0.000782122 + 126.362098180 0.006956012 + 48.661473548 0.033712188 + 20.880325527 0.107172912 + 9.541822936 0.231610301 + 4.435365387 0.333909543 + 2.028542194 0.337206764 +Ge D + 0.894849353 1.000000000 +Ge D + 0.357860743 1.000000000 +Ge D + 0.140000000 1.000000000 +Ge F + 0.549200000 1.000000000 +Ge F + 0.219000000 1.000000000 +Ge G + 0.468100000 1.000000000 +#BASIS SET: (25s,21p,10d,2f,1g) -> [12s,8p,4d,2f,1g] +As S +8217482.619800000 0.000007059 +1230500.372000000 0.000054881 +280225.866480000 0.000288092 +79482.509415000 0.001212978 +25963.783351000 0.004391456 + 9381.401019300 0.014125363 + 3660.491197200 0.040657916 + 1518.235602400 0.103003826 + 661.800989200 0.217300771 + 300.586421270 0.339957514 + 141.111372960 0.310886341 +As S + 2577.087058000 0.007075299 + 798.078722770 0.071383615 + 306.575749480 0.342870246 + 132.275588020 0.743614034 +As S + 67.448702235 1.000000000 +As S + 29.209180441 1.000000000 +As S + 14.156509326 1.000000000 +As S + 6.556150668 1.000000000 +As S + 3.139284724 1.000000000 +As S + 1.429463105 1.000000000 +As S + 0.411033909 1.000000000 +As S + 0.200324533 1.000000000 +As S + 0.085669929 1.000000000 +As S + 0.028556643 1.000000000 +As P +25198.504278000 0.000054758 + 5972.560138100 0.000485725 + 1941.912318300 0.002790809 + 743.593811040 0.012201506 + 315.638280520 0.042666285 + 143.968789250 0.118709191 + 69.068683164 0.249094070 + 34.254305629 0.360613569 + 17.371746759 0.293922418 + 8.763455563 0.097829057 +As P + 228.490245820 -0.002490014 + 86.313555488 -0.019482516 + 36.751366267 -0.061495071 + 8.536514946 0.472580651 + 4.193512860 1.023606508 +As P + 2.046498042 1.000000000 +As P + 0.980000000 1.000000000 +As P + 0.405343406 1.000000000 +As P + 0.166550705 1.000000000 +As P + 0.065981706 1.000000000 +As P + 0.021993902 1.000000000 +As D + 479.325996120 0.000717228 + 143.960648550 0.006441922 + 55.548909224 0.031776499 + 23.927581006 0.102762492 + 10.988194172 0.227109528 + 5.148935626 0.334774741 + 2.383681089 0.341759861 +As D + 1.068820467 1.000000000 +As D + 0.433056937 1.000000000 +As D + 0.170000000 1.000000000 +As F + 0.264000000 1.000000000 +As F + 0.644000000 1.000000000 +As G + 0.546500000 1.000000000 +#BASIS SET: (25s,21p,10d,2f,1g) -> [12s,8p,4d,2f,1g] +Se S +9520446.774300000 0.000006331 +1424984.080200000 0.000049268 +324127.576820000 0.000259202 +91774.876950000 0.001094315 +29932.725725000 0.003970614 +10804.617905000 0.012801188 + 4214.013477900 0.036980379 + 1747.811663300 0.094461350 + 762.121608780 0.202747054 + 346.456041410 0.328789564 + 163.115693040 0.323002526 +Se S + 2614.515306700 0.007911393 + 818.685527560 0.077187739 + 318.633989910 0.356720619 + 139.048441250 0.758467500 +Se S + 78.348734788 1.000000000 +Se S + 31.704290663 1.000000000 +Se S + 15.505859269 1.000000000 +Se S + 7.322742362 1.000000000 +Se S + 3.496948355 1.000000000 +Se S + 1.612154609 1.000000000 +Se S + 0.495871585 1.000000000 +Se S + 0.240921382 1.000000000 +Se S + 0.102317394 1.000000000 +Se S + 0.034105798 1.000000000 +Se P +25360.215615000 0.000060532 + 5993.789661000 0.000539878 + 1943.074175500 0.003113046 + 742.353161560 0.013599675 + 314.621145970 0.047298958 + 143.347480440 0.129814877 + 68.673617552 0.265699822 + 34.013554117 0.367231953 + 17.198099621 0.274783563 + 8.583032963 0.079256170 +Se P + 236.582091460 -0.001227165 + 90.576183214 -0.009258463 + 39.086689301 -0.028428728 + 9.308434402 0.212011022 + 4.616992308 0.471175898 +Se P + 2.265347751 1.000000000 +Se P + 1.080000000 1.000000000 +Se P + 0.479393286 1.000000000 +Se P + 0.196199838 1.000000000 +Se P + 0.076256339 1.000000000 +Se P + 0.025418780 1.000000000 +Se D + 539.487001240 0.000667230 + 162.133944350 0.006039933 + 62.661795641 0.030238667 + 27.077272889 0.099267892 + 12.483003929 0.223580363 + 5.886462314 0.335746828 + 2.751913110 0.345548565 +Se D + 1.250076962 1.000000000 +Se D + 0.511728418 1.000000000 +Se D + 0.200000000 1.000000000 +Se F + 0.284000000 1.000000000 +Se F + 0.709700000 1.000000000 +Se G + 0.573000000 1.000000000 +#BASIS SET: (25s,21p,10d,2f,1g) -> [12s,8p,4d,2f,1g] +Br S +10629044.264000000 0.000005932 +1591918.273900000 0.000046119 +362333.984370000 0.000242446 +102643.111410000 0.001023142 +33489.846668000 0.003712198 +12091.247190000 0.011978108 + 4716.190878900 0.034682693 + 1956.159808000 0.089068331 + 853.085958480 0.193301246 + 387.966336660 0.320711450 + 182.851566130 0.329967976 +Br S + 3240.408642100 0.006590519 + 1000.463193500 0.068439610 + 383.373016820 0.344954787 + 166.039296980 0.823155421 +Br S + 87.919906994 1.000000000 +Br S + 35.675840068 1.000000000 +Br S + 17.543657842 1.000000000 +Br S + 8.447366043 1.000000000 +Br S + 3.966618062 1.000000000 +Br S + 1.835681599 1.000000000 +Br S + 0.590847788 1.000000000 +Br S + 0.288632184 1.000000000 +Br S + 0.121533805 1.000000000 +Br S + 0.040511268 1.000000000 +Br P +26566.476579000 0.000062074 + 6290.508856600 0.000551316 + 2043.317841000 0.003168011 + 781.672210070 0.013816597 + 331.510789450 0.048018540 + 151.091986670 0.131620152 + 72.395278166 0.268600522 + 35.869510844 0.368273911 + 18.139906191 0.271086129 + 9.046668894 0.076215339 +Br P + 253.718221460 -0.001372917 + 97.250818058 -0.010393811 + 42.034897960 -0.032204215 + 9.968567355 0.242247701 + 4.939585475 0.535578684 +Br P + 2.438284547 1.000000000 +Br P + 1.180000000 1.000000000 +Br P + 0.510475650 1.000000000 +Br P + 0.212158519 1.000000000 +Br P + 0.083943605 1.000000000 +Br P + 0.027981202 1.000000000 +Br D + 601.444344840 0.000627837 + 180.857186400 0.005720516 + 69.986806340 0.029002522 + 30.324710300 0.096446990 + 14.027909238 0.220658259 + 6.651170208 0.336576424 + 3.135416834 0.348720406 +Br D + 1.439359184 1.000000000 +Br D + 0.593504414 1.000000000 +Br D + 0.230000000 1.000000000 +Br F + 0.340700000 1.000000000 +Br F + 0.825700000 1.000000000 +Br G + 0.649100000 1.000000000 +#BASIS SET: (25s,21p,10d,2f,1g) -> [12s,8p,4d,2f,1g] +Kr S +11713823.007999999 0.000005692 +1755253.397900000 0.000044214 +399717.419240000 0.000232278 +113285.792600000 0.000979737 +36977.205293000 0.003553763 +13355.036580000 0.011468673 + 5210.901298800 0.033241627 + 2162.113702000 0.085620726 + 943.292910230 0.187087669 + 429.207243310 0.314975833 + 202.407208400 0.334061910 +Kr S + 3260.498552100 0.007309151 + 1011.106971600 0.074040355 + 392.443592730 0.354149622 + 173.217021320 0.801882861 +Kr S + 96.619988467 1.000000000 +Kr S + 38.158284867 1.000000000 +Kr S + 18.959517570 1.000000000 +Kr S + 9.250599620 1.000000000 +Kr S + 4.348651762 1.000000000 +Kr S + 2.038032421 1.000000000 +Kr S + 0.691101525 1.000000000 +Kr S + 0.335060651 1.000000000 +Kr S + 0.140744411 1.000000000 +Kr S + 0.046914804 1.000000000 +Kr P +28609.335767000 0.000060526 + 6773.123636400 0.000537863 + 2199.801107900 0.003093536 + 841.502015900 0.013514318 + 356.921102880 0.047090087 + 162.711743510 0.129603704 + 78.004264994 0.266074356 + 38.682579997 0.367758512 + 19.589158685 0.274069035 + 9.799086342 0.078773352 +Kr P + 261.377868690 -0.001639721 + 100.099321460 -0.012034798 + 44.012139363 -0.034891485 + 10.854010739 0.252126506 + 5.435193018 0.574007818 +Kr P + 2.706280554 1.000000000 +Kr P + 1.319563341 1.000000000 +Kr P + 0.580044560 1.000000000 +Kr P + 0.243299763 1.000000000 +Kr P + 0.096823725 1.000000000 +Kr P + 0.032274575 1.000000000 +Kr D + 665.350573860 0.000595887 + 200.179953660 0.005459426 + 77.545085570 0.027980992 + 33.677854345 0.094119166 + 15.624928334 0.218252156 + 7.442786742 0.337399712 + 3.533607353 0.351414189 +Kr D + 1.636372514 1.000000000 +Kr D + 0.678456847 1.000000000 +Kr D + 0.270000000 1.000000000 +Kr F + 0.413000000 1.000000000 +Kr F + 0.955700000 1.000000000 +Kr G + 0.739500000 1.000000000 +#BASIS SET: (9s,9p,5d,1f) -> [8s,6p,4d,1f] +Rb S + 7.474461804 0.269993910 + 6.729618059 -0.426249895 +Rb S + 2.782288344 1.000000000 +Rb S + 0.534945446 1.000000000 +Rb S + 0.225229593 1.000000000 +Rb S + 0.050765580 1.000000000 +Rb S + 0.026940282 1.000000000 +Rb S + 0.013051395 1.000000000 +Rb S + 0.004350465 1.000000000 +Rb P + 5.999896073 0.054568550 + 3.204078471 -0.264477925 + 0.869919799 0.500335060 + 0.441041697 0.752434493 +Rb P + 0.221398982 1.000000000 +Rb P + 0.106790397 1.000000000 +Rb P + 0.033292659 1.000000000 +Rb P + 0.012847004 1.000000000 +Rb P + 0.004282335 1.000000000 +Rb D + 4.653065524 -0.001165339 + 0.449140337 0.155842971 +Rb D + 0.100895772 1.000000000 +Rb D + 0.027432281 1.000000000 +Rb D + 0.009535363 1.000000000 +Rb F + 0.852450000 1.000000000 +#BASIS SET: (9s,9p,5d,1f) -> [8s,6p,4d,1f] +Sr S + 11.000000000 -0.261570310 + 9.900000000 0.364466684 +Sr S + 2.877117821 1.000000000 +Sr S + 0.633649878 1.000000000 +Sr S + 0.285887397 1.000000000 +Sr S + 0.061938541 1.000000000 +Sr S + 0.031237519 1.000000000 +Sr S + 0.016266139 1.000000000 +Sr S + 0.005422046 1.000000000 +Sr P + 7.623349979 0.071548409 + 3.664307544 -0.442322622 + 0.978096482 0.556907827 + 0.778152534 0.634373489 +Sr P + 0.406663168 1.000000000 +Sr P + 0.187254559 1.000000000 +Sr P + 0.056304594 1.000000000 +Sr P + 0.021826702 1.000000000 +Sr P + 0.007275567 1.000000000 +Sr D + 4.300364813 -0.004356775 + 0.848765515 0.131764779 +Sr D + 0.292005623 1.000000000 +Sr D + 0.094733991 1.000000000 +Sr D + 0.030479894 1.000000000 +Sr F + 0.995400000 1.000000000 +#BASIS SET: (9s,9p,7d,3f,1g) -> [8s,6p,4d,3f,1g] +Y S + 12.000000000 -0.274458700 + 10.800000000 0.379954687 +Y S + 3.100737220 1.000000000 +Y S + 0.741554276 1.000000000 +Y S + 0.341767758 1.000000000 +Y S + 0.079428797 1.000000000 +Y S + 0.043308337 1.000000000 +Y S + 0.021593225 1.000000000 +Y S + 0.007197742 1.000000000 +Y P + 8.033613514 0.073041700 + 4.018172348 -0.416104362 + 1.105210589 0.554518973 + 0.832193167 0.623071961 +Y P + 0.447626767 1.000000000 +Y P + 0.205233471 1.000000000 +Y P + 0.055045562 1.000000000 +Y P + 0.022603027 1.000000000 +Y P + 0.007534342 1.000000000 +Y D + 13.755105347 0.002383058 + 3.962990855 -0.025068021 + 1.342744976 0.223489919 + 0.625792481 0.552379298 +Y D + 0.276323640 1.000000000 +Y D + 0.117069878 1.000000000 +Y D + 0.046601501 1.000000000 +Y F + 0.762910000 1.000000000 +Y F + 0.265150000 1.000000000 +Y F + 0.092150000 1.000000000 +Y G + 0.111490000 1.000000000 +#BASIS SET: (9s,9p,7d,3f,1g) -> [8s,6p,4d,3f,1g] +Zr S + 13.000000000 0.302190520 + 11.750000000 -0.411450569 +Zr S + 3.367908503 1.000000000 +Zr S + 0.838132574 1.000000000 +Zr S + 0.390940818 1.000000000 +Zr S + 0.121651040 1.000000000 +Zr S + 0.068995924 1.000000000 +Zr S + 0.028131941 1.000000000 +Zr S + 0.009377314 1.000000000 +Zr P + 8.663996210 0.073773984 + 4.410956615 -0.400227471 + 1.236013387 0.549472336 + 0.874458206 0.619377214 +Zr P + 0.477138876 1.000000000 +Zr P + 0.217648453 1.000000000 +Zr P + 0.057837164 1.000000000 +Zr P + 0.020242457 1.000000000 +Zr P + 0.006747486 1.000000000 +Zr D + 14.106535710 0.002928555 + 5.059747181 -0.019680100 + 1.434049031 0.247639123 + 0.659331291 0.535727350 +Zr D + 0.288949524 1.000000000 +Zr D + 0.121607319 1.000000000 +Zr D + 0.048470078 1.000000000 +Zr F + 1.141710000 1.000000000 +Zr F + 0.392610000 1.000000000 +Zr F + 0.135010000 1.000000000 +Zr G + 0.289890000 1.000000000 +#BASIS SET: (9s,9p,7d,3f,1g) -> [8s,6p,4d,3f,1g] +Nb S + 13.500000000 -0.324106069 + 12.200000000 0.447733338 +Nb S + 3.716927405 1.000000000 +Nb S + 0.906524881 1.000000000 +Nb S + 0.415776061 1.000000000 +Nb S + 0.110425113 1.000000000 +Nb S + 0.062821821 1.000000000 +Nb S + 0.028016290 1.000000000 +Nb S + 0.009338763 1.000000000 +Nb P + 9.309809172 0.073705484 + 4.817868297 -0.382344567 + 1.363283838 0.549878218 + 0.906475262 0.619310358 +Nb P + 0.500895631 1.000000000 +Nb P + 0.227932794 1.000000000 +Nb P + 0.060000000 1.000000000 +Nb P + 0.020600000 1.000000000 +Nb P + 0.006866667 1.000000000 +Nb D + 17.364404474 0.002641353 + 5.368038585 -0.020806370 + 1.658608907 0.245556371 + 0.781214614 0.536514996 +Nb D + 0.348742348 1.000000000 +Nb D + 0.148445405 1.000000000 +Nb D + 0.059334919 1.000000000 +Nb F + 1.536050000 1.000000000 +Nb F + 0.522700000 1.000000000 +Nb F + 0.177870000 1.000000000 +Nb G + 0.468290000 1.000000000 +#BASIS SET: (10s,9p,7d,3f,1g) -> [8s,6p,4d,3f,1g] +Mo S + 15.000000000 0.057082903 + 13.500000000 -0.668247993 + 12.571764111 0.755211462 +Mo S + 4.130434235 1.000000000 +Mo S + 0.964781133 1.000000000 +Mo S + 0.437366490 1.000000000 +Mo S + 0.113186055 1.000000000 +Mo S + 0.057579424 1.000000000 +Mo S + 0.027018151 1.000000000 +Mo S + 0.009006050 1.000000000 +Mo P + 9.108734344 0.101921253 + 5.349547663 -0.384602795 + 1.487019660 0.534571347 + 0.905854738 0.617241171 +Mo P + 0.501412402 1.000000000 +Mo P + 0.232863181 1.000000000 +Mo P + 0.062000000 1.000000000 +Mo P + 0.021000000 1.000000000 +Mo P + 0.007000000 1.000000000 +Mo D + 17.215377137 0.003014748 + 5.849691687 -0.028923836 + 1.823296725 0.253986420 + 0.869702331 0.527256039 +Mo D + 0.394616976 1.000000000 +Mo D + 0.170841412 1.000000000 +Mo D + 0.069272820 1.000000000 +Mo F + 1.946250000 1.000000000 +Mo F + 0.655450000 1.000000000 +Mo F + 0.220740000 1.000000000 +Mo G + 0.646700000 1.000000000 +#BASIS SET: (10s,9p,7d,3f,1g) -> [8s,6p,4d,3f,1g] +Tc S + 15.000000000 -0.313492216 + 13.500000000 0.447936188 + 7.102252512 0.020051787 +Tc S + 4.441599504 1.000000000 +Tc S + 1.066012785 1.000000000 +Tc S + 0.485685597 1.000000000 +Tc S + 0.126549655 1.000000000 +Tc S + 0.066997954 1.000000000 +Tc S + 0.029822105 1.000000000 +Tc S + 0.009940702 1.000000000 +Tc P + 10.298029968 0.083867175 + 5.721379278 -0.362469579 + 1.629606399 0.536494638 + 0.975286232 0.618372125 +Tc P + 0.539976257 1.000000000 +Tc P + 0.251720254 1.000000000 +Tc P + 0.064000000 1.000000000 +Tc P + 0.021500000 1.000000000 +Tc P + 0.007166667 1.000000000 +Tc D + 18.617708386 0.002705678 + 5.836980397 -0.035968646 + 2.092197944 0.213348515 + 1.014811720 0.457139720 +Tc D + 0.461542155 1.000000000 +Tc D + 0.197950710 1.000000000 +Tc D + 0.078619872 1.000000000 +Tc F + 2.372400000 1.000000000 +Tc F + 0.790800000 1.000000000 +Tc F + 0.263600000 1.000000000 +Tc G + 0.825100000 1.000000000 +#BASIS SET: (10s,9p,7d,3f,1g) -> [8s,6p,4d,3f,1g] +Ru S + 15.000000000 0.402057070 + 13.500000000 -0.594171674 + 7.213086853 0.125410329 +Ru S + 4.540590123 1.000000000 +Ru S + 1.190497372 1.000000000 +Ru S + 0.543075316 1.000000000 +Ru S + 0.137005630 1.000000000 +Ru S + 0.073396375 1.000000000 +Ru S + 0.031250715 1.000000000 +Ru S + 0.010416905 1.000000000 +Ru P + 11.388100061 0.055871462 + 6.159100567 -0.258084468 + 1.732043106 0.429242653 + 1.019485740 0.433133530 +Ru P + 0.581314191 1.000000000 +Ru P + 0.272905303 1.000000000 +Ru P + 0.066000000 1.000000000 +Ru P + 0.022000000 1.000000000 +Ru P + 0.007333333 1.000000000 +Ru D + 18.598247778 0.003155686 + 6.788377375 -0.034551060 + 2.247079767 0.217085662 + 1.088419543 0.428341353 +Ru D + 0.497878929 1.000000000 +Ru D + 0.214819683 1.000000000 +Ru D + 0.085666751 1.000000000 +Ru F + 2.824660000 1.000000000 +Ru F + 0.943140000 1.000000000 +Ru F + 0.314910000 1.000000000 +Ru G + 1.009300000 1.000000000 +#BASIS SET: (10s,9p,7d,3f,1g) -> [8s,6p,4d,3f,1g] +Rh S + 15.000000000 0.502580591 + 13.500000000 -0.764332779 + 7.405111610 0.311452907 +Rh S + 4.513169643 1.000000000 +Rh S + 1.323597742 1.000000000 +Rh S + 0.609541445 1.000000000 +Rh S + 0.189071928 1.000000000 +Rh S + 0.089080451 1.000000000 +Rh S + 0.034131568 1.000000000 +Rh S + 0.011377189 1.000000000 +Rh P + 11.839425278 0.059787419 + 6.695365264 -0.247434541 + 1.833361629 0.429870032 + 1.026793177 0.425473133 +Rh P + 0.580717670 1.000000000 +Rh P + 0.279077533 1.000000000 +Rh P + 0.067108955 1.000000000 +Rh P + 0.022101542 1.000000000 +Rh P + 0.007367181 1.000000000 +Rh D + 26.341167176 0.002062316 + 7.870946271 -0.017239329 + 2.598997094 0.172848394 + 1.261343575 0.362821023 +Rh D + 0.575784080 1.000000000 +Rh D + 0.247251749 1.000000000 +Rh D + 0.097531210 1.000000000 +Rh F + 3.273910000 1.000000000 +Rh F + 1.094990000 1.000000000 +Rh F + 0.366230000 1.000000000 +Rh G + 1.193500000 1.000000000 +#BASIS SET: (10s,9p,7d,3f,1g) -> [8s,6p,4d,3f,1g] +Pd S + 15.262399331 0.441457275 + 13.721983176 -0.702930060 + 4.844828627 0.360953901 +Pd S + 8.730932659 1.000000000 +Pd S + 1.435756409 1.000000000 +Pd S + 0.660884337 1.000000000 +Pd S + 0.208972128 1.000000000 +Pd S + 0.091936736 1.000000000 +Pd S + 0.034733480 1.000000000 +Pd S + 0.011577827 1.000000000 +Pd P + 12.585237008 0.060002004 + 7.205810484 -0.240221831 + 1.955870564 0.434249401 + 1.053441862 0.420844361 +Pd P + 0.598093896 1.000000000 +Pd P + 0.303624113 1.000000000 +Pd P + 0.088000000 1.000000000 +Pd P + 0.030000000 1.000000000 +Pd P + 0.010000000 1.000000000 +Pd D + 28.840985892 0.002113147 + 8.458416344 -0.017913195 + 2.864894175 0.171655077 + 1.396648885 0.361492512 +Pd D + 0.639216772 1.000000000 +Pd D + 0.275023198 1.000000000 +Pd D + 0.108299401 1.000000000 +Pd F + 3.720000000 1.000000000 +Pd F + 1.246290000 1.000000000 +Pd F + 0.417540000 1.000000000 +Pd G + 1.377700000 1.000000000 +#BASIS SET: (11s,9p,7d,3f,1g) -> [8s,6p,4d,3f,1g] +Ag S + 256.508983810 0.000732151 + 19.000000000 -0.147069838 + 14.129749737 0.479148818 + 9.484059977 -0.269308017 +Ag S + 5.581268290 1.000000000 +Ag S + 1.476375330 1.000000000 +Ag S + 0.661845843 1.000000000 +Ag S + 0.153821717 1.000000000 +Ag S + 0.079534249 1.000000000 +Ag S + 0.032408625 1.000000000 +Ag S + 0.010802875 1.000000000 +Ag P + 13.350389537 0.062479152 + 7.716330247 -0.243986882 + 2.086453522 0.454397584 + 1.057780573 0.476074853 +Ag P + 0.525644277 1.000000000 +Ag P + 0.236949089 1.000000000 +Ag P + 0.066457980 1.000000000 +Ag P + 0.021864839 1.000000000 +Ag P + 0.007288280 1.000000000 +Ag D + 32.147961274 0.003456468 + 9.032372531 -0.028135297 + 3.167354085 0.269994860 + 1.551938114 0.576667678 +Ag D + 0.713102840 1.000000000 +Ag D + 0.307497416 1.000000000 +Ag D + 0.120943042 1.000000000 +Ag F + 4.163110000 1.000000000 +Ag F + 1.397110000 1.000000000 +Ag F + 0.468860000 1.000000000 +Ag G + 1.561900000 1.000000000 +#BASIS SET: (11s,9p,7d,3f,1g) -> [8s,6p,4d,3f,1g] +Cd S + 269.300162890 0.000626889 + 18.554269093 -0.434566161 + 16.729943183 0.660430724 + 11.768546646 -0.117935133 +Cd S + 6.181660443 1.000000000 +Cd S + 1.577574399 1.000000000 +Cd S + 0.718579812 1.000000000 +Cd S + 0.164331384 1.000000000 +Cd S + 0.076794159 1.000000000 +Cd S + 0.034377200 1.000000000 +Cd S + 0.011459067 1.000000000 +Cd P + 14.107678180 0.070307291 + 8.275004071 -0.264748180 + 2.250733832 0.474948511 + 1.191497024 0.463270208 +Cd P + 0.660412577 1.000000000 +Cd P + 0.338044038 1.000000000 +Cd P + 0.096004038 1.000000000 +Cd P + 0.033681030 1.000000000 +Cd P + 0.011227010 1.000000000 +Cd D + 35.689192548 0.004445591 + 9.340797161 -0.039185352 + 3.592265914 0.312359721 + 1.798067698 0.711637396 +Cd D + 0.848300578 1.000000000 +Cd D + 0.378464928 1.000000000 +Cd D + 0.154201016 1.000000000 +Cd F + 4.768990000 1.000000000 +Cd F + 1.598130000 1.000000000 +Cd F + 0.535550000 1.000000000 +Cd G + 1.789600000 1.000000000 +#BASIS SET: (18s,15p,11d,4f,1g) -> [8s,7p,4d,4f,1g] +In S + 8931.840000000 0.000019000 + 1352.220000000 0.000131000 + 303.393000000 0.000478000 + 45.122900000 0.011708000 + 28.182200000 -0.087330000 + 17.604800000 0.259577000 + 6.940580000 -0.628471000 + 4.333770000 -0.158718000 + 1.986840000 0.674404000 +In S + 20.245544208 0.029650296 + 11.072298416 -0.147453727 + 2.492923892 0.532320620 +In S + 1.043867241 1.000000000 +In S + 0.532444842 1.000000000 +In S + 0.212113074 1.000000000 +In S + 0.095475197 1.000000000 +In S + 0.042357645 1.000000000 +In S + 0.014119215 1.000000000 +In P + 129.233000000 0.000279000 + 29.628400000 -0.006171000 + 18.521100000 0.046912000 + 8.285360000 -0.239904000 + 2.499390000 0.429811000 + 1.322160000 0.486101000 + 0.688707000 0.222037000 +In P + 13.248633034 -0.018203005 + 3.024016126 0.314769395 + 1.080544838 0.719196481 +In P + 0.333535815 1.000000000 +In P + 0.154037604 1.000000000 +In P + 0.065770425 1.000000000 +In P + 0.027642180 1.000000000 +In P + 0.009214060 1.000000000 +In D + 131.811318200 0.000222815 + 37.030875816 0.001933131 + 11.378665218 -0.017870304 + 6.448821209 0.022953424 + 3.487875222 0.175367478 + 1.991233757 0.292888306 + 1.130661021 0.310189609 + 0.630748429 0.242476516 +In D + 0.338564639 1.000000000 +In D + 0.170261988 1.000000000 +In D + 0.069200000 1.000000000 +In F + 0.392100000 1.000000000 +In F + 0.156000000 1.000000000 +In F + 1.398320000 1.000000000 +In F + 4.194960000 1.000000000 +In G + 0.341900000 1.000000000 +#BASIS SET: (18s,15p,11d,4f,1g) -> [8s,7p,4d,4f,1g] +Sn S +11606.900000000 0.000029000 + 1754.800000000 0.000206000 + 397.178000000 0.000807000 + 90.299000000 0.002471000 + 31.489000000 -0.040025000 + 19.668500000 0.163152000 + 7.067590000 -0.556983000 + 4.414900000 -0.169932000 + 2.163560000 0.651028000 +Sn S + 20.197961274 0.022393937 + 10.880108426 -0.143307648 + 2.774538703 0.532785271 +Sn S + 1.144097774 1.000000000 +Sn S + 0.585500563 1.000000000 +Sn S + 0.253170898 1.000000000 +Sn S + 0.115994616 1.000000000 +Sn S + 0.052233584 1.000000000 +Sn S + 0.017411195 1.000000000 +Sn P + 195.495000000 0.000258000 + 18.256300000 0.044341000 + 11.409400000 -0.109142000 + 6.905670000 -0.138606000 + 2.982060000 0.343743000 + 1.608430000 0.518271000 + 0.831767000 0.278706000 +Sn P + 13.304065745 -0.020694775 + 3.419350362 0.336545930 + 1.238289957 0.713977571 +Sn P + 0.392653003 1.000000000 +Sn P + 0.193130597 1.000000000 +Sn P + 0.086443519 1.000000000 +Sn P + 0.037350685 1.000000000 +Sn P + 0.012450228 1.000000000 +Sn D + 143.821341990 0.000261656 + 41.039940764 0.002156212 + 11.508999207 -0.024771287 + 8.431261282 0.029022163 + 4.018000135 0.161713446 + 2.312202184 0.292135216 + 1.316856251 0.322410373 + 0.737291267 0.246294330 +Sn D + 0.401094728 1.000000000 +Sn D + 0.205933545 1.000000000 +Sn D + 0.086600000 1.000000000 +Sn F + 0.431500000 1.000000000 +Sn F + 0.177200000 1.000000000 +Sn F + 1.591540000 1.000000000 +Sn F + 4.798889393 1.000000000 +Sn G + 0.377400000 1.000000000 +#BASIS SET: (18s,15p,11d,4f,1g) -> [8s,7p,4d,4f,1g] +Sb S +12339.316555000 0.000038545 + 1854.704327100 0.000277022 + 418.444417720 0.001116192 + 96.965111109 0.002882806 + 28.537960267 -0.060556405 + 17.862907144 0.279888353 + 8.454175481 -0.547484794 + 5.281398131 -0.303362897 + 2.319461863 0.680932787 +Sb S + 25.336266601 0.022414355 + 12.477043309 -0.147378118 + 3.072314274 0.532784688 +Sb S + 1.216751208 1.000000000 +Sb S + 0.601747747 1.000000000 +Sb S + 0.283239364 1.000000000 +Sb S + 0.132217657 1.000000000 +Sb S + 0.060986719 1.000000000 +Sb S + 0.020328906 1.000000000 +Sb P + 162.893000000 0.000375000 + 30.399600000 -0.004798000 + 19.000400000 0.054731000 + 9.322560000 -0.255284000 + 3.016680000 0.345377000 + 1.862190000 0.404833000 + 1.103310000 0.325922000 +Sb P + 12.665326113 -0.020694789 + 3.347344288 0.268784110 + 1.172215897 0.725905240 +Sb P + 0.588867455 1.000000000 +Sb P + 0.250142496 1.000000000 +Sb P + 0.111201611 1.000000000 +Sb P + 0.048206685 1.000000000 +Sb P + 0.016068895 1.000000000 +Sb D + 142.617900510 0.000346917 + 40.920334292 0.002741758 + 10.854520545 -0.033847404 + 8.392645772 0.042753986 + 4.180687802 0.165450994 + 2.534647412 0.268219797 + 1.517545555 0.314820773 + 0.867996260 0.254859137 +Sb D + 0.473230707 1.000000000 +Sb D + 0.241117632 1.000000000 +Sb D + 0.100800000 1.000000000 +Sb F + 0.484900000 1.000000000 +Sb F + 0.204900000 1.000000000 +Sb F + 1.788060000 1.000000000 +Sb F + 5.626558136 1.000000000 +Sb G + 0.423400000 1.000000000 +#BASIS SET: (18s,15p,11d,4f,1g) -> [8s,7p,4d,4f,1g] +Te S +15746.300000000 0.000054000 + 2369.250000000 0.000398000 + 535.860000000 0.001662000 + 141.885000000 0.003636000 + 27.819700000 -0.058427000 + 17.387900000 0.366520000 + 10.865600000 -0.397589000 + 6.568850000 -0.519175000 + 2.401390000 0.687652000 +Te S + 29.383253023 0.030079778 + 15.946408003 -0.136316309 + 3.667990263 0.534675740 +Te S + 1.286544158 1.000000000 +Te S + 0.635335947 1.000000000 +Te S + 0.298077862 1.000000000 +Te S + 0.140612487 1.000000000 +Te S + 0.065660656 1.000000000 +Te S + 0.021886885 1.000000000 +Te P + 750.222000000 0.000052000 + 163.961000000 0.000410000 + 16.922700000 0.083387000 + 10.575500000 -0.268212000 + 5.704620000 -0.022932000 + 2.980220000 0.495548000 + 1.519700000 0.514522000 +Te P + 13.925457258 -0.021336842 + 4.232376665 0.224339616 + 1.454763073 0.731985282 +Te P + 0.755287837 1.000000000 +Te P + 0.318294512 1.000000000 +Te P + 0.137218309 1.000000000 +Te P + 0.057099171 1.000000000 +Te P + 0.019033057 1.000000000 +Te D + 146.307271190 0.000438160 + 42.243859354 0.003355931 + 9.915537775 -0.111571868 + 8.994964361 0.132695696 + 4.137662843 0.215740448 + 2.365933943 0.325836795 + 1.373614186 0.306859181 + 0.798463792 0.194452412 +Te D + 0.456851754 1.000000000 +Te D + 0.250227480 1.000000000 +Te D + 0.115600000 1.000000000 +Te F + 0.518400000 1.000000000 +Te F + 0.213500000 1.000000000 +Te F + 1.934780000 1.000000000 +Te F + 5.804340000 1.000000000 +Te G + 0.429400000 1.000000000 +#BASIS SET: (18s,15p,11d,4f,1g) -> [8s,7p,4d,4f,1g] +I S +16788.400000000 0.000041000 + 2526.640000000 0.000303000 + 571.984000000 0.001247000 + 150.434000000 0.002659000 + 29.540500000 -0.053190000 + 18.457100000 0.340096000 + 11.528600000 -0.352355000 + 7.082890000 -0.541385000 + 2.504050000 0.715749000 +I S + 25.058617933 0.040897754 + 15.621979372 -0.142696682 + 3.353632516 0.529163193 +I S + 1.354014478 1.000000000 +I S + 0.674304727 1.000000000 +I S + 0.327271369 1.000000000 +I S + 0.157493641 1.000000000 +I S + 0.074377728 1.000000000 +I S + 0.024792576 1.000000000 +I P + 656.274000000 0.000091000 + 149.232000000 0.000613000 + 19.015300000 0.059923000 + 10.737800000 -0.249258000 + 6.442080000 -0.004375000 + 3.092030000 0.513999000 + 1.578740000 0.507213000 +I P + 15.660511893 -0.022143804 + 4.925066981 0.235180644 + 1.669231998 0.731539255 +I P + 0.778178982 1.000000000 +I P + 0.356088437 1.000000000 +I P + 0.154932426 1.000000000 +I P + 0.064666212 1.000000000 +I P + 0.021555404 1.000000000 +I D + 318.224077760 0.000109517 + 95.810227352 0.000919191 + 35.322295259 0.004791694 + 13.107447819 -0.016280460 + 6.294915299 0.090889609 + 3.682610120 0.274835438 + 2.085895065 0.360679016 + 1.164434234 0.283840022 +I D + 0.631806131 1.000000000 +I D + 0.322150847 1.000000000 +I D + 0.134900000 1.000000000 +I F + 0.587800000 1.000000000 +I F + 0.250000000 1.000000000 +I F + 2.178000000 1.000000000 +I F + 6.425361360 1.000000000 +I G + 0.473900000 1.000000000 +#BASIS SET: (18s,15p,11d,4f,1g) -> [8s,7p,4d,4f,1g] +Xe S +18774.300000000 0.000068000 + 2824.810000000 0.000501000 + 640.088000000 0.002097000 + 172.616000000 0.004493000 + 29.516900000 -0.047151000 + 18.444800000 0.374033000 + 11.523800000 -0.512826000 + 6.618900000 -0.478624000 + 2.995520000 0.596471000 +Xe S + 27.052171835 0.111896120 + 20.940622415 -0.240554227 + 6.002459107 0.514520762 +Xe S + 1.653258654 1.000000000 +Xe S + 0.875538893 1.000000000 +Xe S + 0.410336167 1.000000000 +Xe S + 0.194935858 1.000000000 +Xe S + 0.090171093 1.000000000 +Xe S + 0.030057031 1.000000000 +Xe P + 613.331000000 0.000138000 + 141.710000000 0.000853000 + 20.310600000 0.055024000 + 11.033100000 -0.252988000 + 6.895130000 0.009746000 + 3.241660000 0.526797000 + 1.665350000 0.501832000 +Xe P + 18.388908413 -0.024514446 + 6.113904543 0.252656697 + 1.872981569 0.729383290 +Xe P + 0.820046660 1.000000000 +Xe P + 0.395526483 1.000000000 +Xe P + 0.174455098 1.000000000 +Xe P + 0.073389993 1.000000000 +Xe P + 0.024463331 1.000000000 +Xe D + 315.661068650 0.000142356 + 95.553873651 0.001170788 + 35.451236301 0.005878316 + 13.153211283 -0.016764226 + 6.384732956 0.115584216 + 3.696816641 0.303759197 + 2.097607036 0.360377268 + 1.195124662 0.248134344 +Xe D + 0.684317253 1.000000000 +Xe D + 0.377104802 1.000000000 +Xe D + 0.167600000 1.000000000 +Xe F + 0.661900000 1.000000000 +Xe F + 0.297900000 1.000000000 +Xe F + 2.432300000 1.000000000 +Xe F + 7.207739179 1.000000000 +Xe G + 0.527800000 1.000000000 +#BASIS SET: (9s,8p,5d,1f) -> [7s,6p,4d,1f] +Cs S + 5.868482952 0.129066318 + 4.374103886 -0.343804462 + 1.795120147 0.699373466 +Cs S + 0.378169411 1.000000000 +Cs S + 0.166246931 1.000000000 +Cs S + 0.027763176 1.000000000 +Cs S + 0.016113006 1.000000000 +Cs S + 0.010996109 1.000000000 +Cs S + 0.003665370 1.000000000 +Cs P + 4.274977572 0.045595317 + 1.963931624 -0.250311257 + 0.476663224 0.556601144 +Cs P + 0.217367188 1.000000000 +Cs P + 0.097276294 1.000000000 +Cs P + 0.026770518 1.000000000 +Cs P + 0.010845412 1.000000000 +Cs P + 0.003615137 1.000000000 +Cs D + 2.009104434 -0.003445318 + 0.357783515 0.226865960 +Cs D + 0.110705683 1.000000000 +Cs D + 0.033216215 1.000000000 +Cs D + 0.011409381 1.000000000 +Cs F + 0.587770000 1.000000000 +#BASIS SET: (9s,9p,5d,1f) -> [8s,6p,3d,1f] +Ba S + 5.700000000 1.329298200 + 5.204361247 -1.736749713 +Ba S + 2.147543728 1.000000000 +Ba S + 0.410336605 1.000000000 +Ba S + 0.183935328 1.000000000 +Ba S + 0.072521217 1.000000000 +Ba S + 0.034526335 1.000000000 +Ba S + 0.016157892 1.000000000 +Ba S + 0.005385964 1.000000000 +Ba P + 5.600000000 0.513850260 + 5.110487927 -0.705292389 + 2.500654480 0.428223298 + 0.519479953 -0.571259845 +Ba P + 0.245369948 1.000000000 +Ba P + 0.112560567 1.000000000 +Ba P + 0.034917622 1.000000000 +Ba P + 0.016320066 1.000000000 +Ba P + 0.005440022 1.000000000 +Ba D + 2.700000000 0.143720698 + 2.346074088 -0.195653473 + 0.395535426 0.299630586 +Ba D + 0.129679359 1.000000000 +Ba D + 0.040463067 1.000000000 +Ba F + 0.657600000 1.000000000 +#BASIS SET: (10s,9p,6d,3f,1g) -> [8s,6p,4d,3f,1g] +La S + 26.077272000 0.002319868 + 5.712783800 -0.297877196 + 4.405784800 0.700227225 +La S + 2.131532583 1.000000000 +La S + 0.493858090 1.000000000 +La S + 0.235956879 1.000000000 +La S + 0.063593490 1.000000000 +La S + 0.031545395 1.000000000 +La S + 0.015777655 1.000000000 +La S + 0.005259218 1.000000000 +La P + 6.000000000 -0.011397961 + 3.680819162 0.146750385 + 2.326546208 -0.355818192 + 0.643426296 0.458349552 +La P + 0.335842820 1.000000000 +La P + 0.165190519 1.000000000 +La P + 0.056715972 1.000000000 +La P + 0.022100825 1.000000000 +La P + 0.007366942 1.000000000 +La D + 1.200000000 -0.358034824 + 1.023952440 0.404837341 + 0.375084903 0.376496398 +La D + 0.171619402 1.000000000 +La D + 0.078780423 1.000000000 +La D + 0.035000048 1.000000000 +La F + 0.655800000 1.000000000 +La F + 0.256830000 1.000000000 +La F + 0.100580000 1.000000000 +La G + 0.179070000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,3g) -> [12s,10p,6d,5f,2g] +Ce S +171849.790260000 0.000001391 +25914.633177000 0.000012503 + 6052.288902000 0.000046946 + 1677.929593700 0.000268108 + 558.238070600 0.000345477 + 164.614727510 0.002343801 +Ce S + 35.766725375 1.000000000 +Ce S + 24.718526220 1.000000000 +Ce S + 12.178336487 1.000000000 +Ce S + 2.972444476 1.000000000 +Ce S + 1.537297088 1.000000000 +Ce S + 0.665969067 1.000000000 +Ce S + 0.302075863 1.000000000 +Ce S + 0.075509807 1.000000000 +Ce S + 0.039293302 1.000000000 +Ce S + 0.016476593 1.000000000 +Ce S + 0.005492198 1.000000000 +Ce P + 3785.960000000 0.000005399 + 1037.031200000 0.000066079 + 362.051060000 0.000169964 + 126.430250000 0.001184158 + 31.945337000 -0.072085139 + 27.731995000 0.145541760 + 12.868416000 -0.343936650 + 7.442464400 0.844328300 + 3.775814900 0.604854470 +Ce P + 20.117639504 0.087252949 + 11.746760565 -0.275401808 +Ce P + 7.441451934 1.000000000 +Ce P + 1.946656045 1.000000000 +Ce P + 0.897609423 1.000000000 +Ce P + 0.431158795 1.000000000 +Ce P + 0.196448925 1.000000000 +Ce P + 0.067000000 1.000000000 +Ce P + 0.030000000 1.000000000 +Ce P + 0.010000000 1.000000000 +Ce D + 583.494899810 0.000051399 + 172.652732190 0.000341438 + 81.034651617 0.001287385 + 25.794016903 0.032703213 + 19.282413975 -0.067258421 + 5.868253329 0.318176030 +Ce D + 2.955312268 1.000000000 +Ce D + 1.421877728 1.000000000 +Ce D + 0.598706820 1.000000000 +Ce D + 0.226593525 1.000000000 +Ce D + 0.077067181 1.000000000 +Ce F + 147.709558200 0.002210904 + 51.341399859 0.029734959 + 22.778149203 0.133847607 + 11.017851441 0.298443104 + 5.637233793 0.498481845 + 2.961989133 0.625044019 +Ce F + 1.505995908 1.000000000 +Ce F + 0.716137460 1.000000000 +Ce F + 0.326588769 1.000000000 +Ce F + 0.135557389 1.000000000 +Ce G + 9.203420000 0.039630000 + 1.789720000 0.386040000 +Ce G + 0.371100000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,3g) -> [12s,9p,6d,5f,2g] +Pr S +171878.360050000 0.000002407 +25919.313047000 0.000021018 + 6043.046395300 0.000082006 + 1686.377156500 0.000433582 + 557.081787610 0.000687552 + 173.269617660 0.002819317 +Pr S + 37.508684318 1.000000000 +Pr S + 25.608333779 1.000000000 +Pr S + 12.761542401 1.000000000 +Pr S + 3.151371115 1.000000000 +Pr S + 1.638068878 1.000000000 +Pr S + 0.694249912 1.000000000 +Pr S + 0.313930188 1.000000000 +Pr S + 0.075158843 1.000000000 +Pr S + 0.039097150 1.000000000 +Pr S + 0.015986384 1.000000000 +Pr S + 0.005328795 1.000000000 +Pr P + 3786.244901900 0.000009895 + 1037.625996100 0.000092070 + 361.553340120 0.000296768 + 127.206481180 0.001659708 + 32.715092081 -0.050272562 + 28.054310656 0.117913491 + 13.070424120 -0.340119649 + 7.443125480 0.120949019 + 3.784942310 0.624529368 +Pr P + 24.161348285 0.064603471 + 11.607939226 -0.259192647 + 7.626500576 -0.081695616 +Pr P + 1.944946060 1.000000000 +Pr P + 0.897133012 1.000000000 +Pr P + 0.428767098 1.000000000 +Pr P + 0.196204660 1.000000000 +Pr P + 0.067000000 1.000000000 +Pr P + 0.030000000 1.000000000 +Pr P + 0.010000000 1.000000000 +Pr D + 604.976458370 0.000057616 + 176.127186980 0.000663599 + 78.533828265 0.000969533 + 41.783872577 0.007190569 + 14.529398706 -0.043547822 + 6.788774848 0.272641440 +Pr D + 3.367412254 1.000000000 +Pr D + 1.595462120 1.000000000 +Pr D + 0.672745227 1.000000000 +Pr D + 0.248082323 1.000000000 +Pr D + 0.082279537 1.000000000 +Pr F + 157.607132520 0.002159708 + 58.754840634 0.023389528 + 27.220518451 0.113122568 + 13.336409575 0.278070913 + 6.689124854 0.508397263 + 3.369876931 0.675510670 +Pr F + 1.694526981 1.000000000 +Pr F + 0.837286867 1.000000000 +Pr F + 0.398215240 1.000000000 +Pr F + 0.171748539 1.000000000 +Pr G + 10.214060000 0.049090000 + 2.118860000 0.420100000 +Pr G + 0.409530000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,3g) -> [12s,9p,6d,5f,2g] +Nd S +171860.722140000 0.000004620 +25925.918010000 0.000038356 + 6016.098565400 0.000163580 + 1702.878486100 0.000755863 + 555.819914960 0.001440511 + 185.456712420 0.003874897 +Nd S + 40.387764875 1.000000000 +Nd S + 26.419475488 1.000000000 +Nd S + 13.166099155 1.000000000 +Nd S + 3.444271698 1.000000000 +Nd S + 1.859311358 1.000000000 +Nd S + 0.737340493 1.000000000 +Nd S + 0.335166028 1.000000000 +Nd S + 0.076102074 1.000000000 +Nd S + 0.037665453 1.000000000 +Nd S + 0.015403095 1.000000000 +Nd S + 0.005134365 1.000000000 +Nd P + 3786.148702400 0.000016264 + 1039.432234900 0.000133345 + 360.784754540 0.000491942 + 128.053331990 0.002366240 + 33.613552007 -0.028586150 + 28.430203981 0.088757883 + 13.207452530 -0.331640863 + 7.449441340 0.162564218 + 3.796519366 0.630554225 +Nd P + 27.205211663 0.051615933 + 11.989542852 -0.232554513 + 7.458017576 -0.101471807 +Nd P + 1.945268930 1.000000000 +Nd P + 0.896846587 1.000000000 +Nd P + 0.420755947 1.000000000 +Nd P + 0.189401450 1.000000000 +Nd P + 0.067000000 1.000000000 +Nd P + 0.030000000 1.000000000 +Nd P + 0.010000000 1.000000000 +Nd D + 599.719624590 0.000087289 + 186.492010470 0.000816186 + 78.459243396 0.001607993 + 45.079408882 0.008129481 + 12.096127425 -0.051505339 + 7.261487649 0.301339378 +Nd D + 3.503024991 1.000000000 +Nd D + 1.677441378 1.000000000 +Nd D + 0.746675409 1.000000000 +Nd D + 0.234038965 1.000000000 +Nd D + 0.077755688 1.000000000 +Nd F + 157.129181240 0.002637535 + 58.663875986 0.026948128 + 27.234218522 0.129486289 + 13.305862464 0.307007409 + 6.726879959 0.530602056 + 3.379792763 0.699779317 +Nd F + 1.677005682 1.000000000 +Nd F + 0.836137103 1.000000000 +Nd F + 0.405374237 1.000000000 +Nd F + 0.171305859 1.000000000 +Nd G + 10.762250000 0.068980000 + 2.295570000 0.525920000 +Nd G + 0.431220000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,3g) -> [12s,9p,6d,5f,2g] +Pm S +171857.151030000 0.000009303 +25926.773825000 0.000072493 + 6014.550263700 0.000340795 + 1704.297716900 0.001393866 + 553.622695750 0.003143210 + 186.360654410 0.005953874 +Pm S + 40.979326743 1.000000000 +Pm S + 26.943620151 1.000000000 +Pm S + 13.920657033 1.000000000 +Pm S + 3.512505809 1.000000000 +Pm S + 1.857781556 1.000000000 +Pm S + 0.739778006 1.000000000 +Pm S + 0.334865722 1.000000000 +Pm S + 0.076278739 1.000000000 +Pm S + 0.037612602 1.000000000 +Pm S + 0.015384156 1.000000000 +Pm S + 0.005128052 1.000000000 +Pm P + 3785.836598600 0.000018818 + 1040.622999300 0.000058349 + 359.725333340 0.000531979 + 129.497429940 0.001068277 + 33.998828377 0.005530005 + 28.652862979 0.015120864 + 13.632478963 -0.145814519 + 7.471537588 0.117487772 + 3.811701564 0.369906830 +Pm P + 27.458309393 0.053291266 + 12.656919738 -0.228324540 + 7.477068910 -0.071401072 +Pm P + 1.940089182 1.000000000 +Pm P + 0.897625772 1.000000000 +Pm P + 0.419059601 1.000000000 +Pm P + 0.188232181 1.000000000 +Pm P + 0.067000000 1.000000000 +Pm P + 0.030000000 1.000000000 +Pm P + 0.010000000 1.000000000 +Pm D + 595.740089250 0.000111958 + 193.096964650 0.001097004 + 80.046899000 0.003107967 + 41.801970074 0.011902527 + 9.284122204 -0.000048295 + 6.561879551 0.353130222 +Pm D + 3.176795216 1.000000000 +Pm D + 1.478769365 1.000000000 +Pm D + 0.595780369 1.000000000 +Pm D + 0.222080734 1.000000000 +Pm D + 0.075915004 1.000000000 +Pm F + 157.813454120 0.003155723 + 58.276131007 0.033249267 + 27.355505927 0.143530767 + 13.394670219 0.336319853 + 6.768275598 0.554124555 + 3.364199172 0.734926224 +Pm F + 1.678079461 1.000000000 +Pm F + 0.838255788 1.000000000 +Pm F + 0.407655420 1.000000000 +Pm F + 0.175427174 1.000000000 +Pm G + 11.272420000 0.068120000 + 2.474940000 0.457440000 +Pm G + 0.451870000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,3g) -> [12s,10p,6d,5f,2g] +Sm S +171856.233940000 0.000031669 +25929.375079000 0.000244682 + 6012.444816100 0.001183936 + 1706.681434000 0.004580982 + 551.879562350 0.011371307 + 187.305288560 0.016513945 +Sm S + 41.322643391 1.000000000 +Sm S + 27.203168827 1.000000000 +Sm S + 14.476914762 1.000000000 +Sm S + 3.598410574 1.000000000 +Sm S + 1.852938123 1.000000000 +Sm S + 0.744325583 1.000000000 +Sm S + 0.334617667 1.000000000 +Sm S + 0.076305944 1.000000000 +Sm S + 0.037600575 1.000000000 +Sm S + 0.015383903 1.000000000 +Sm S + 0.005127968 1.000000000 +Sm P + 3786.560989400 0.000040132 + 1041.955333400 0.000182558 + 359.245638560 0.001214912 + 130.342746530 0.003108866 + 34.579509652 0.023134181 + 28.758371513 0.024685574 + 13.753270553 -0.308443362 + 7.484540206 0.283595219 + 3.794556886 0.647839347 +Sm P + 29.129411520 0.053315473 + 13.169109456 -0.243668851 +Sm P + 8.025657861 1.000000000 +Sm P + 1.919764836 1.000000000 +Sm P + 0.893581225 1.000000000 +Sm P + 0.412789296 1.000000000 +Sm P + 0.183027231 1.000000000 +Sm P + 0.067000000 1.000000000 +Sm P + 0.030000000 1.000000000 +Sm P + 0.010000000 1.000000000 +Sm D + 595.900457130 0.000166490 + 194.020464590 0.001280130 + 82.125867945 0.005129116 + 36.941432471 0.018076914 + 9.351164146 0.080582146 + 5.991472567 0.342697883 +Sm D + 3.084764629 1.000000000 +Sm D + 1.475752339 1.000000000 +Sm D + 0.619451978 1.000000000 +Sm D + 0.220502378 1.000000000 +Sm D + 0.075903176 1.000000000 +Sm F + 158.133480000 0.003362508 + 58.144649000 0.034332441 + 27.363077000 0.142043820 + 13.558383000 0.318066560 + 6.721452600 0.534357260 + 3.344443000 0.625507420 +Sm F + 1.683555478 1.000000000 +Sm F + 0.839868063 1.000000000 +Sm F + 0.404523369 1.000000000 +Sm F + 0.175202692 1.000000000 +Sm G + 11.581390000 0.083960000 + 2.585680000 0.498690000 +Sm G + 0.463770000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,3g) -> [12s,9p,6d,5f,2g] +Eu S +171703.526970000 0.000031845 +25966.105557000 0.000245660 + 5930.249762800 0.001214601 + 1719.568854400 0.004340077 + 565.003991300 0.010960518 + 191.291773710 0.015151811 +Eu S + 43.504035703 1.000000000 +Eu S + 29.057542821 1.000000000 +Eu S + 15.074759069 1.000000000 +Eu S + 3.790297284 1.000000000 +Eu S + 1.953509985 1.000000000 +Eu S + 0.771156225 1.000000000 +Eu S + 0.344864104 1.000000000 +Eu S + 0.077328980 1.000000000 +Eu S + 0.037255496 1.000000000 +Eu S + 0.015015258 1.000000000 +Eu S + 0.005005086 1.000000000 +Eu P + 3785.762208000 0.000047711 + 1043.223889100 0.000333133 + 359.669939320 0.001437235 + 130.236900260 0.005476812 + 34.669966058 0.023150755 + 28.890692197 0.024615513 + 13.798614535 -0.308187621 + 7.540923626 0.286884137 + 3.768803807 0.648677530 +Eu P + 28.234617606 0.051763277 + 12.907975318 -0.235994286 + 7.532860419 -0.030237997 +Eu P + 1.897253534 1.000000000 +Eu P + 0.881520661 1.000000000 +Eu P + 0.409878474 1.000000000 +Eu P + 0.180769939 1.000000000 +Eu P + 0.067000000 1.000000000 +Eu P + 0.030000000 1.000000000 +Eu P + 0.010000000 1.000000000 +Eu D + 599.474323830 0.000194213 + 202.269973540 0.001464648 + 80.126285434 0.006958031 + 35.424187234 0.021360363 + 9.485300782 0.116401002 + 5.910720331 0.340005575 +Eu D + 3.149995112 1.000000000 +Eu D + 1.520828236 1.000000000 +Eu D + 0.612402880 1.000000000 +Eu D + 0.226581693 1.000000000 +Eu D + 0.076230866 1.000000000 +Eu F + 158.747024990 0.003807482 + 58.145752582 0.038456526 + 27.246907819 0.156177513 + 13.541560933 0.335994805 + 6.717607766 0.554055431 + 3.319394343 0.625080213 +Eu F + 1.679064703 1.000000000 +Eu F + 0.845280809 1.000000000 +Eu F + 0.406241517 1.000000000 +Eu F + 0.176758975 1.000000000 +Eu G + 11.831450000 0.125580000 + 2.680670000 0.667090000 +Eu G + 0.475160000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,3g) -> [12s,9p,6d,5f,2g] +Gd S +171712.825100000 0.000044815 +25910.932888000 0.000342206 + 5959.033282600 0.001688510 + 1703.598096300 0.006158506 + 561.543085350 0.014480494 + 196.423179510 0.019350879 +Gd S + 44.755001380 1.000000000 +Gd S + 30.152999875 1.000000000 +Gd S + 16.005582884 1.000000000 +Gd S + 3.902419356 1.000000000 +Gd S + 1.966280117 1.000000000 +Gd S + 0.784913340 1.000000000 +Gd S + 0.350631770 1.000000000 +Gd S + 0.077533598 1.000000000 +Gd S + 0.037070769 1.000000000 +Gd S + 0.014978912 1.000000000 +Gd S + 0.004992971 1.000000000 +Gd P + 3786.646654600 0.000069156 + 1039.265827200 0.000409600 + 367.631391250 0.001973070 + 129.466003110 0.007052595 + 35.570767004 0.034064098 + 28.900601077 0.009091632 + 13.808878459 -0.297948062 + 7.562457250 0.317558258 + 3.749483219 0.650335841 +Gd P + 27.781089000 0.046604913 + 12.485307000 -0.247731130 + 7.717281400 0.000410424 +Gd P + 1.851711534 1.000000000 +Gd P + 0.880999195 1.000000000 +Gd P + 0.406526745 1.000000000 +Gd P + 0.176509164 1.000000000 +Gd P + 0.067000000 1.000000000 +Gd P + 0.030000000 1.000000000 +Gd P + 0.010000000 1.000000000 +Gd D + 628.776952710 0.000248613 + 204.626862100 0.001827739 + 83.313078183 0.008660094 + 35.555435698 0.029111198 + 12.005237375 0.079149835 + 6.444629191 0.376215361 +Gd D + 3.260866227 1.000000000 +Gd D + 1.566027387 1.000000000 +Gd D + 0.644701225 1.000000000 +Gd D + 0.240048949 1.000000000 +Gd D + 0.081180081 1.000000000 +Gd F + 163.882440000 0.003994365 + 59.712183000 0.040708872 + 27.508193000 0.173102550 + 13.135306000 0.379116610 + 6.293165700 0.594747030 + 2.927457500 0.675092200 +Gd F + 1.350017500 1.000000000 +Gd F + 1.066633100 1.000000000 +Gd F + 0.522059890 1.000000000 +Gd F + 0.208325990 1.000000000 +Gd G + 12.060950000 0.121250000 + 2.740450000 0.609180000 +Gd G + 0.475700000 1.000000000 +#BASIS SET: (18s,19p,11d,10f,3g) -> [12s,9p,6d,5f,2g] +Tb S +586481.525050000 0.000011499 +82154.792621000 0.000097353 +17791.430914000 0.000537043 + 4870.582290300 0.002217093 + 1546.697883300 0.007224249 + 540.755878880 0.016068309 + 194.644096580 0.019534564 +Tb S + 47.034541884 1.000000000 +Tb S + 29.928204424 1.000000000 +Tb S + 16.064893296 1.000000000 +Tb S + 3.982107398 1.000000000 +Tb S + 2.043573440 1.000000000 +Tb S + 0.764651225 1.000000000 +Tb S + 0.339439592 1.000000000 +Tb S + 0.070076672 1.000000000 +Tb S + 0.027881017 1.000000000 +Tb S + 0.011248635 1.000000000 +Tb S + 0.003749545 1.000000000 +Tb P + 3994.028775400 0.000086275 + 942.803079240 0.000634917 + 299.983955690 0.003502635 + 108.941018970 0.007679058 + 35.988395264 0.050643889 + 23.517283490 -0.038363736 + 13.796557366 -0.238200111 + 7.011948987 0.385584675 + 3.785063736 0.561069860 +Tb P + 23.550240785 0.043123946 + 14.227628751 -0.133455424 + 6.848962870 -0.019775979 +Tb P + 1.983025060 1.000000000 +Tb P + 0.940934194 1.000000000 +Tb P + 0.446728791 1.000000000 +Tb P + 0.203961762 1.000000000 +Tb P + 0.066189403 1.000000000 +Tb P + 0.029895159 1.000000000 +Tb P + 0.009965053 1.000000000 +Tb D + 638.253873810 0.000307717 + 205.512314160 0.002544708 + 78.755917987 0.013070282 + 33.270244698 0.040139648 + 12.418361832 0.098889488 + 6.401285928 0.382833533 +Tb D + 3.230927834 1.000000000 +Tb D + 1.539450834 1.000000000 +Tb D + 0.615864443 1.000000000 +Tb D + 0.223555570 1.000000000 +Tb D + 0.074250696 1.000000000 +Tb F + 166.097079550 0.004177282 + 59.992885657 0.041645838 + 27.843448956 0.170982033 + 13.056814540 0.385527182 + 5.965416993 0.591185924 + 2.728472739 0.581395160 +Tb F + 1.468557902 1.000000000 +Tb F + 1.227547206 1.000000000 +Tb F + 0.558266475 1.000000000 +Tb F + 0.223194572 1.000000000 +Tb G + 12.266280000 0.140560000 + 2.797070000 0.656180000 +Tb G + 0.477630000 1.000000000 +#BASIS SET: (18s,19p,11d,10f,3g) -> [12s,9p,6d,5f,2g] +Dy S +564101.589870000 0.000012808 +81740.159877000 0.000102472 +17796.408809000 0.000564806 + 4830.351291000 0.002368540 + 1536.958011100 0.007514606 + 546.602699160 0.015699699 + 201.070616870 0.019111508 +Dy S + 48.588603259 1.000000000 +Dy S + 30.637696471 1.000000000 +Dy S + 17.522081999 1.000000000 +Dy S + 4.122071361 1.000000000 +Dy S + 2.075253269 1.000000000 +Dy S + 0.787898519 1.000000000 +Dy S + 0.349712585 1.000000000 +Dy S + 0.070602319 1.000000000 +Dy S + 0.027638680 1.000000000 +Dy S + 0.011240250 1.000000000 +Dy S + 0.003746750 1.000000000 +Dy P + 3872.493170000 0.000123104 + 1048.897421500 0.000800405 + 355.561203530 0.003775520 + 126.855877720 0.012867815 + 35.099769291 0.080423806 + 27.830526776 -0.051534485 + 13.928523454 -0.251929815 + 7.575372926 0.388845320 + 3.773657680 0.625595646 +Dy P + 26.255488410 0.029800147 + 13.189132740 -0.144243918 + 7.609022962 -0.017211084 +Dy P + 1.840589806 1.000000000 +Dy P + 0.880228908 1.000000000 +Dy P + 0.407037359 1.000000000 +Dy P + 0.180707407 1.000000000 +Dy P + 0.067000000 1.000000000 +Dy P + 0.030000000 1.000000000 +Dy P + 0.010000000 1.000000000 +Dy D + 631.217446440 0.000404294 + 205.490281960 0.003052593 + 81.288916436 0.015216818 + 33.814328271 0.049432308 + 12.586718103 0.123357875 + 6.368751489 0.401024777 +Dy D + 3.241012385 1.000000000 +Dy D + 1.573414260 1.000000000 +Dy D + 0.649684007 1.000000000 +Dy D + 0.234098518 1.000000000 +Dy D + 0.076151386 1.000000000 +Dy F + 164.587762450 0.005036720 + 59.978084903 0.050746698 + 27.341537222 0.202246962 + 12.987758484 0.399755957 + 6.301104213 0.564775588 + 2.998128343 0.599995942 +Dy F + 1.430691335 1.000000000 +Dy F + 1.079779813 1.000000000 +Dy F + 0.549497258 1.000000000 +Dy F + 0.209071303 1.000000000 +Dy G + 12.470860000 0.166420000 + 2.856910000 0.719990000 +Dy G + 0.478230000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,3g) -> [12s,9p,6d,5f,2g] +Ho S +104917.858770000 0.000062041 +17869.859204000 0.000386515 + 4745.369864900 0.001517186 + 1561.578549000 0.004532080 + 568.178799150 0.009438991 + 203.734086440 0.012177452 +Ho S + 52.251300995 1.000000000 +Ho S + 36.372433180 1.000000000 +Ho S + 17.855621633 1.000000000 +Ho S + 4.503563481 1.000000000 +Ho S + 2.277451313 1.000000000 +Ho S + 0.867742924 1.000000000 +Ho S + 0.381412846 1.000000000 +Ho S + 0.073809018 1.000000000 +Ho S + 0.031649169 1.000000000 +Ho S + 0.011221790 1.000000000 +Ho S + 0.003740597 1.000000000 +Ho P + 4645.478000000 0.000128328 + 1036.947900000 0.001184617 + 321.709500000 0.005759340 + 115.535040000 0.016904848 + 33.359559000 0.105910210 + 26.338474000 -0.087162479 + 14.066482000 -0.214005490 + 7.482836800 0.396432950 + 3.818915300 0.597301560 +Ho P + 23.502551444 0.056178191 + 13.507756890 -0.226673019 + 7.582731825 -0.000679288 +Ho P + 1.900894793 1.000000000 +Ho P + 0.906969713 1.000000000 +Ho P + 0.422028937 1.000000000 +Ho P + 0.186172682 1.000000000 +Ho P + 0.067000000 1.000000000 +Ho P + 0.030000000 1.000000000 +Ho P + 0.010000000 1.000000000 +Ho D + 657.259952670 0.000473730 + 205.697575510 0.004004019 + 79.184711798 0.019980407 + 33.165674742 0.060362427 + 13.137375946 0.133764787 + 6.425877380 0.409411860 +Ho D + 3.198420026 1.000000000 +Ho D + 1.513758783 1.000000000 +Ho D + 0.602068663 1.000000000 +Ho D + 0.217864736 1.000000000 +Ho D + 0.072402554 1.000000000 +Ho F + 179.233477610 0.004675876 + 64.496263135 0.047482056 + 29.559712091 0.193782438 + 14.176263657 0.384359320 + 6.943224512 0.545446634 + 3.362034626 0.572117485 +Ho F + 1.667951096 1.000000000 +Ho F + 0.936872065 1.000000000 +Ho F + 0.523740292 1.000000000 +Ho F + 0.221522422 1.000000000 +Ho G + 13.123980000 0.186910000 + 3.033490000 0.781390000 +Ho G + 0.498540000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,3g) -> [12s,9p,6d,5f,2g] +Er S +105311.479490000 0.000050821 +17892.162412000 0.000323945 + 4746.138537300 0.001225839 + 1560.114805800 0.003809758 + 567.485197060 0.007212601 + 204.662740760 0.009913918 +Er S + 53.398004030 1.000000000 +Er S + 37.837934803 1.000000000 +Er S + 19.016099923 1.000000000 +Er S + 4.605512634 1.000000000 +Er S + 2.282138861 1.000000000 +Er S + 0.881372819 1.000000000 +Er S + 0.383603700 1.000000000 +Er S + 0.075421243 1.000000000 +Er S + 0.031687361 1.000000000 +Er S + 0.011214852 1.000000000 +Er S + 0.003738284 1.000000000 +Er P + 4216.193610000 0.000166411 + 1013.427475700 0.001369205 + 319.328048770 0.006646737 + 115.276988090 0.018603334 + 33.036518911 0.127224430 + 25.662131458 -0.130248413 + 14.270399144 -0.174756786 + 7.393419552 0.432057999 + 3.810037762 0.571449145 +Er P + 23.304446841 0.061048961 + 14.267839305 -0.224115348 + 7.338210182 0.006020088 +Er P + 1.916613901 1.000000000 +Er P + 0.917820284 1.000000000 +Er P + 0.436705920 1.000000000 +Er P + 0.201033504 1.000000000 +Er P + 0.067000000 1.000000000 +Er P + 0.030000000 1.000000000 +Er P + 0.010000000 1.000000000 +Er D + 673.760122110 0.000621698 + 202.717857500 0.005634710 + 77.600558304 0.027311503 + 32.777921812 0.078963856 + 13.708395131 0.152057817 + 6.423997968 0.410121754 +Er D + 3.148321865 1.000000000 +Er D + 1.465812880 1.000000000 +Er D + 0.572937263 1.000000000 +Er D + 0.205061462 1.000000000 +Er D + 0.067921211 1.000000000 +Er F + 181.149692330 0.004696214 + 65.854545945 0.045898081 + 29.988061043 0.199331317 + 14.484297908 0.409990938 + 7.049152075 0.568285175 + 3.458210317 0.574879165 +Er F + 1.710918316 1.000000000 +Er F + 0.918631941 1.000000000 +Er F + 0.513566834 1.000000000 +Er F + 0.225746025 1.000000000 +Er G + 13.283810000 0.202510000 + 3.109120000 0.784350000 +Er G + 0.501840000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,3g) -> [12s,9p,6d,5f,2g] +Tm S +113927.440000000 0.000042342 +18577.537000000 0.000277714 + 4820.936400000 0.001145670 + 1525.923200000 0.003472165 + 573.202940000 0.005917401 + 204.177100000 0.009359453 +Tm S + 53.874709554 1.000000000 +Tm S + 42.934366145 1.000000000 +Tm S + 19.236295116 1.000000000 +Tm S + 4.909589217 1.000000000 +Tm S + 2.486014639 1.000000000 +Tm S + 0.934206786 1.000000000 +Tm S + 0.407880029 1.000000000 +Tm S + 0.076690271 1.000000000 +Tm S + 0.032501093 1.000000000 +Tm S + 0.011213691 1.000000000 +Tm S + 0.003737897 1.000000000 +Tm P + 4141.654303000 0.000233740 + 978.099445140 0.001944459 + 312.582796710 0.008898794 + 114.409153750 0.024266982 + 34.794039480 0.115030644 + 26.071742200 -0.106895376 + 14.413055195 -0.163174898 + 7.466351453 0.440555196 + 3.826754408 0.562208081 +Tm P + 21.368409803 0.070142471 + 14.252478588 -0.226866579 + 7.078457563 0.034435583 +Tm P + 1.942322996 1.000000000 +Tm P + 0.911313048 1.000000000 +Tm P + 0.443903201 1.000000000 +Tm P + 0.208159310 1.000000000 +Tm P + 0.067000000 1.000000000 +Tm P + 0.030000000 1.000000000 +Tm P + 0.010000000 1.000000000 +Tm D + 650.597212590 0.000771448 + 198.292202970 0.006688630 + 76.805866860 0.031049818 + 32.760311193 0.086215178 + 13.765162499 0.164278552 + 6.444261587 0.416878840 +Tm D + 3.138199903 1.000000000 +Tm D + 1.448036628 1.000000000 +Tm D + 0.556677264 1.000000000 +Tm D + 0.194975371 1.000000000 +Tm D + 0.063248756 1.000000000 +Tm F + 230.913951870 0.003032087 + 83.942717137 0.031798675 + 38.138837733 0.154473574 + 19.139884976 0.346732070 + 9.546910783 0.542980687 + 4.686405231 0.630117400 +Tm F + 2.272438230 1.000000000 +Tm F + 1.056334122 1.000000000 +Tm F + 0.471039065 1.000000000 +Tm F + 0.204433074 1.000000000 +Tm G + 13.578740000 0.228210000 + 3.190820000 0.811940000 +Tm G + 0.506610000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,3g) -> [12s,10p,6d,5f,2g] +Yb S +172414.352410000 0.000022588 +34210.526012000 0.000115642 + 9110.782687200 0.000546490 + 2455.828865600 0.002472746 + 674.351413000 0.007151214 + 151.330471130 0.017135594 +Yb S + 63.554646256 1.000000000 +Yb S + 45.199135406 1.000000000 +Yb S + 19.546862559 1.000000000 +Yb S + 5.125818215 1.000000000 +Yb S + 2.599302930 1.000000000 +Yb S + 0.966196958 1.000000000 +Yb S + 0.422156094 1.000000000 +Yb S + 0.089000996 1.000000000 +Yb S + 0.048557313 1.000000000 +Yb S + 0.022443384 1.000000000 +Yb S + 0.007481128 1.000000000 +Yb P + 4713.183417200 0.000227731 + 1092.086801100 0.001915922 + 349.766209160 0.008943008 + 129.026755100 0.024838083 + 43.220986902 0.067290097 + 27.836718700 -0.022522562 + 15.188684778 -0.216052237 + 8.554766440 0.392372715 + 4.297792095 0.593020322 +Yb P + 13.588862420 -0.376799140 + 5.681416623 0.126691283 +Yb P + 29.965607553 1.000000000 +Yb P + 2.122906684 1.000000000 +Yb P + 1.042907766 1.000000000 +Yb P + 0.503628461 1.000000000 +Yb P + 0.233642260 1.000000000 +Yb P + 0.067000000 1.000000000 +Yb P + 0.030000000 1.000000000 +Yb P + 0.010000000 1.000000000 +Yb D + 683.452692030 0.000884218 + 210.066183900 0.007533292 + 82.670179069 0.034287713 + 36.089009785 0.093511495 + 16.176546639 0.159836871 + 7.167101193 0.374513705 +Yb D + 3.491676459 1.000000000 +Yb D + 1.618422805 1.000000000 +Yb D + 0.625075343 1.000000000 +Yb D + 0.220085982 1.000000000 +Yb D + 0.071286178 1.000000000 +Yb F + 253.765677020 0.002523580 + 88.431756748 0.028438856 + 38.865808516 0.152293919 + 18.951789135 0.370235489 + 9.175991927 0.567130247 + 4.380562414 0.624993127 +Yb F + 2.056406666 1.000000000 +Yb F + 0.940572797 1.000000000 +Yb F + 0.430561159 1.000000000 +Yb F + 0.198012246 1.000000000 +Yb G + 13.839970000 0.238290000 + 3.296970000 0.774280000 +Yb G + 0.513260000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,3g) -> [12s,9p,6d,5f,2g] +Lu S +160368.940530000 0.000010497 +34721.753036000 0.000052121 + 8923.169200900 0.000249139 + 2581.891099600 0.000973559 + 751.059739550 0.002847802 + 138.890390000 0.017314964 +Lu S + 66.919071800 1.000000000 +Lu S + 49.273228943 1.000000000 +Lu S + 20.944684084 1.000000000 +Lu S + 5.425217127 1.000000000 +Lu S + 2.733595308 1.000000000 +Lu S + 1.042326958 1.000000000 +Lu S + 0.451670017 1.000000000 +Lu S + 0.089269682 1.000000000 +Lu S + 0.045591197 1.000000000 +Lu S + 0.021703711 1.000000000 +Lu S + 0.007234570 1.000000000 +Lu P + 4667.449883100 0.000226261 + 1126.186366700 0.001815339 + 361.892396450 0.008520040 + 132.594014910 0.023665437 + 42.076676667 0.082005466 + 29.479430258 -0.055115122 + 14.572392855 -0.252264469 + 9.068096091 0.441387962 + 4.368155037 0.606613730 +Lu P + 28.632140533 0.034374734 + 13.886891517 -0.246933845 + 7.279518389 0.080451941 +Lu P + 2.115939565 1.000000000 +Lu P + 0.940527358 1.000000000 +Lu P + 0.407925176 1.000000000 +Lu P + 0.150763559 1.000000000 +Lu P + 0.067000000 1.000000000 +Lu P + 0.030000000 1.000000000 +Lu P + 0.010000000 1.000000000 +Lu D + 678.331337830 0.001108611 + 207.666491410 0.009382582 + 82.542720986 0.040825064 + 36.526201650 0.106963302 + 16.551661038 0.177299096 + 7.270196897 0.369766843 +Lu D + 3.519657522 1.000000000 +Lu D + 1.618490691 1.000000000 +Lu D + 0.609309721 1.000000000 +Lu D + 0.212530667 1.000000000 +Lu D + 0.068195765 1.000000000 +Lu F + 256.924127680 0.001542680 + 88.617138122 0.017528915 + 39.197609456 0.089293073 + 18.955307182 0.204187111 + 9.153883476 0.301579029 + 4.387523213 0.327949934 +Lu F + 2.053921821 1.000000000 +Lu F + 0.934864276 1.000000000 +Lu F + 0.423078501 1.000000000 +Lu F + 0.199724231 1.000000000 +Lu G + 16.904080000 0.198030000 + 4.185260000 0.767410000 +Lu G + 0.700860000 1.000000000 +#BASIS SET: (11s,9p,6d,3f,1g) -> [8s,6p,4d,3f,1g] +Hf S + 24.000000000 0.193694486 + 16.000000000 -3.506463078 + 14.400000000 4.308258100 + 10.304504667 -0.910458097 +Hf S + 3.837279779 1.000000000 +Hf S + 0.946490280 1.000000000 +Hf S + 0.443979313 1.000000000 +Hf S + 0.136560094 1.000000000 +Hf S + 0.066549733 1.000000000 +Hf S + 0.028719110 1.000000000 +Hf S + 0.009573037 1.000000000 +Hf P + 17.000000000 -0.030316492 + 11.738072097 0.101392797 + 4.920396716 -0.282279247 + 1.125172614 0.520320085 +Hf P + 0.542201141 1.000000000 +Hf P + 0.256594479 1.000000000 +Hf P + 0.100000000 1.000000000 +Hf P + 0.041700000 1.000000000 +Hf P + 0.013900000 1.000000000 +Hf D + 6.964477531 0.090606952 + 5.727522759 -0.164598997 + 1.150330542 0.513757183 +Hf D + 0.475594830 1.000000000 +Hf D + 0.187744148 1.000000000 +Hf D + 0.068439488 1.000000000 +Hf F + 0.803870000 1.000000000 +Hf F + 0.315470000 1.000000000 +Hf F + 0.123800000 1.000000000 +Hf G + 0.290360000 1.000000000 +#BASIS SET: (11s,9p,6d,3f,1g) -> [8s,6p,4d,3f,1g] +Ta S + 24.473650944 0.205375158 + 18.721372549 -0.744774457 + 11.500000000 3.406777100 + 10.350000000 -2.822240033 +Ta S + 3.812541461 1.000000000 +Ta S + 1.050743063 1.000000000 +Ta S + 0.497322758 1.000000000 +Ta S + 0.156026510 1.000000000 +Ta S + 0.075056442 1.000000000 +Ta S + 0.031632669 1.000000000 +Ta S + 0.010544223 1.000000000 +Ta P + 17.000000000 -0.032577306 + 12.008186536 0.103362874 + 5.027876058 -0.285265217 + 1.193712418 0.517901412 +Ta P + 0.578897071 1.000000000 +Ta P + 0.272251988 1.000000000 +Ta P + 0.100000000 1.000000000 +Ta P + 0.041700000 1.000000000 +Ta P + 0.013900000 1.000000000 +Ta D + 7.141976295 0.088606814 + 5.769686917 -0.171569622 + 1.219948394 0.535476935 +Ta D + 0.523660342 1.000000000 +Ta D + 0.213848088 1.000000000 +Ta D + 0.080254257 1.000000000 +Ta F + 0.950700000 1.000000000 +Ta F + 0.373860000 1.000000000 +Ta F + 0.147020000 1.000000000 +Ta G + 0.401650000 1.000000000 +#BASIS SET: (11s,9p,6d,3f,1g) -> [8s,6p,4d,3f,1g] +W S + 22.106487883 0.663205046 + 18.958062620 -1.557618916 + 13.128699049 2.141648547 + 10.149417378 -1.182336495 +W S + 4.016032241 1.000000000 +W S + 1.123449616 1.000000000 +W S + 0.535006628 1.000000000 +W S + 0.171274497 1.000000000 +W S + 0.080452898 1.000000000 +W S + 0.033669872 1.000000000 +W S + 0.011223291 1.000000000 +W P + 17.000000000 -0.037817768 + 12.431973432 0.109056738 + 5.158621766 -0.293999550 + 1.280145481 0.515607267 +W P + 0.628567909 1.000000000 +W P + 0.293804236 1.000000000 +W P + 0.100000000 1.000000000 +W P + 0.041700000 1.000000000 +W P + 0.013900000 1.000000000 +W D + 7.406473732 0.086993963 + 5.902626860 -0.176675400 + 1.298475675 0.551456970 +W D + 0.571535085 1.000000000 +W D + 0.238455266 1.000000000 +W D + 0.091144267 1.000000000 +W F + 1.096240000 1.000000000 +W F + 0.431990000 1.000000000 +W F + 0.170230000 1.000000000 +W G + 0.512930000 1.000000000 +#BASIS SET: (11s,9p,6d,3f,1g) -> [8s,6p,4d,3f,1g] +Re S + 24.000000000 0.269680472 + 18.204262749 -1.355937862 + 14.048192487 1.900370976 + 9.516678695 -0.756269640 +Re S + 4.171466798 1.000000000 +Re S + 1.194421398 1.000000000 +Re S + 0.567554478 1.000000000 +Re S + 0.175338549 1.000000000 +Re S + 0.082014250 1.000000000 +Re S + 0.034607893 1.000000000 +Re S + 0.011535964 1.000000000 +Re P + 18.000000000 -0.026890962 + 12.318606250 0.099711499 + 5.371923450 -0.292893981 + 1.350664675 0.514663014 +Re P + 0.662128168 1.000000000 +Re P + 0.310713852 1.000000000 +Re P + 0.108000000 1.000000000 +Re P + 0.045000000 1.000000000 +Re P + 0.015000000 1.000000000 +Re D + 7.735287767 0.083901799 + 6.094944361 -0.177222587 + 1.387110550 0.552382597 +Re D + 0.623240279 1.000000000 +Re D + 0.265173285 1.000000000 +Re D + 0.103210968 1.000000000 +Re F + 1.240600000 1.000000000 +Re F + 0.489890000 1.000000000 +Re F + 0.193450000 1.000000000 +Re G + 0.624220000 1.000000000 +#BASIS SET: (11s,9p,6d,3f,1g) -> [8s,6p,4d,3f,1g] +Os S + 24.000000000 0.245591330 + 18.204262749 -1.302020493 + 14.048192487 1.911489600 + 9.516678695 -0.830988468 +Os S + 4.252940604 1.000000000 +Os S + 1.299958350 1.000000000 +Os S + 0.617568501 1.000000000 +Os S + 0.187853055 1.000000000 +Os S + 0.087865524 1.000000000 +Os S + 0.037004243 1.000000000 +Os S + 0.012334748 1.000000000 +Os P + 15.500000000 0.160164634 + 14.000000000 -0.232015204 + 5.545829042 0.297725873 + 1.413950221 -0.542532382 +Os P + 0.681366868 1.000000000 +Os P + 0.309114526 1.000000000 +Os P + 0.090000000 1.000000000 +Os P + 0.033000000 1.000000000 +Os P + 0.011000000 1.000000000 +Os D + 8.555722652 0.055081305 + 6.192725085 -0.150417774 + 1.491673370 0.550872476 +Os D + 0.674232415 1.000000000 +Os D + 0.286357371 1.000000000 +Os D + 0.110742927 1.000000000 +Os F + 1.380260000 1.000000000 +Os F + 0.550650000 1.000000000 +Os F + 0.219680000 1.000000000 +Os G + 0.754890000 1.000000000 +#BASIS SET: (11s,9p,6d,3f,1g) -> [8s,6p,4d,3f,1g] +Ir S + 23.465507222 0.710856797 + 20.657091116 -1.572354779 + 15.725107858 1.293808600 + 7.929746361 -0.429804670 +Ir S + 4.519612010 1.000000000 +Ir S + 1.339289140 1.000000000 +Ir S + 0.636922769 1.000000000 +Ir S + 0.191267706 1.000000000 +Ir S + 0.087881999 1.000000000 +Ir S + 0.037643106 1.000000000 +Ir S + 0.012547702 1.000000000 +Ir P + 15.902664143 -0.162907201 + 14.415830698 0.234832130 + 5.759760899 -0.303053372 + 1.500891311 0.555129821 +Ir P + 0.723480360 1.000000000 +Ir P + 0.327859803 1.000000000 +Ir P + 0.091000000 1.000000000 +Ir P + 0.035000000 1.000000000 +Ir P + 0.011666667 1.000000000 +Ir D + 8.968678161 0.029754686 + 6.445631950 -0.082246053 + 1.583581974 0.292123921 +Ir D + 0.718719179 1.000000000 +Ir D + 0.305392333 1.000000000 +Ir D + 0.117914055 1.000000000 +Ir F + 1.513480000 1.000000000 +Ir F + 0.610080000 1.000000000 +Ir F + 0.245920000 1.000000000 +Ir G + 0.885560000 1.000000000 +#BASIS SET: (11s,9p,6d,3f,1g) -> [8s,6p,4d,3f,1g] +Pt S + 23.465507222 0.551509261 + 20.657091116 -1.269027411 + 15.725107858 1.121514547 + 7.929746361 -0.422501780 +Pt S + 4.666711624 1.000000000 +Pt S + 1.420252263 1.000000000 +Pt S + 0.667866715 1.000000000 +Pt S + 0.197450597 1.000000000 +Pt S + 0.092573920 1.000000000 +Pt S + 0.038895937 1.000000000 +Pt S + 0.012965312 1.000000000 +Pt P + 15.500000000 -0.156727186 + 14.000000000 0.238534130 + 6.116121234 -0.310413797 + 1.571558638 0.564735251 +Pt P + 0.751325108 1.000000000 +Pt P + 0.333064668 1.000000000 +Pt P + 0.091000000 1.000000000 +Pt P + 0.035000000 1.000000000 +Pt P + 0.011666667 1.000000000 +Pt D + 8.320793761 0.062945509 + 7.420722652 -0.090271154 + 1.657041064 0.168123409 +Pt D + 0.739435700 1.000000000 +Pt D + 0.305082901 1.000000000 +Pt D + 0.113504359 1.000000000 +Pt F + 1.640250000 1.000000000 +Pt F + 0.668130000 1.000000000 +Pt F + 0.272150000 1.000000000 +Pt G + 1.016230000 1.000000000 +#BASIS SET: (10s,9p,6d,3f,1g) -> [8s,6p,4d,3f,1g] +Au S + 24.200000000 1.464500444 + 22.000000000 -3.977019050 + 20.000000000 2.729803353 +Au S + 5.404355300 1.000000000 +Au S + 1.453254677 1.000000000 +Au S + 0.682942984 1.000000000 +Au S + 0.190027553 1.000000000 +Au S + 0.088155982 1.000000000 +Au S + 0.037739555 1.000000000 +Au S + 0.012579852 1.000000000 +Au P + 15.500000000 0.150017119 + 14.000000000 -0.236098132 + 6.422736820 0.314588969 + 1.659560168 -0.572796704 +Au P + 0.794029140 1.000000000 +Au P + 0.351251554 1.000000000 +Au P + 0.081000000 1.000000000 +Au P + 0.025000000 1.000000000 +Au P + 0.008333333 1.000000000 +Au D + 8.600000000 0.153616547 + 7.853189938 -0.204435307 + 1.765085680 0.307818116 +Au D + 0.794822633 1.000000000 +Au D + 0.330853964 1.000000000 +Au D + 0.123985358 1.000000000 +Au F + 1.760740000 1.000000000 +Au F + 0.724820000 1.000000000 +Au F + 0.298380000 1.000000000 +Au G + 1.146900000 1.000000000 +#BASIS SET: (10s,9p,7d,3f,1g) -> [8s,6p,4d,3f,1g] +Hg S + 48.013786990 0.005624140 + 21.239875095 -0.170540835 + 15.876100879 0.359403897 +Hg S + 5.486593943 1.000000000 +Hg S + 1.552176689 1.000000000 +Hg S + 0.747425412 1.000000000 +Hg S + 0.202688385 1.000000000 +Hg S + 0.093376229 1.000000000 +Hg S + 0.041248706 1.000000000 +Hg S + 0.013749569 1.000000000 +Hg P + 17.500000000 -0.086457187 + 15.252594855 0.153273182 + 6.440471517 -0.302749552 + 1.818015992 0.543612850 +Hg P + 0.900679818 1.000000000 +Hg P + 0.413045401 1.000000000 +Hg P + 0.118457027 1.000000000 +Hg P + 0.036087619 1.000000000 +Hg P + 0.012029206 1.000000000 +Hg D + 11.888648987 0.013311220 + 6.777366095 -0.073346200 + 2.093494134 0.241559867 + 1.081708718 0.388659724 +Hg D + 0.533291361 1.000000000 +Hg D + 0.249841018 1.000000000 +Hg D + 0.108797701 1.000000000 +Hg F + 1.889380000 1.000000000 +Hg F + 0.795690000 1.000000000 +Hg F + 0.335100000 1.000000000 +Hg G + 1.289500000 1.000000000 +#BASIS SET: (18s,15p,10d,4f,1g) -> [8s,7p,4d,4f,1g] +Tl S + 9675.550000000 0.000008000 + 1471.480000000 0.000057000 + 323.648000000 0.000227000 + 33.807900000 0.021666000 + 21.131600000 -0.195897000 + 13.209100000 0.673620000 + 8.256110000 -0.571676000 + 5.100140000 -0.612344000 + 1.819430000 0.759544000 +Tl S + 13.432924081 0.160502525 + 11.126956705 -0.258271130 + 2.035112933 0.525700884 +Tl S + 0.968046102 1.000000000 +Tl S + 0.472880270 1.000000000 +Tl S + 0.217032418 1.000000000 +Tl S + 0.099551664 1.000000000 +Tl S + 0.044674475 1.000000000 +Tl S + 0.014891492 1.000000000 +Tl P + 42.524000000 0.001605000 + 21.395700000 -0.023159000 + 13.373700000 0.111738000 + 6.613370000 -0.346472000 + 2.042170000 0.475073000 + 1.114490000 0.486335000 + 0.598006000 0.205139000 +Tl P + 9.055703203 -0.057376713 + 3.942477391 0.273058023 + 1.238215939 0.722550785 +Tl P + 0.299432607 1.000000000 +Tl P + 0.142501824 1.000000000 +Tl P + 0.061655073 1.000000000 +Tl P + 0.026054871 1.000000000 +Tl P + 0.008684957 1.000000000 +Tl D + 63.792149375 0.000195390 + 10.854099697 0.017775848 + 6.388528057 -0.089213658 + 2.412087501 0.184244062 + 1.424617071 0.306597220 + 0.834965488 0.310189616 + 0.486343204 0.232156481 +Tl D + 0.275921117 1.000000000 +Tl D + 0.147372441 1.000000000 +Tl D + 0.067700000 1.000000000 +Tl F + 0.426300000 1.000000000 +Tl F + 0.169000000 1.000000000 +Tl F + 1.084810000 1.000000000 +Tl F + 2.308370453 1.000000000 +Tl G + 0.369300000 1.000000000 +#BASIS SET: (18s,15p,10d,4f,1g) -> [8s,7p,4d,4f,1g] +Pb S + 9368.330000000 0.000014000 + 1366.930000000 0.000103000 + 299.682000000 0.000379000 + 34.859700000 0.023274000 + 21.788900000 -0.203436000 + 13.620000000 0.699214000 + 8.512950000 -0.606841000 + 5.303320000 -0.611392000 + 1.928160000 0.765227000 +Pb S + 13.559944213 0.159551642 + 11.039620045 -0.267506158 + 2.137172279 0.525005521 +Pb S + 1.037340031 1.000000000 +Pb S + 0.511116857 1.000000000 +Pb S + 0.246739876 1.000000000 +Pb S + 0.115779767 1.000000000 +Pb S + 0.052874168 1.000000000 +Pb S + 0.017624723 1.000000000 +Pb P + 59.090100000 0.000716000 + 20.919700000 -0.021082000 + 13.077700000 0.127061000 + 6.899100000 -0.372284000 + 2.196270000 0.435663000 + 1.304860000 0.435735000 + 0.779572000 0.260947000 +Pb P + 9.137318313 -0.055319030 + 3.957057425 0.272757071 + 1.224663910 0.722803407 +Pb P + 0.426015642 1.000000000 +Pb P + 0.203785863 1.000000000 +Pb P + 0.088168648 1.000000000 +Pb P + 0.037094701 1.000000000 +Pb P + 0.012364900 1.000000000 +Pb D + 66.348248961 0.000285071 + 13.455899798 0.009335279 + 6.551027315 -0.075354764 + 2.657413695 0.166745787 + 1.600127800 0.312087579 + 0.933044550 0.329004018 + 0.543913655 0.226550440 +Pb D + 0.320595453 1.000000000 +Pb D + 0.179223042 1.000000000 +Pb D + 0.083200000 1.000000000 +Pb F + 0.441300000 1.000000000 +Pb F + 0.178200000 1.000000000 +Pb F + 1.160600000 1.000000000 +Pb F + 2.518493876 1.000000000 +Pb G + 0.388100000 1.000000000 +#BASIS SET: (18s,15p,10d,4f,1g) -> [8s,7p,4d,4f,1g] +Bi S + 8131.090000000 0.000029000 + 1225.770000000 0.000200000 + 274.672000000 0.000684000 + 37.616400000 0.020218000 + 23.480400000 -0.159326000 + 14.106500000 0.611726000 + 8.813050000 -0.544653000 + 5.507780000 -0.636884000 + 2.039770000 0.771698000 +Bi S + 13.614284474 0.158007893 + 11.010881766 -0.271649627 + 2.263008955 0.524693302 +Bi S + 1.097522726 1.000000000 +Bi S + 0.523444495 1.000000000 +Bi S + 0.267344092 1.000000000 +Bi S + 0.128366088 1.000000000 +Bi S + 0.060097736 1.000000000 +Bi S + 0.020032579 1.000000000 +Bi P + 99.591400000 0.000346000 + 19.896400000 -0.019976000 + 12.437600000 0.175446000 + 7.774000000 -0.379556000 + 4.839950000 -0.055262000 + 2.254780000 0.528884000 + 1.180490000 0.521324000 +Bi P + 9.621321497 -0.052920357 + 4.132135083 0.267051802 + 1.278582778 0.728246869 +Bi P + 0.594235963 1.000000000 +Bi P + 0.257941689 1.000000000 +Bi P + 0.112735954 1.000000000 +Bi P + 0.047791975 1.000000000 +Bi P + 0.015930658 1.000000000 +Bi D + 69.632799181 0.000350558 + 14.888614968 0.008159174 + 6.594962871 -0.083905320 + 4.179610764 0.028034213 + 2.569795015 0.202023142 + 1.560136482 0.336212497 + 0.892105288 0.346290171 +Bi D + 0.480937282 1.000000000 +Bi D + 0.242336220 1.000000000 +Bi D + 0.104400000 1.000000000 +Bi F + 0.480300000 1.000000000 +Bi F + 0.200600000 1.000000000 +Bi F + 1.262560000 1.000000000 +Bi F + 2.721017547 1.000000000 +Bi G + 0.420300000 1.000000000 +#BASIS SET: (18s,15p,10d,4f,1g) -> [8s,7p,4d,4f,1g] +Po S + 8913.290000000 0.000047000 + 1338.980000000 0.000331000 + 299.538000000 0.001161000 + 51.148900000 0.007899000 + 23.015600000 -0.149347000 + 14.376500000 0.638242000 + 8.982790000 -0.617083000 + 5.612920000 -0.605197000 + 2.164840000 0.776086000 +Po S + 14.787766907 0.159290331 + 11.958781204 -0.273101670 + 2.479845507 0.524236987 +Po S + 1.175380000 1.000000000 +Po S + 0.554814778 1.000000000 +Po S + 0.285817352 1.000000000 +Po S + 0.138494395 1.000000000 +Po S + 0.064954524 1.000000000 +Po S + 0.021651508 1.000000000 +Po P + 113.557000000 0.000387000 + 20.363900000 -0.018255000 + 12.727400000 0.174776000 + 7.949840000 -0.398703000 + 4.964770000 -0.031812000 + 2.301300000 0.566047000 + 1.195450000 0.510222000 +Po P + 8.468130000 -0.238537620 + 7.796201700 0.285791190 + 0.668717580 0.460506560 +Po P + 0.591524239 1.000000000 +Po P + 0.244448438 1.000000000 +Po P + 0.110189225 1.000000000 +Po P + 0.048149776 1.000000000 +Po P + 0.016049925 1.000000000 +Po D + 73.649818245 0.000433103 + 16.743441686 0.006943697 + 5.816304881 -0.837992404 + 5.649375717 0.793721834 + 2.454768611 0.290555493 + 1.390901559 0.381779207 + 0.789345056 0.293429542 +Po D + 0.441076485 1.000000000 +Po D + 0.236312488 1.000000000 +Po D + 0.109300000 1.000000000 +Po F + 0.489400000 1.000000000 +Po F + 0.200200000 1.000000000 +Po F + 1.312200000 1.000000000 +Po F + 2.822065871 1.000000000 +Po G + 0.407400000 1.000000000 +#BASIS SET: (18s,15p,10d,4f,1g) -> [8s,7p,4d,4f,1g] +At S + 9090.280000000 0.000035000 + 1373.070000000 0.000242000 + 307.950000000 0.000815000 + 48.017600000 0.008465000 + 23.909900000 -0.147333000 + 14.933400000 0.632415000 + 9.331710000 -0.616406000 + 5.832060000 -0.619258000 + 2.287870000 0.785124000 +At S + 14.805780876 0.157714736 + 11.855783628 -0.280074908 + 2.581878236 0.523594289 +At S + 1.253723801 1.000000000 +At S + 0.614606920 1.000000000 +At S + 0.314867166 1.000000000 +At S + 0.154416692 1.000000000 +At S + 0.072866425 1.000000000 +At S + 0.024288808 1.000000000 +At P + 124.602000000 0.000468000 + 20.889900000 -0.016124000 + 13.058500000 0.171196000 + 8.160610000 -0.408875000 + 5.098080000 -0.016407000 + 2.378760000 0.588172000 + 1.237550000 0.500997000 +At P + 8.797758432 -0.238328102 + 8.099643150 0.285858308 + 0.676297198 0.460509360 +At P + 0.607850179 1.000000000 +At P + 0.261165614 1.000000000 +At P + 0.119486113 1.000000000 +At P + 0.052899086 1.000000000 +At P + 0.017633029 1.000000000 +At D + 76.152584155 0.000546451 + 17.982092186 0.007049812 + 5.890031656 -0.597113310 + 5.600150312 0.565172039 + 2.478262206 0.323443183 + 1.392875026 0.395112635 + 0.785605514 0.270948389 +At D + 0.441739787 1.000000000 +At D + 0.249847336 1.000000000 +At D + 0.127000000 1.000000000 +At F + 0.538900000 1.000000000 +At F + 0.228700000 1.000000000 +At F + 1.423720000 1.000000000 +At F + 3.008642121 1.000000000 +At G + 0.436300000 1.000000000 +#BASIS SET: (18s,15p,11d,4f,1g) -> [8s,7p,4d,4f,1g] +Rn S +12715.600000000 0.000047000 + 1913.300000000 0.000338000 + 429.956000000 0.001280000 + 100.978000000 0.002782000 + 24.470800000 -0.100421000 + 15.292200000 0.539824000 + 9.554830000 -0.573856000 + 5.966610000 -0.610000000 + 2.389390000 0.793253000 +Rn S + 17.195195341 0.163330051 + 14.230303720 -0.271677448 + 3.076033915 0.523726665 +Rn S + 1.327647752 1.000000000 +Rn S + 0.699738668 1.000000000 +Rn S + 0.331742349 1.000000000 +Rn S + 0.160934319 1.000000000 +Rn S + 0.075883596 1.000000000 +Rn S + 0.025294532 1.000000000 +Rn P + 131.708000000 0.000585000 + 21.401600000 -0.014438000 + 13.382600000 0.170095000 + 8.368800000 -0.422504000 + 5.229450000 -0.001719000 + 2.476850000 0.601158000 + 1.301800000 0.492780000 +Rn P + 9.076854792 -0.239504119 + 8.382236704 0.285540103 + 0.706186923 0.460175879 +Rn P + 0.645538604 1.000000000 +Rn P + 0.283805009 1.000000000 +Rn P + 0.131605186 1.000000000 +Rn P + 0.058958260 1.000000000 +Rn P + 0.019652753 1.000000000 +Rn D + 183.730000000 0.000129000 + 54.689700000 0.000949000 + 16.425500000 0.010100000 + 7.305000000 -0.087309000 + 4.274770000 0.071452000 + 2.611420000 0.295378000 + 1.566740000 0.358731000 + 0.960979000 0.256120000 +Rn D + 0.596535000 1.000000000 +Rn D + 0.342028000 1.000000000 +Rn D + 0.151600000 1.000000000 +Rn F + 0.594000000 1.000000000 +Rn F + 0.268400000 1.000000000 +Rn F + 1.555640000 1.000000000 +Rn F + 3.249864189 1.000000000 +Rn G + 0.476300000 1.000000000 \ No newline at end of file diff --git a/pyscf/gto/basis/ma-def2-qzvpp.dat b/pyscf/gto/basis/ma-def2-qzvpp.dat new file mode 100644 index 0000000000..3cefe53a62 --- /dev/null +++ b/pyscf/gto/basis/ma-def2-qzvpp.dat @@ -0,0 +1,6195 @@ +BASIS "ao basis" PRINT +#BASIS SET: (7s,3p,2d,1f) -> [4s,3p,2d,1f] +H S + 190.691690000 0.000708152 + 28.605532000 0.005467883 + 6.509594300 0.027966605 + 1.841245500 0.107645380 +H S + 0.598537250 1.000000000 +H S + 0.213976240 1.000000000 +H S + 0.080316286 1.000000000 +H P + 2.292000000 1.000000000 +H P + 0.838000000 1.000000000 +H P + 0.292000000 1.000000000 +H D + 2.062000000 1.000000000 +H D + 0.662000000 1.000000000 +H F + 1.397000000 1.000000000 +#BASIS SET: (9s,4p,2d,1f) -> [5s,4p,2d,1f] +He S + 1144.647080900 0.000358616 + 171.645966670 0.002772543 + 39.066056254 0.014241892 + 11.051401989 0.055457352 + 3.572557447 0.161705118 +He S + 1.242941596 1.000000000 +He S + 0.448076687 1.000000000 +He S + 0.164115791 1.000000000 +He S + 0.054705264 1.000000000 +He P + 5.994000000 1.000000000 +He P + 1.745000000 1.000000000 +He P + 0.560000000 1.000000000 +He P + 0.186666667 1.000000000 +He D + 4.299000000 1.000000000 +He D + 1.223000000 1.000000000 +He F + 2.680000000 1.000000000 +#BASIS SET: (16s,7p,2d,1f) -> [7s,5p,2d,1f] +Li S +14853.977085000 0.000042711 + 2225.223647700 0.000332353 + 504.887390080 0.001751844 + 142.458475480 0.007347800 + 46.315599580 0.025899838 + 16.655335474 0.076670682 + 6.433118620 0.182760758 + 2.602704386 0.326554340 + 1.089724541 0.370004298 +Li S + 4.423659597 0.111209879 + 1.235639499 0.799873359 +Li S + 0.460674706 1.000000000 +Li S + 0.096617167 1.000000000 +Li S + 0.045915452 1.000000000 +Li S + 0.021140049 1.000000000 +Li S + 0.007046683 1.000000000 +Li P + 3.260510921 0.008650475 + 0.650030431 0.047614124 + 0.169416711 0.210011380 +Li P + 0.055732344 1.000000000 +Li P + 0.020489959 1.000000000 +Li P + 3.327000000 1.000000000 +Li P + 0.006829986 1.000000000 +Li D + 0.230000000 1.000000000 +Li D + 0.075700000 1.000000000 +Li F + 0.135000000 1.000000000 +#BASIS SET: (16s,8p,2d,1f) -> [8s,5p,2d,1f] +Be S +29646.704407000 0.000037943 + 4428.761435400 0.000296054 + 1005.470133200 0.001557248 + 284.153395780 0.006532320 + 92.504356461 0.023116861 + 33.311016058 0.069458515 + 12.911553314 0.170143713 + 5.266549736 0.316827114 +Be S + 22.995386380 0.081791123 + 6.623635418 0.800000380 +Be S + 2.228959500 1.000000000 +Be S + 0.953024335 1.000000000 +Be S + 0.246516024 1.000000000 +Be S + 0.101538953 1.000000000 +Be S + 0.041551375 1.000000000 +Be S + 0.013850458 1.000000000 +Be P + 14.099789445 0.003850887 + 3.180318848 0.024152381 + 0.904892205 0.097926925 + 0.304115855 0.294703800 +Be P + 0.113026067 1.000000000 +Be P + 0.042831734 1.000000000 +Be P + 6.400000000 1.000000000 +Be P + 0.014277245 1.000000000 +Be D + 0.360000000 1.000000000 +Be D + 0.090000000 1.000000000 +Be F + 0.290000000 1.000000000 +#BASIS SET: (16s,9p,3d,2f,1g) -> [8s,5p,3d,2f,1g] +B S +46447.667056000 0.000038389 + 6957.688904200 0.000298368 + 1583.442840300 0.001564548 + 448.466010090 0.006547677 + 146.286392620 0.023139008 + 52.784386084 0.069615799 + 20.519396170 0.171196369 + 8.418565926 0.319131918 +B S + 36.510018312 0.078990617 + 10.541854005 0.789263843 +B S + 3.600409139 1.000000000 +B S + 1.561702375 1.000000000 +B S + 0.449973708 1.000000000 +B S + 0.180752302 1.000000000 +B S + 0.071596696 1.000000000 +B S + 0.023865565 1.000000000 +B P + 72.240462760 0.000865392 + 16.807707208 0.006876207 + 5.225941075 0.030976687 + 1.850835067 0.104323579 + 0.722067827 0.261641376 +B P + 0.294910181 1.000000000 +B P + 0.122011418 1.000000000 +B P + 0.049865394 1.000000000 +B P + 0.016621798 1.000000000 +B D + 1.110000000 1.000000000 +B D + 0.402000000 1.000000000 +B D + 0.145000000 1.000000000 +B F + 0.882000000 1.000000000 +B F + 0.311000000 1.000000000 +B G + 0.673000000 1.000000000 +#BASIS SET: (16s,9p,3d,2f,1g) -> [8s,5p,3d,2f,1g] +C S +67025.071029000 0.000038736 +10039.986538000 0.000301079 + 2284.931691100 0.001578792 + 647.141221300 0.006608709 + 211.094723350 0.023367123 + 76.177643862 0.070420717 + 29.633839163 0.173603450 + 12.187785081 0.322923056 +C S + 53.026006299 0.074897404 + 15.258502776 0.761362210 +C S + 5.240395746 1.000000000 +C S + 2.290502238 1.000000000 +C S + 0.696732830 1.000000000 +C S + 0.275993374 1.000000000 +C S + 0.107398844 1.000000000 +C S + 0.035799615 1.000000000 +C P + 105.125550820 0.000846476 + 24.884461066 0.006627404 + 7.863723083 0.030120390 + 2.840700184 0.099951435 + 1.122713733 0.238262993 +C P + 0.460507256 1.000000000 +C P + 0.189375309 1.000000000 +C P + 0.075983792 1.000000000 +C P + 0.025327931 1.000000000 +C D + 1.848000000 1.000000000 +C D + 0.649000000 1.000000000 +C D + 0.228000000 1.000000000 +C F + 1.419000000 1.000000000 +C F + 0.485000000 1.000000000 +C G + 1.011000000 1.000000000 +#BASIS SET: (16s,9p,3d,2f,1g) -> [8s,5p,3d,2f,1g] +N S +90726.889210000 0.000039258 +13590.528801000 0.000305133 + 3092.988378100 0.001600056 + 875.998763620 0.006698294 + 285.744699820 0.023690079 + 103.119134170 0.071455405 + 40.128556777 0.176327749 + 16.528095704 0.326775928 +N S + 69.390960983 0.080052094 + 20.428200596 0.782680635 +N S + 7.129258797 1.000000000 +N S + 3.132430489 1.000000000 +N S + 0.987557787 1.000000000 +N S + 0.387657213 1.000000000 +N S + 0.149098831 1.000000000 +N S + 0.049699610 1.000000000 +N P + 150.057426700 -0.000862162 + 35.491599483 -0.006857127 + 11.247864223 -0.031795689 + 4.090030519 -0.105373968 + 1.622057315 -0.245197080 +N P + 0.664422615 1.000000000 +N P + 0.270997701 1.000000000 +N P + 0.106887500 1.000000000 +N P + 0.035629167 1.000000000 +N D + 2.837000000 1.000000000 +N D + 0.968000000 1.000000000 +N D + 0.335000000 1.000000000 +N F + 2.027000000 1.000000000 +N F + 0.685000000 1.000000000 +N G + 1.427000000 1.000000000 +#BASIS SET: (16s,9p,3d,2f,1g) -> [8s,5p,3d,2f,1g] +O S +116506.469080000 0.000040384 +17504.349724000 0.000312551 + 3993.451323000 0.001634147 + 1133.006318600 0.006828322 + 369.995695940 0.024124410 + 133.620743490 0.072730206 + 52.035643649 0.179344299 + 21.461939313 0.330595889 +O S + 89.835051252 0.096468653 + 26.428010844 0.941174811 +O S + 9.282282465 1.000000000 +O S + 4.094772853 1.000000000 +O S + 1.325534908 1.000000000 +O S + 0.518772308 1.000000000 +O S + 0.197726765 1.000000000 +O S + 0.065908922 1.000000000 +O P + 191.152558100 0.002511570 + 45.233356739 0.020039241 + 14.353465922 0.093609065 + 5.242237183 0.306181271 + 2.079241860 0.678105014 +O P + 0.842823714 1.000000000 +O P + 0.336176949 1.000000000 +O P + 0.128639980 1.000000000 +O P + 0.042879993 1.000000000 +O D + 3.775000000 1.000000000 +O D + 1.300000000 1.000000000 +O D + 0.444000000 1.000000000 +O F + 2.666000000 1.000000000 +O F + 0.859000000 1.000000000 +O G + 1.846000000 1.000000000 +#BASIS SET: (16s,9p,3d,2f,1g) -> [8s,5p,3d,2f,1g] +F S +132535.973450000 0.000047387 +19758.112588000 0.000370701 + 4485.199694700 0.001945078 + 1273.815102000 0.008057329 + 418.938312360 0.027992881 + 152.557219850 0.082735120 + 59.821524823 0.198541690 + 24.819076932 0.348606322 +F S + 100.744466730 0.105050688 + 30.103728290 0.940684724 +F S + 10.814283272 1.000000000 +F S + 4.817288677 1.000000000 +F S + 1.655933421 1.000000000 +F S + 0.648935196 1.000000000 +F S + 0.247781045 1.000000000 +F S + 0.082593682 1.000000000 +F P + 240.966541140 0.003038993 + 57.020699781 0.024357739 + 18.126952120 0.114429258 + 6.645740462 0.370646599 + 2.637572289 0.797915518 +F P + 1.063821720 1.000000000 +F P + 0.419325628 1.000000000 +F P + 0.157475883 1.000000000 +F P + 0.052491961 1.000000000 +F D + 5.014000000 1.000000000 +F D + 1.725000000 1.000000000 +F D + 0.586000000 1.000000000 +F F + 3.562000000 1.000000000 +F F + 1.148000000 1.000000000 +F G + 2.376000000 1.000000000 +#BASIS SET: (16s,10p,3d,2f,1g) -> [8s,5p,3d,2f,1g] +Ne S +160676.279550000 0.000047387 +23953.195039000 0.000370701 + 5437.506371100 0.001945078 + 1544.274102400 0.008057329 + 507.888142690 0.027992881 + 184.948477500 0.082735120 + 72.522952039 0.198541690 + 30.088713575 0.348606322 +Ne S + 120.684349400 0.104005970 + 36.074294857 0.919999890 +Ne S + 13.052091210 1.000000000 +Ne S + 5.797478335 1.000000000 +Ne S + 2.047862690 1.000000000 +Ne S + 0.802145720 1.000000000 +Ne S + 0.305486722 1.000000000 +Ne S + 0.101828907 1.000000000 +Ne P + 498.433974660 0.000431183 + 118.141092170 0.003620640 + 38.032529735 0.018245344 + 14.183731950 0.065133036 + 5.786419072 0.167089151 + 2.459962216 0.292680196 +Ne P + 1.042199950 1.000000000 +Ne P + 0.429877489 1.000000000 +Ne P + 0.168897085 1.000000000 +Ne P + 0.056299028 1.000000000 +Ne D + 6.471000000 1.000000000 +Ne D + 2.213000000 1.000000000 +Ne D + 0.747000000 1.000000000 +Ne F + 4.657000000 1.000000000 +Ne F + 1.524000000 1.000000000 +Ne G + 2.983000000 1.000000000 +#BASIS SET: (21s,13p,4d,2f) -> [10s,6p,4d,2f] +Na S +379852.200810000 0.000020671 +56886.006378000 0.000160705 +12942.701838000 0.000844629 + 3664.301790400 0.003551903 + 1194.741749900 0.012754034 + 430.981929170 0.039895463 + 167.831694240 0.107201545 + 69.306669040 0.233395169 + 29.951170886 0.363330773 + 13.380791097 0.305447710 +Na S + 121.740112830 0.036142427 + 37.044143387 0.288209617 + 13.995422624 0.793373849 +Na S + 5.982779743 1.000000000 +Na S + 2.483045512 1.000000000 +Na S + 1.045250619 1.000000000 +Na S + 0.438756404 1.000000000 +Na S + 0.065595633 1.000000000 +Na S + 0.030561925 1.000000000 +Na S + 0.015509064 1.000000000 +Na S + 0.005169688 1.000000000 +Na P + 690.776270170 0.000374785 + 163.828061210 0.003177544 + 52.876460769 0.016333581 + 19.812270493 0.059754903 + 8.132037878 0.158793288 + 3.496906838 0.290493633 + 1.511724415 0.363681311 + 0.644792949 0.281958673 +Na P + 0.261458233 1.000000000 +Na P + 0.117047261 1.000000000 +Na P + 0.040494748 1.000000000 +Na P + 0.015666707 1.000000000 +Na P + 0.005222236 1.000000000 +Na D + 5.300000000 1.000000000 +Na D + 1.590000000 1.000000000 +Na D + 0.230000000 1.000000000 +Na D + 0.075700000 1.000000000 +Na F + 4.270000000 1.000000000 +Na F + 0.135000000 1.000000000 +#BASIS SET: (21s,13p,5d,2f) -> [10s,6p,5d,2f] +Mg S +605967.787530000 0.000014430 +90569.094692000 0.000112499 +20574.252844000 0.000592650 + 5818.628486500 0.002498877 + 1895.629607500 0.009023078 + 683.459410210 0.028579920 + 266.182197620 0.079064454 + 110.112200100 0.182693378 + 47.777041234 0.321571940 + 21.542166149 0.350282594 +Mg S + 174.121363780 0.022931111 + 53.484972498 0.191517776 + 20.500213307 0.611557111 +Mg S + 9.805682692 1.000000000 +Mg S + 3.540298935 1.000000000 +Mg S + 1.545085005 1.000000000 +Mg S + 0.665401954 1.000000000 +Mg S + 0.143554391 1.000000000 +Mg S + 0.066624673 1.000000000 +Mg S + 0.029772648 1.000000000 +Mg S + 0.009924216 1.000000000 +Mg P + 893.204608290 0.000349583 + 211.782582860 0.002981189 + 68.443200537 0.015517846 + 25.727265349 0.057578660 + 10.606634281 0.156103079 + 4.593412648 0.292309126 + 2.010046981 0.372190241 + 0.873848415 0.275780889 +Mg P + 0.356150767 1.000000000 +Mg P + 0.189959544 1.000000000 +Mg P + 0.074580136 1.000000000 +Mg P + 0.029221641 1.000000000 +Mg P + 0.009740547 1.000000000 +Mg D + 6.930000000 1.000000000 +Mg D + 2.100000000 1.000000000 +Mg D + 0.650000000 1.000000000 +Mg D + 0.200000000 1.000000000 +Mg D + 0.052000000 1.000000000 +Mg F + 5.600000000 1.000000000 +Mg F + 0.160000000 1.000000000 +#BASIS SET: (21s,15p,4d,2f,1g) -> [10s,7p,4d,2f,1g] +Al S +754550.782650000 0.000013421 +112999.389220000 0.000104332 +25715.831759000 0.000548418 + 7283.603028300 0.002308908 + 2376.000879600 0.008330997 + 857.654680870 0.026417964 + 334.389225980 0.073443646 + 138.485047310 0.171840391 + 60.150368808 0.310419800 + 27.127610860 0.356691906 +Al S + 225.365000650 0.021522040 + 69.341968124 0.185317805 + 26.619335712 0.635331812 +Al S + 12.349420671 1.000000000 +Al S + 4.587878599 1.000000000 +Al S + 2.057133810 1.000000000 +Al S + 0.908645494 1.000000000 +Al S + 0.242269880 1.000000000 +Al S + 0.112481369 1.000000000 +Al S + 0.048156493 1.000000000 +Al S + 0.016052164 1.000000000 +Al P + 1489.611952200 0.000201771 + 353.013992670 0.001750811 + 114.407640690 0.009442470 + 43.312186111 0.036868004 + 18.027322216 0.108928740 + 7.967543240 0.232659010 + 3.609039954 0.346435871 + 1.645608163 0.334408099 +Al P + 34.731187489 0.017823073 + 1.255308363 -0.599912639 +Al P + 0.736355343 1.000000000 +Al P + 0.246864656 1.000000000 +Al P + 0.094821972 1.000000000 +Al P + 0.036214166 1.000000000 +Al P + 0.012071389 1.000000000 +Al D + 1.970000000 1.000000000 +Al D + 0.437000000 1.000000000 +Al D + 0.195000000 1.000000000 +Al D + 0.080000000 1.000000000 +Al F + 0.154000000 1.000000000 +Al F + 0.401000000 1.000000000 +Al G + 0.357000000 1.000000000 +#BASIS SET: (21s,15p,4d,2f,1g) -> [10s,7p,4d,2f,1g] +Si S +918070.695650000 0.000012659 +137485.253860000 0.000098408 +31287.772714000 0.000517314 + 8861.610569700 0.002178544 + 2890.694315600 0.007865685 + 1043.406397900 0.024987554 + 406.801602760 0.069761819 + 168.483602070 0.164733627 + 73.185628823 0.302856026 + 32.998485420 0.360072604 +Si S + 278.787513250 0.020185464 + 85.910228722 0.177204067 + 32.992604031 0.635878609 +Si S + 15.033693254 1.000000000 +Si S + 5.725751477 1.000000000 +Si S + 2.614652103 1.000000000 +Si S + 1.175783315 1.000000000 +Si S + 0.354323309 1.000000000 +Si S + 0.162483358 1.000000000 +Si S + 0.068332457 1.000000000 +Si S + 0.022777486 1.000000000 +Si P + 1775.885051600 0.000201870 + 420.837868490 0.001754431 + 136.422902430 0.009503953 + 51.700991737 0.037325742 + 21.559456002 0.110853963 + 9.555920009 0.237564070 + 4.352981947 0.352957837 + 2.009696438 0.328859319 +Si P + 46.418153780 0.025858819 + 1.907641780 -0.598748659 +Si P + 0.923372216 1.000000000 +Si P + 0.345157204 1.000000000 +Si P + 0.136568348 1.000000000 +Si P + 0.052987061 1.000000000 +Si P + 0.017662354 1.000000000 +Si D + 2.645000000 1.000000000 +Si D + 0.608000000 1.000000000 +Si D + 0.272000000 1.000000000 +Si D + 0.113000000 1.000000000 +Si F + 0.212000000 1.000000000 +Si F + 0.541000000 1.000000000 +Si G + 0.461000000 1.000000000 +#BASIS SET: (21s,15p,4d,2f,1g) -> [10s,7p,4d,2f,1g] +P S +1090561.713800000 0.000012142 +163316.394610000 0.000094395 +37166.607451000 0.000496223 +10526.880945000 0.002090004 + 3433.997602800 0.007548923 + 1239.536048000 0.024010424 + 483.274561990 0.067231474 + 200.169115860 0.159786699 + 86.960394829 0.297359068 + 39.211283369 0.361871718 +P S + 336.758836620 0.019154721 + 103.721797930 0.171340791 + 39.771861240 0.636896560 +P S + 17.888612952 1.000000000 +P S + 6.964455688 1.000000000 +P S + 3.219809209 1.000000000 +P S + 1.466994398 1.000000000 +P S + 0.477654375 1.000000000 +P S + 0.216377892 1.000000000 +P S + 0.090235894 1.000000000 +P S + 0.030078631 1.000000000 +P P + 2019.671137400 0.000213592 + 478.601250900 0.001856877 + 155.149425040 0.010070690 + 58.816356575 0.039605154 + 24.544512785 0.117360678 + 10.883571061 0.249505406 + 4.962479129 0.364212880 + 2.300291234 0.317641271 +P P + 59.371345016 0.394329180 + 3.069459099 -6.352296043 +P P + 1.063440174 1.000000000 +P P + 0.450221522 1.000000000 +P P + 0.182672713 1.000000000 +P P + 0.071610334 1.000000000 +P P + 0.023870111 1.000000000 +P D + 3.343000000 1.000000000 +P D + 0.807000000 1.000000000 +P D + 0.365000000 1.000000000 +P D + 0.154000000 1.000000000 +P F + 0.280000000 1.000000000 +P F + 0.703000000 1.000000000 +P G + 0.597000000 1.000000000 +#BASIS SET: (21s,15p,4d,2f,1g) -> [10s,7p,4d,2f,1g] +S S +1273410.902300000 0.000011767 +190697.830070000 0.000091479 +43397.885330000 0.000480901 +12291.809677000 0.002025719 + 4009.742082400 0.007319010 + 1447.353103000 0.023300500 + 564.301029130 0.065386214 + 233.745062430 0.156144499 + 101.564028140 0.293185638 + 45.805907187 0.362879143 +S S + 394.272815030 0.018753305 + 121.722495910 0.168707267 + 46.754125963 0.638068307 +S S + 20.923008254 1.000000000 +S S + 8.268556780 1.000000000 +S S + 3.862934567 1.000000000 +S S + 1.779468478 1.000000000 +S S + 0.610642601 1.000000000 +S S + 0.274122694 1.000000000 +S S + 0.113259391 1.000000000 +S S + 0.037753130 1.000000000 +S P + 2189.893045900 0.000239126 + 518.945965920 0.002077203 + 168.195601510 0.011242421 + 63.745282788 0.044069934 + 26.597033077 0.129187786 + 11.774251449 0.269108202 + 5.353437902 0.378559286 + 2.470191180 0.296921347 +S P + 82.120288349 -0.039420319 + 4.952353287 0.640484031 +S P + 1.082826203 1.000000000 +S P + 0.492712774 1.000000000 +S P + 0.204834509 1.000000000 +S P + 0.080743616 1.000000000 +S P + 0.026914539 1.000000000 +S D + 4.159000000 1.000000000 +S D + 1.019000000 1.000000000 +S D + 0.464000000 1.000000000 +S D + 0.194000000 1.000000000 +S F + 0.335000000 1.000000000 +S F + 0.869000000 1.000000000 +S G + 0.683000000 1.000000000 +#BASIS SET: (21s,15p,4d,2f,1g) -> [10s,7p,4d,2f,1g] +Cl S +1467459.009500000 0.000011478 +219756.164330000 0.000089234 +50010.770301000 0.000469111 +14164.823918000 0.001976245 + 4620.746552500 0.007141994 + 1667.899163500 0.022753219 + 650.291992650 0.063959783 + 269.380373760 0.153310592 + 117.067521060 0.289869524 + 52.811766843 0.363480715 +Cl S + 461.427699880 0.018019458 + 142.126653550 0.164894423 + 54.437838768 0.638915876 +Cl S + 24.160770219 1.000000000 +Cl S + 9.708354031 1.000000000 +Cl S + 4.564069673 1.000000000 +Cl S + 2.119474483 1.000000000 +Cl S + 0.757223654 1.000000000 +Cl S + 0.337472246 1.000000000 +Cl S + 0.138607751 1.000000000 +Cl S + 0.046202584 1.000000000 +Cl P + 2501.945789000 0.000242426 + 592.880592850 0.002107996 + 192.180891860 0.011432694 + 72.875710488 0.044956698 + 30.436358370 0.131974761 + 13.490178902 0.274936392 + 6.147807141 0.383472364 + 2.845094482 0.288719439 +Cl P + 105.393979360 -0.034311760 + 6.736973851 0.640608189 +Cl P + 1.242109577 1.000000000 +Cl P + 0.556697143 1.000000000 +Cl P + 0.233878015 1.000000000 +Cl P + 0.093164491 1.000000000 +Cl P + 0.031054830 1.000000000 +Cl D + 5.191000000 1.000000000 +Cl D + 1.276000000 1.000000000 +Cl D + 0.583000000 1.000000000 +Cl D + 0.243000000 1.000000000 +Cl F + 0.423000000 1.000000000 +Cl F + 1.089000000 1.000000000 +Cl G + 0.827000000 1.000000000 +#BASIS SET: (21s,15p,4d,2f,1g) -> [10s,7p,4d,2f,1g] +Ar S +1673421.949400000 0.000011246 +250601.753730000 0.000087428 +57030.912120000 0.000459616 +16153.303915000 0.001936389 + 5269.410928800 0.006999405 + 1902.031554100 0.022312068 + 741.576771590 0.062808078 + 307.209019060 0.151011410 + 133.527862030 0.287136612 + 60.253381291 0.363854901 +Ar S + 522.024262060 0.018071323 + 161.512904690 0.164492199 + 62.126369433 0.638973349 +Ar S + 27.590930012 1.000000000 +Ar S + 11.175528881 1.000000000 +Ar S + 5.295906514 1.000000000 +Ar S + 2.478279889 1.000000000 +Ar S + 0.912620951 1.000000000 +Ar S + 0.404260675 1.000000000 +Ar S + 0.165628863 1.000000000 +Ar S + 0.055209621 1.000000000 +Ar P + 2868.450458100 0.000240104 + 679.718695900 0.002090479 + 220.367588240 0.011369317 + 83.620439734 0.044901977 + 34.964322657 0.132371568 + 15.525131784 0.277092776 + 7.099297981 0.386139796 + 3.302133660 0.284929254 +Ar P + 128.787656670 -0.030509458 + 8.435786798 0.641016211 +Ar P + 1.461866185 1.000000000 +Ar P + 0.646580101 1.000000000 +Ar P + 0.272292958 1.000000000 +Ar P + 0.109051824 1.000000000 +Ar P + 0.036350608 1.000000000 +Ar D + 6.315000000 1.000000000 +Ar D + 1.562000000 1.000000000 +Ar D + 0.715000000 1.000000000 +Ar D + 0.297000000 1.000000000 +Ar F + 0.543000000 1.000000000 +Ar F + 1.325000000 1.000000000 +Ar G + 1.007000000 1.000000000 +#BASIS SET: (25s,19p,4d,3f) -> [12s,7p,4d,3f] +K S +2022075.139100000 0.000010145 +303044.655680000 0.000078784 +69013.938490000 0.000413809 +19559.244615000 0.001742757 + 6383.893490100 0.006300409 + 2305.350285800 0.020125347 + 899.144181010 0.056966061 + 372.595001330 0.138826541 + 161.976352470 0.271322854 + 73.085553853 0.363836207 + 33.595644762 0.247244648 +K S + 685.498553650 0.004436746 + 211.661633730 0.042502718 + 80.851405131 0.184677420 + 35.108667236 0.293531739 +K S + 14.409437283 1.000000000 +K S + 6.869714726 1.000000000 +K S + 3.212188369 1.000000000 +K S + 1.261048437 1.000000000 +K S + 0.614389463 1.000000000 +K S + 0.272643710 1.000000000 +K S + 0.077173005 1.000000000 +K S + 0.040918398 1.000000000 +K S + 0.017055762 1.000000000 +K S + 0.005685254 1.000000000 +K P + 3469.664971800 0.000213402 + 822.023561070 0.001863784 + 266.584066360 0.010211432 + 101.280481610 0.040799605 + 42.429490761 0.122574734 + 18.912083912 0.264058337 + 8.701777903 0.382271646 + 4.085456760 0.299988124 + 1.866728606 0.078007266 +K P + 27.544639057 -0.005822299 + 9.209889361 -0.026787531 + 1.723287742 0.306668477 + 0.779693037 0.669279442 + 0.343790479 0.603764686 +K P + 0.143466819 1.000000000 +K P + 0.068000000 1.000000000 +K P + 0.032000000 1.000000000 +K P + 0.015300000 1.000000000 +K P + 0.005100000 1.000000000 +K D + 1.700000000 1.000000000 +K D + 0.510000000 1.000000000 +K D + 0.180000000 1.000000000 +K D + 0.054000000 1.000000000 +K F + 2.370000000 1.000000000 +K F + 0.790000000 1.000000000 +K F + 0.090000000 1.000000000 +#BASIS SET: (25s,19p,6d,3f) -> [12s,7p,4d,3f] +Ca S +2433075.430400000 0.000009163 +364160.430150000 0.000071272 +82898.747637000 0.000374337 +23499.730540000 0.001576286 + 7671.224598500 0.005702610 + 2770.233068700 0.018255738 + 1080.680755000 0.051906421 + 448.048945310 0.127912386 + 194.920077270 0.255866352 + 88.039793338 0.360286783 + 40.645696719 0.268384620 +Ca S + 779.533319180 -0.018403006 + 241.188563000 -0.176494405 + 92.403869324 -0.776627996 + 39.786090342 -1.335215544 +Ca S + 18.195864278 1.000000000 +Ca S + 8.332145707 1.000000000 +Ca S + 3.919019621 1.000000000 +Ca S + 1.666709949 1.000000000 +Ca S + 0.808910849 1.000000000 +Ca S + 0.361741999 1.000000000 +Ca S + 0.082379875 1.000000000 +Ca S + 0.047947864 1.000000000 +Ca S + 0.022308112 1.000000000 +Ca S + 0.007436037 1.000000000 +Ca P + 4064.223279600 0.000197809 + 962.915506240 0.001730747 + 312.345010460 0.009529872 + 118.760560360 0.038387460 + 49.816153133 0.116792562 + 22.259679401 0.256372251 + 10.286094124 0.379861937 + 4.860698242 0.308057606 + 2.252568294 0.085756000 +Ca P + 31.467555443 -0.004244149 + 10.657589056 -0.019579426 + 2.050555543 0.212375074 + 0.943620892 0.462778711 + 0.427090675 0.391774957 +Ca P + 0.177881872 1.000000000 +Ca P + 0.086000000 1.000000000 +Ca P + 0.041500000 1.000000000 +Ca P + 0.020000000 1.000000000 +Ca P + 0.006666667 1.000000000 +Ca D + 16.924012098 0.035543972 + 4.465540333 0.181336983 + 1.434757620 0.480020601 +Ca D + 0.465523768 1.000000000 +Ca D + 0.140977111 1.000000000 +Ca D + 0.041467009 1.000000000 +Ca F + 2.650000000 1.000000000 +Ca F + 0.794000000 1.000000000 +Ca F + 0.130000000 1.000000000 +#BASIS SET: (25s,19p,9d,3f,2g) -> [12s,7p,5d,3f,2g] +Sc S +2855231.126400000 0.000008486 +427433.342210000 0.000065998 +97233.218545000 0.000347410 +27496.222846000 0.001469410 + 8948.732440900 0.005341067 + 3221.039729200 0.017200653 + 1252.053407700 0.049287065 + 517.260933760 0.122735345 + 224.331272420 0.249101838 + 101.105516710 0.358843670 + 46.684957855 0.277828113 +Sc S + 947.759654840 0.003612302 + 293.072628460 0.035616225 + 111.702306570 0.166640642 + 47.756215212 0.325310514 +Sc S + 21.121984009 1.000000000 +Sc S + 9.776592220 1.000000000 +Sc S + 4.598269934 1.000000000 +Sc S + 1.992848777 1.000000000 +Sc S + 0.959399545 1.000000000 +Sc S + 0.425667901 1.000000000 +Sc S + 0.098132196 1.000000000 +Sc S + 0.056894222 1.000000000 +Sc S + 0.025369907 1.000000000 +Sc S + 0.008456636 1.000000000 +Sc P + 4611.468024200 0.000191807 + 1092.466645800 0.001680190 + 354.419232650 0.009276334 + 134.833902860 0.037537203 + 56.610873926 0.114930452 + 25.336605518 0.254468111 + 11.741313238 0.379933528 + 5.569726862 0.309487764 + 2.594995406 0.086972259 +Sc P + 35.951198081 -0.005578045 + 12.301020232 -0.025933825 + 2.387655775 0.274890942 + 1.103182360 0.592080471 + 0.500084795 0.491134719 +Sc P + 0.207965088 1.000000000 +Sc P + 0.101000000 1.000000000 +Sc P + 0.048000000 1.000000000 +Sc P + 0.023000000 1.000000000 +Sc P + 0.007666667 1.000000000 +Sc D + 73.531179748 0.002250635 + 21.764759639 0.016377610 + 7.923370169 0.063330447 + 3.184788978 0.170562085 + 1.342779002 0.301190203 +Sc D + 0.561495750 1.000000000 +Sc D + 0.227640736 1.000000000 +Sc D + 0.085211222 1.000000000 +Sc D + 0.035000000 1.000000000 +Sc F + 1.481000000 1.000000000 +Sc F + 0.345000000 1.000000000 +Sc F + 0.110000000 1.000000000 +Sc G + 0.531000000 1.000000000 +Sc G + 0.133000000 1.000000000 +#BASIS SET: (25s,19p,9d,3f,2g) -> [12s,7p,5d,3f,2g] +Ti S +3070548.865100000 0.000008695 +460777.886430000 0.000067453 +104901.228890000 0.000354773 +29695.861199000 0.001497753 + 9678.889268800 0.005430991 + 3490.187791200 0.017439361 + 1359.221762100 0.049835635 + 562.427212080 0.123796339 + 244.222962500 0.250574909 + 110.166687100 0.359346090 + 50.881903357 0.275942427 +Ti S + 965.954307890 0.004177393 + 299.270720590 0.040277149 + 114.837729390 0.178986868 + 49.477578954 0.317830435 +Ti S + 22.982839977 1.000000000 +Ti S + 10.518305037 1.000000000 +Ti S + 4.977439057 1.000000000 +Ti S + 2.133984684 1.000000000 +Ti S + 1.034245728 1.000000000 +Ti S + 0.461997750 1.000000000 +Ti S + 0.106212642 1.000000000 +Ti S + 0.054340347 1.000000000 +Ti S + 0.025110217 1.000000000 +Ti S + 0.008370072 1.000000000 +Ti P + 5169.675542700 0.000188025 + 1225.096163800 0.001647346 + 397.600519340 0.009110455 + 151.361546840 0.036987451 + 63.613321773 0.113763296 + 28.514560307 0.253452086 + 13.248003298 0.380194027 + 6.304880776 0.309891363 + 2.949352582 0.087418944 +Ti P + 40.738772213 -0.007323379 + 14.062358461 -0.034282591 + 2.746068096 0.356550093 + 1.271368814 0.761120354 + 0.576100155 0.627167432 +Ti P + 0.239818207 1.000000000 +Ti P + 0.110000000 1.000000000 +Ti P + 0.050000000 1.000000000 +Ti P + 0.023000000 1.000000000 +Ti P + 0.007666667 1.000000000 +Ti D + 89.589880075 0.002122303 + 26.591412960 0.015911820 + 9.773971570 0.062875243 + 3.962508366 0.171441708 + 1.689053265 0.305655066 +Ti D + 0.715397715 1.000000000 +Ti D + 0.293666777 1.000000000 +Ti D + 0.110790949 1.000000000 +Ti D + 0.045000000 1.000000000 +Ti F + 2.093000000 1.000000000 +Ti F + 0.562000000 1.000000000 +Ti F + 0.191000000 1.000000000 +Ti G + 1.004000000 1.000000000 +Ti G + 0.268000000 1.000000000 +#BASIS SET: (25s,19p,9d,3f,2g) -> [12s,7p,5d,3f,2g] +V S +3360380.038200000 0.000008703 +502646.731780000 0.000067786 +114247.228670000 0.000356992 +32321.972630000 0.001507551 +10532.947271000 0.005466438 + 3798.300443900 0.017547311 + 1479.609471500 0.050106595 + 612.574055070 0.124312961 + 266.221033260 0.251170269 + 120.219801260 0.359260159 + 55.591180848 0.275050757 +V S + 1082.476863500 0.003932685 + 334.944620610 0.038298478 + 128.315590260 0.172599088 + 55.311589616 0.312874239 +V S + 25.108383036 1.000000000 +V S + 11.667553242 1.000000000 +V S + 5.537207327 1.000000000 +V S + 2.378100762 1.000000000 +V S + 1.150694733 1.000000000 +V S + 0.512839910 1.000000000 +V S + 0.116257114 1.000000000 +V S + 0.058272786 1.000000000 +V S + 0.026662312 1.000000000 +V S + 0.008887437 1.000000000 +V P + 5782.803500500 0.000183447 + 1369.939228200 0.001609522 + 444.531471290 0.008924227 + 169.256175560 0.036375182 + 71.168730031 0.112468033 + 31.933358374 0.252261078 + 14.865336779 0.380396950 + 7.092174009 0.310687973 + 3.328115785 0.088141200 +V P + 45.842906017 -0.005666139 + 15.940339016 -0.026718979 + 3.125715502 0.273546327 + 1.448586756 0.579728831 + 0.655779028 0.476011105 +V P + 0.273116266 1.000000000 +V P + 0.122000000 1.000000000 +V P + 0.055000000 1.000000000 +V P + 0.025000000 1.000000000 +V P + 0.008333333 1.000000000 +V D + 103.950474140 0.002100716 + 30.901688665 0.016015245 + 11.420321145 0.064127457 + 4.657327229 0.174889057 + 1.996368262 0.310037780 +V D + 0.849672495 1.000000000 +V D + 0.349532219 1.000000000 +V D + 0.131655882 1.000000000 +V D + 0.052000000 1.000000000 +V F + 2.933000000 1.000000000 +V F + 0.831000000 1.000000000 +V F + 0.257000000 1.000000000 +V G + 1.856000000 1.000000000 +V G + 0.455000000 1.000000000 +#BASIS SET: (25s,19p,9d,3f,2g) -> [12s,7p,5d,3f,2g] +Cr S +3637838.682000000 0.000008769 +544864.461000000 0.000068169 +123997.550790000 0.000358446 +35116.733166000 0.001511701 +11455.702298000 0.005473193 + 4135.990671200 0.017539430 + 1613.251358100 0.050004871 + 668.779323800 0.123935190 + 291.013651550 0.250396064 + 131.573281670 0.358704704 + 60.924567928 0.275811489 +Cr S + 1196.289960100 0.007736864 + 369.769475920 0.075837835 + 141.544260840 0.344351486 + 60.999228765 0.632492979 +Cr S + 27.599113358 1.000000000 +Cr S + 12.882112056 1.000000000 +Cr S + 6.124751372 1.000000000 +Cr S + 2.633289531 1.000000000 +Cr S + 1.270848229 1.000000000 +Cr S + 0.564835759 1.000000000 +Cr S + 0.125968089 1.000000000 +Cr S + 0.062045607 1.000000000 +Cr S + 0.028144313 1.000000000 +Cr S + 0.009381438 1.000000000 +Cr P + 6395.878179200 0.000181048 + 1515.170157400 0.001589366 + 491.705386810 0.008825874 + 187.284166750 0.036068947 + 78.800346444 0.111896496 + 35.396291693 0.252022398 + 16.509278879 0.380822664 + 7.894739686 0.310352224 + 3.713641447 0.087980310 +Cr P + 51.259312534 -0.006054204 + 17.934932523 -0.028761764 + 3.525717422 0.290877682 + 1.633916391 0.612675251 + 0.738524138 0.501260350 +Cr P + 0.307523682 1.000000000 +Cr P + 0.135000000 1.000000000 +Cr P + 0.059000000 1.000000000 +Cr P + 0.026000000 1.000000000 +Cr P + 0.008666667 1.000000000 +Cr D + 118.249862880 0.002101276 + 35.193935700 0.016212270 + 13.057816022 0.065581853 + 5.348560284 0.178496014 + 2.300423371 0.313767630 +Cr D + 0.981143283 1.000000000 +Cr D + 0.403341832 1.000000000 +Cr D + 0.151355896 1.000000000 +Cr D + 0.060000000 1.000000000 +Cr F + 3.733000000 1.000000000 +Cr F + 1.147000000 1.000000000 +Cr F + 0.366000000 1.000000000 +Cr G + 2.657000000 1.000000000 +Cr G + 0.719000000 1.000000000 +#BASIS SET: (25s,19p,10d,4f,2g) -> [12s,7p,5d,4f,2g] +Mn S +4289357.644100000 0.000007936 +636361.002850000 0.000062543 +143637.275690000 0.000332264 +40406.345432000 0.001413001 +13104.363417000 0.005156092 + 4705.066425500 0.016659575 + 1825.712543200 0.047908083 + 753.338162290 0.119949038 + 326.472532850 0.245502970 + 147.103006700 0.358227396 + 67.987226869 0.282957644 +Mn S + 1300.726671700 0.007602515 + 402.720275440 0.074365110 + 154.389713480 0.337804748 + 66.443384613 0.627793317 +Mn S + 30.975316006 1.000000000 +Mn S + 14.222980890 1.000000000 +Mn S + 6.759826507 1.000000000 +Mn S + 2.908708329 1.000000000 +Mn S + 1.396650779 1.000000000 +Mn S + 0.617926241 1.000000000 +Mn S + 0.134394837 1.000000000 +Mn S + 0.065195054 1.000000000 +Mn S + 0.029415714 1.000000000 +Mn S + 0.009805238 1.000000000 +Mn P + 6483.262965800 0.000204798 + 1556.713485900 0.001752575 + 509.739254600 0.009579880 + 195.284080890 0.038681363 + 82.542547525 0.118324016 + 37.212076731 0.261684596 + 17.425804462 0.384006288 + 8.369137696 0.297041668 + 3.940900044 0.078263290 +Mn P + 57.202741010 -0.004774910 + 20.090935947 -0.022989730 + 3.935755376 0.231970659 + 1.818198401 0.484352040 + 0.818815353 0.391594790 +Mn P + 0.340383592 1.000000000 +Mn P + 0.150000000 1.000000000 +Mn P + 0.063000000 1.000000000 +Mn P + 0.027000000 1.000000000 +Mn P + 0.009000000 1.000000000 +Mn D + 200.402545350 0.000895496 + 59.898225773 0.007625763 + 22.810570167 0.034523224 + 9.587414210 0.105526770 + 4.293371091 0.225753777 + 1.953761837 0.327665337 +Mn D + 0.873788736 1.000000000 +Mn D + 0.375977489 1.000000000 +Mn D + 0.148115476 1.000000000 +Mn D + 0.060000000 1.000000000 +Mn F + 4.353000000 1.000000000 +Mn F + 1.326000000 1.000000000 +Mn F + 0.408000000 1.000000000 +Mn F + 0.125500000 1.000000000 +Mn G + 3.316000000 1.000000000 +Mn G + 0.929000000 1.000000000 +#BASIS SET: (25s,19p,10d,4f,2g) -> [12s,7p,5d,4f,2g] +Fe S +4313154.433800000 0.000008671 +645875.082530000 0.000067423 +146981.876980000 0.000354487 +41630.615044000 0.001494829 +13580.620109000 0.005413670 + 4902.062061300 0.017362461 + 1911.290083700 0.049566574 + 791.998378520 0.123090897 + 344.547991810 0.249367058 + 155.787227300 0.358584147 + 72.179380315 0.277382216 +Fe S + 1417.912509100 0.007487163 + 439.231841950 0.073337584 + 168.510068200 0.333831439 + 72.776269412 0.620225246 +Fe S + 32.752961774 1.000000000 +Fe S + 15.434336101 1.000000000 +Fe S + 7.363931821 1.000000000 +Fe S + 3.169883288 1.000000000 +Fe S + 1.524370839 1.000000000 +Fe S + 0.674962812 1.000000000 +Fe S + 0.147185660 1.000000000 +Fe S + 0.070082217 1.000000000 +Fe S + 0.031208269 1.000000000 +Fe S + 0.010402756 1.000000000 +Fe P + 7709.058762700 0.000177112 + 1826.466632300 0.001556006 + 592.843683620 0.008662954 + 225.937632450 0.035565954 + 95.164758890 0.110988473 + 42.823132375 0.251777966 + 20.036286581 0.381669111 + 9.615934628 0.309635983 + 4.539353879 0.087558277 +Fe P + 62.997519003 -0.005091039 + 22.262748731 -0.024540463 + 4.390006494 0.243456055 + 2.032891393 0.507818984 + 0.915926216 0.412148957 +Fe P + 0.380366535 1.000000000 +Fe P + 0.160000000 1.000000000 +Fe P + 0.067000000 1.000000000 +Fe P + 0.028000000 1.000000000 +Fe P + 0.009333333 1.000000000 +Fe D + 218.334301630 0.000937000 + 65.256292616 0.008000877 + 24.866944817 0.036305287 + 10.473399301 0.110571899 + 4.694700501 0.232195886 + 2.131598253 0.329228597 +Fe D + 0.947480046 1.000000000 +Fe D + 0.403464888 1.000000000 +Fe D + 0.156874147 1.000000000 +Fe D + 0.062000000 1.000000000 +Fe F + 5.103000000 1.000000000 +Fe F + 1.598000000 1.000000000 +Fe F + 0.505000000 1.000000000 +Fe F + 0.159600000 1.000000000 +Fe G + 3.975000000 1.000000000 +Fe G + 1.139000000 1.000000000 +#BASIS SET: (25s,19p,10d,4f,2g) -> [12s,7p,5d,4f,2g] +Co S +4658206.503200000 0.000008661 +697560.874530000 0.000067336 +158759.871240000 0.000353990 +44969.099379000 0.001492638 +14670.714247000 0.005405310 + 5295.894725000 0.017335234 + 2065.058116700 0.049486641 + 855.906277500 0.122893520 + 372.487472550 0.249032300 + 168.505766080 0.358383203 + 78.128761566 0.277779742 +Co S + 1534.514988500 0.007446437 + 475.529760960 0.072993602 + 182.548368390 0.332431050 + 78.916467177 0.619004900 +Co S + 35.500865522 1.000000000 +Co S + 16.790414486 1.000000000 +Co S + 8.024023251 1.000000000 +Co S + 3.457168296 1.000000000 +Co S + 1.659983539 1.000000000 +Co S + 0.733800225 1.000000000 +Co S + 0.158786131 1.000000000 +Co S + 0.074535659 1.000000000 +Co S + 0.032867352 1.000000000 +Co S + 0.010955784 1.000000000 +Co P + 8425.433135200 0.000174918 + 1995.875845200 0.001537890 + 647.767656810 0.008575245 + 246.882612140 0.035295267 + 104.009522460 0.110500077 + 46.827478138 0.251609245 + 21.934444535 0.382090030 + 10.540499528 0.309471199 + 4.982041939 0.087436873 +Co P + 69.270787130 -0.006117242 + 24.583977935 -0.029655044 + 4.856225888 0.291633332 + 2.248091610 0.606294083 + 1.011428598 0.490574400 +Co P + 0.419199055 1.000000000 +Co P + 0.175000000 1.000000000 +Co P + 0.073000000 1.000000000 +Co P + 0.030000000 1.000000000 +Co P + 0.010000000 1.000000000 +Co D + 237.584509660 0.000975933 + 71.086896302 0.008343257 + 27.119080683 0.037958471 + 11.448239054 0.115229362 + 5.139180667 0.238434679 + 2.332349210 0.332057000 +Co D + 1.033866206 1.000000000 +Co D + 0.437851463 1.000000000 +Co D + 0.168950049 1.000000000 +Co D + 0.066000000 1.000000000 +Co F + 5.975000000 1.000000000 +Co F + 1.903000000 1.000000000 +Co F + 0.594000000 1.000000000 +Co F + 0.185400000 1.000000000 +Co G + 4.635000000 1.000000000 +Co G + 1.349000000 1.000000000 +#BASIS SET: (25s,19p,10d,4f,2g) -> [12s,7p,5d,4f,2g] +Ni S +5037649.953200000 0.000008607 +754246.394180000 0.000066935 +171644.160100000 0.000351908 +48617.230286000 0.001483908 +15860.961795000 0.005373634 + 5726.001865300 0.017233376 + 2232.954731700 0.049211477 + 925.496491010 0.122325045 + 402.753369130 0.248292516 + 182.194228560 0.358254762 + 84.494109788 0.278818656 +Ni S + 1678.056458600 0.008246287 + 519.213583260 0.081505940 + 198.958816070 0.374957277 + 85.901180703 0.708417438 +Ni S + 38.435760123 1.000000000 +Ni S + 18.252349351 1.000000000 +Ni S + 8.728361694 1.000000000 +Ni S + 3.761624566 1.000000000 +Ni S + 1.802821734 1.000000000 +Ni S + 0.795071405 1.000000000 +Ni S + 0.170317203 1.000000000 +Ni S + 0.078971236 1.000000000 +Ni S + 0.034503487 1.000000000 +Ni S + 0.011501162 1.000000000 +Ni P + 9156.570145300 0.000173464 + 2169.023952600 0.001525722 + 703.989189910 0.008516328 + 268.362932150 0.035117467 + 113.102887960 0.110202754 + 50.955539222 0.251626017 + 23.896708209 0.382463899 + 11.498241522 0.309072303 + 5.441090806 0.087194377 +Ni P + 75.938560736 -0.007463555 + 27.037350184 -0.036453402 + 5.340468743 0.356335494 + 2.470018136 0.737741220 + 1.109502906 0.594393830 +Ni P + 0.458997671 1.000000000 +Ni P + 0.187000000 1.000000000 +Ni P + 0.076200000 1.000000000 +Ni P + 0.031000000 1.000000000 +Ni P + 0.010333333 1.000000000 +Ni D + 258.111311420 0.002372627 + 77.254891371 0.020330133 + 29.500240033 0.092748487 + 12.477446945 0.280822846 + 5.607045511 0.573926579 + 2.542774416 0.787660585 +Ni D + 1.123829677 1.000000000 +Ni D + 0.473611715 1.000000000 +Ni D + 0.181618583 1.000000000 +Ni D + 0.071000000 1.000000000 +Ni F + 6.758000000 1.000000000 +Ni F + 2.174000000 1.000000000 +Ni F + 0.681000000 1.000000000 +Ni F + 0.213000000 1.000000000 +Ni G + 5.294000000 1.000000000 +Ni G + 1.558000000 1.000000000 +#BASIS SET: (25s,19p,10d,4f,2g) -> [12s,7p,5d,4f,2g] +Cu S +5056467.889800000 0.000009350 +759457.838350000 0.000072323 +173524.884970000 0.000378138 +49327.259988000 0.001587013 +16144.149930000 0.005722069 + 5844.596468000 0.018268390 + 2284.681273900 0.051893721 + 948.882325140 0.127961924 + 413.662154550 0.256298910 + 187.389420590 0.360644161 + 86.872771648 0.268336647 +Cu S + 1744.059828700 0.008858708 + 540.932955130 0.086522786 + 207.997362240 0.389322853 + 90.475793036 0.697771999 +Cu S + 38.869687699 1.000000000 +Cu S + 18.974829147 1.000000000 +Cu S + 9.095364463 1.000000000 +Cu S + 3.833002017 1.000000000 +Cu S + 1.819889150 1.000000000 +Cu S + 0.790680984 1.000000000 +Cu S + 0.149141421 1.000000000 +Cu S + 0.072448091 1.000000000 +Cu S + 0.030959925 1.000000000 +Cu S + 0.010319975 1.000000000 +Cu P + 9720.461455500 0.000178288 + 2302.755745200 0.001567811 + 747.484983140 0.008747009 + 285.001326230 0.036044549 + 120.151216090 0.112872091 + 54.145261156 0.256473773 + 25.406033563 0.385129184 + 12.224331465 0.303165124 + 5.763872067 0.081677219 +Cu P + 83.210837217 -0.006353036 + 29.694779129 -0.031383835 + 5.824851621 0.309300398 + 2.674618118 0.635839259 + 1.184183678 0.509460460 +Cu P + 0.480435835 1.000000000 +Cu P + 0.187000000 1.000000000 +Cu P + 0.076200000 1.000000000 +Cu P + 0.031000000 1.000000000 +Cu P + 0.010333333 1.000000000 +Cu D + 249.540250800 0.001243288 + 74.683914534 0.010456902 + 28.392717116 0.046451241 + 11.955968430 0.135413597 + 5.321074462 0.258529000 + 2.366118946 0.331681276 +Cu D + 1.013186399 1.000000000 +Cu D + 0.407100359 1.000000000 +Cu D + 0.147425410 1.000000000 +Cu D + 0.071000000 1.000000000 +Cu F + 6.962000000 1.000000000 +Cu F + 2.233000000 1.000000000 +Cu F + 0.704000000 1.000000000 +Cu F + 0.240000000 1.000000000 +Cu G + 5.953000000 1.000000000 +Cu G + 1.768000000 1.000000000 +#BASIS SET: (25s,19p,10d,4f,2g) -> [12s,7p,5d,4f,2g] +Zn S +5742307.150700000 0.000008686 +861450.787900000 0.000067365 +196346.058660000 0.000353497 +55682.870737000 0.001488415 +18183.902394000 0.005384092 + 6569.644801900 0.017252738 + 2563.561327600 0.049238679 + 1063.114717600 0.122358122 + 462.897710780 0.248353902 + 209.528210490 0.358306328 + 97.240787991 0.278802600 +Zn S + 1929.268999200 0.008307700 + 598.071223070 0.081882590 + 229.696673360 0.375880602 + 99.416819228 0.710672604 +Zn S + 44.241101421 1.000000000 +Zn S + 21.194367113 1.000000000 +Zn S + 10.158731597 1.000000000 +Zn S + 4.374617616 1.000000000 +Zn S + 2.090148907 1.000000000 +Zn S + 0.918691364 1.000000000 +Zn S + 0.192786606 1.000000000 +Zn S + 0.087329915 1.000000000 +Zn S + 0.037552217 1.000000000 +Zn S + 0.012517406 1.000000000 +Zn P +10690.445107000 0.000171429 + 2532.315934000 0.001508801 + 821.942950030 0.008436878 + 313.427578000 0.034898103 + 132.183142470 0.109936174 + 59.620554387 0.252072771 + 28.019488868 0.383256575 + 13.511704850 0.307870913 + 6.405371125 0.086411697 +Zn P + 89.981131918 -0.009626285 + 32.241767106 -0.047509407 + 6.380944858 0.458341004 + 2.947792835 0.944737991 + 1.320085496 0.759234649 +Zn P + 0.544246744 1.000000000 +Zn P + 0.257999718 1.000000000 +Zn P + 0.092863192 1.000000000 +Zn P + 0.034059341 1.000000000 +Zn P + 0.011353114 1.000000000 +Zn D + 305.222989370 0.002735979 + 91.468273202 0.023585230 + 34.986985968 0.108584224 + 14.849415187 0.328435942 + 6.685854571 0.661802356 + 3.030941262 0.891653393 +Zn D + 1.335505067 1.000000000 +Zn D + 0.558831764 1.000000000 +Zn D + 0.211807993 1.000000000 +Zn D + 0.083000000 1.000000000 +Zn F + 8.020000000 1.000000000 +Zn F + 2.614000000 1.000000000 +Zn F + 0.836000000 1.000000000 +Zn F + 0.267300000 1.000000000 +Zn G + 6.613000000 1.000000000 +Zn G + 1.978000000 1.000000000 +#BASIS SET: (25s,20p,10d,4f,1g) -> [12s,8p,4d,4f,1g] +Ga S +6623802.027400000 0.000007909 +987904.070750000 0.000061836 +224132.058990000 0.000326363 +63315.192943000 0.001381037 +20611.312702000 0.005015377 + 7429.167248200 0.016130937 + 2894.207172000 0.046240827 + 1198.991578600 0.115790996 + 521.820038120 0.238348408 + 236.275492370 0.353742560 + 109.983956710 0.290557219 +Ga S + 2101.258725300 0.008303961 + 650.970225190 0.082254128 + 250.224383560 0.380217175 + 108.176166250 0.745035947 +Ga S + 51.057486710 1.000000000 +Ga S + 23.647474527 1.000000000 +Ga S + 11.361701144 1.000000000 +Ga S + 5.017813590 1.000000000 +Ga S + 2.410267500 1.000000000 +Ga S + 1.074104668 1.000000000 +Ga S + 0.257450758 1.000000000 +Ga S + 0.121752275 1.000000000 +Ga S + 0.052360599 1.000000000 +Ga S + 0.017453533 1.000000000 +Ga P +14711.750483000 0.000111310 + 3482.145171600 0.000984959 + 1130.218665500 0.005585418 + 431.540934480 0.023682413 + 182.417236480 0.078211587 + 82.706753603 0.195038299 + 39.228128772 0.341319885 + 19.201979939 0.357186651 + 9.505696669 0.163959551 +Ga P + 92.615613022 -0.085848284 + 33.750148165 -0.394350195 +Ga P + 7.348228301 0.379416066 + 3.781338484 0.713062919 + 2.314518313 0.432100015 + 0.803468597 0.258381228 +Ga P + 1.542371009 1.000000000 +Ga P + 0.329102396 1.000000000 +Ga P + 0.118340888 1.000000000 +Ga P + 0.041627878 1.000000000 +Ga P + 0.013875959 1.000000000 +Ga D + 363.495652180 0.000874023 + 109.017495890 0.007675193 + 41.866430715 0.036388975 + 17.879279894 0.113251830 + 8.120189367 0.237708813 + 3.736061136 0.333060604 + 1.682681255 0.331306138 +Ga D + 0.726557905 1.000000000 +Ga D + 0.284985851 1.000000000 +Ga D + 0.112000000 1.000000000 +Ga F + 7.794703767 1.000000000 +Ga F + 2.295670592 1.000000000 +Ga F + 0.181000000 1.000000000 +Ga F + 0.471000000 1.000000000 +Ga G + 0.403200000 1.000000000 +#BASIS SET: (25s,20p,10d,4f,1g) -> [12s,8p,4d,4f,1g] +Ge S +7233056.034600000 0.000007664 +1082886.173100000 0.000059604 +246481.469590000 0.000313191 +69862.426955000 0.001319405 +22815.809662000 0.004773610 + 8246.536929700 0.015319250 + 3219.936725700 0.043900871 + 1336.574370600 0.110285736 + 582.877375010 0.229126305 + 264.595113600 0.347792592 + 123.778233200 0.299687222 +Ge S + 2311.105580400 0.007503308 + 716.270898680 0.074778387 + 275.453309100 0.350928823 + 118.932925650 0.720559897 +Ge S + 58.435699085 1.000000000 +Ge S + 26.261575973 1.000000000 +Ge S + 12.664880671 1.000000000 +Ge S + 5.726954851 1.000000000 +Ge S + 2.755502320 1.000000000 +Ge S + 1.243288675 1.000000000 +Ge S + 0.331071838 1.000000000 +Ge S + 0.159640814 1.000000000 +Ge S + 0.068463179 1.000000000 +Ge S + 0.022821060 1.000000000 +Ge P +16555.711074000 0.000101994 + 3914.990374500 0.000905042 + 1269.476651800 0.005155849 + 484.354377890 0.022010336 + 204.649858220 0.073434799 + 92.791032094 0.186089553 + 44.055060255 0.333309819 + 21.601319931 0.362297762 + 10.732169233 0.177651863 +Ge P + 100.889339620 -0.111461821 + 36.640254741 -0.523243243 +Ge P + 8.034322411 0.314847633 + 4.561343833 0.387377448 + 3.179488222 0.500343536 + 0.926120415 0.226567079 +Ge P + 1.797704091 1.000000000 +Ge P + 0.413868654 1.000000000 +Ge P + 0.158307987 1.000000000 +Ge P + 0.057877036 1.000000000 +Ge P + 0.019292345 1.000000000 +Ge D + 420.995659210 0.000782122 + 126.362098180 0.006956012 + 48.661473548 0.033712188 + 20.880325527 0.107172912 + 9.541822936 0.231610301 + 4.435365387 0.333909543 + 2.028542194 0.337206764 +Ge D + 0.894849353 1.000000000 +Ge D + 0.357860743 1.000000000 +Ge D + 0.140000000 1.000000000 +Ge F + 8.942532900 1.000000000 +Ge F + 2.692031299 1.000000000 +Ge F + 0.549200000 1.000000000 +Ge F + 0.219000000 1.000000000 +Ge G + 0.468100000 1.000000000 +#BASIS SET: (25s,21p,10d,4f,1g) -> [12s,8p,4d,4f,1g] +As S +8217482.619800000 0.000007059 +1230500.372000000 0.000054881 +280225.866480000 0.000288092 +79482.509415000 0.001212978 +25963.783351000 0.004391456 + 9381.401019300 0.014125363 + 3660.491197200 0.040657916 + 1518.235602400 0.103003826 + 661.800989200 0.217300771 + 300.586421270 0.339957514 + 141.111372960 0.310886341 +As S + 2577.087058000 0.007075299 + 798.078722770 0.071383615 + 306.575749480 0.342870246 + 132.275588020 0.743614034 +As S + 67.448702235 1.000000000 +As S + 29.209180441 1.000000000 +As S + 14.156509326 1.000000000 +As S + 6.556150668 1.000000000 +As S + 3.139284724 1.000000000 +As S + 1.429463105 1.000000000 +As S + 0.411033909 1.000000000 +As S + 0.200324533 1.000000000 +As S + 0.085669929 1.000000000 +As S + 0.028556643 1.000000000 +As P +25198.504278000 0.000054758 + 5972.560138100 0.000485725 + 1941.912318300 0.002790809 + 743.593811040 0.012201506 + 315.638280520 0.042666285 + 143.968789250 0.118709191 + 69.068683164 0.249094070 + 34.254305629 0.360613569 + 17.371746759 0.293922418 + 8.763455563 0.097829057 +As P + 228.490245820 -0.002490014 + 86.313555488 -0.019482516 + 36.751366267 -0.061495071 + 8.536514946 0.472580651 + 4.193512860 1.023606508 +As P + 2.046498042 1.000000000 +As P + 0.980000000 1.000000000 +As P + 0.405343406 1.000000000 +As P + 0.166550705 1.000000000 +As P + 0.065981706 1.000000000 +As P + 0.021993902 1.000000000 +As D + 479.325996120 0.000717228 + 143.960648550 0.006441922 + 55.548909224 0.031776499 + 23.927581006 0.102762492 + 10.988194172 0.227109528 + 5.148935626 0.334774741 + 2.383681089 0.341759861 +As D + 1.068820467 1.000000000 +As D + 0.433056937 1.000000000 +As D + 0.170000000 1.000000000 +As F + 10.181096831 1.000000000 +As F + 3.128070455 1.000000000 +As F + 0.264000000 1.000000000 +As F + 0.644000000 1.000000000 +As G + 0.546500000 1.000000000 +#BASIS SET: (25s,21p,10d,4f,1g) -> [12s,8p,4d,4f,1g] +Se S +9520446.774300000 0.000006331 +1424984.080200000 0.000049268 +324127.576820000 0.000259202 +91774.876950000 0.001094315 +29932.725725000 0.003970614 +10804.617905000 0.012801188 + 4214.013477900 0.036980379 + 1747.811663300 0.094461350 + 762.121608780 0.202747054 + 346.456041410 0.328789564 + 163.115693040 0.323002526 +Se S + 2614.515306700 0.007911393 + 818.685527560 0.077187739 + 318.633989910 0.356720619 + 139.048441250 0.758467500 +Se S + 78.348734788 1.000000000 +Se S + 31.704290663 1.000000000 +Se S + 15.505859269 1.000000000 +Se S + 7.322742362 1.000000000 +Se S + 3.496948355 1.000000000 +Se S + 1.612154609 1.000000000 +Se S + 0.495871585 1.000000000 +Se S + 0.240921382 1.000000000 +Se S + 0.102317394 1.000000000 +Se S + 0.034105798 1.000000000 +Se P +25360.215615000 0.000060532 + 5993.789661000 0.000539878 + 1943.074175500 0.003113046 + 742.353161560 0.013599675 + 314.621145970 0.047298958 + 143.347480440 0.129814877 + 68.673617552 0.265699822 + 34.013554117 0.367231953 + 17.198099621 0.274783563 + 8.583032963 0.079256170 +Se P + 236.582091460 -0.001227165 + 90.576183214 -0.009258463 + 39.086689301 -0.028428728 + 9.308434402 0.212011022 + 4.616992308 0.471175898 +Se P + 2.265347751 1.000000000 +Se P + 1.080000000 1.000000000 +Se P + 0.479393286 1.000000000 +Se P + 0.196199838 1.000000000 +Se P + 0.076256339 1.000000000 +Se P + 0.025418780 1.000000000 +Se D + 539.487001240 0.000667230 + 162.133944350 0.006039933 + 62.661795641 0.030238667 + 27.077272889 0.099267892 + 12.483003929 0.223580363 + 5.886462314 0.335746828 + 2.751913110 0.345548565 +Se D + 1.250076962 1.000000000 +Se D + 0.511728418 1.000000000 +Se D + 0.200000000 1.000000000 +Se F + 11.333391939 1.000000000 +Se F + 3.518550569 1.000000000 +Se F + 0.284000000 1.000000000 +Se F + 0.709700000 1.000000000 +Se G + 0.573000000 1.000000000 +#BASIS SET: (25s,21p,10d,4f,1g) -> [12s,8p,4d,4f,1g] +Br S +10629044.264000000 0.000005932 +1591918.273900000 0.000046119 +362333.984370000 0.000242446 +102643.111410000 0.001023142 +33489.846668000 0.003712198 +12091.247190000 0.011978108 + 4716.190878900 0.034682693 + 1956.159808000 0.089068331 + 853.085958480 0.193301246 + 387.966336660 0.320711450 + 182.851566130 0.329967976 +Br S + 3240.408642100 0.006590519 + 1000.463193500 0.068439610 + 383.373016820 0.344954787 + 166.039296980 0.823155421 +Br S + 87.919906994 1.000000000 +Br S + 35.675840068 1.000000000 +Br S + 17.543657842 1.000000000 +Br S + 8.447366043 1.000000000 +Br S + 3.966618062 1.000000000 +Br S + 1.835681599 1.000000000 +Br S + 0.590847788 1.000000000 +Br S + 0.288632184 1.000000000 +Br S + 0.121533805 1.000000000 +Br S + 0.040511268 1.000000000 +Br P +26566.476579000 0.000062074 + 6290.508856600 0.000551316 + 2043.317841000 0.003168011 + 781.672210070 0.013816597 + 331.510789450 0.048018540 + 151.091986670 0.131620152 + 72.395278166 0.268600522 + 35.869510844 0.368273911 + 18.139906191 0.271086129 + 9.046668894 0.076215339 +Br P + 253.718221460 -0.001372917 + 97.250818058 -0.010393811 + 42.034897960 -0.032204215 + 9.968567355 0.242247701 + 4.939585475 0.535578684 +Br P + 2.438284547 1.000000000 +Br P + 1.180000000 1.000000000 +Br P + 0.510475650 1.000000000 +Br P + 0.212158519 1.000000000 +Br P + 0.083943605 1.000000000 +Br P + 0.027981202 1.000000000 +Br D + 601.444344840 0.000627837 + 180.857186400 0.005720516 + 69.986806340 0.029002522 + 30.324710300 0.096446990 + 14.027909238 0.220658259 + 6.651170208 0.336576424 + 3.135416834 0.348720406 +Br D + 1.439359184 1.000000000 +Br D + 0.593504414 1.000000000 +Br D + 0.230000000 1.000000000 +Br F + 12.703062423 1.000000000 +Br F + 4.008345567 1.000000000 +Br F + 0.340700000 1.000000000 +Br F + 0.825700000 1.000000000 +Br G + 0.649100000 1.000000000 +#BASIS SET: (25s,21p,10d,4f,1g) -> [12s,8p,4d,4f,1g] +Kr S +11713823.007999999 0.000005692 +1755253.397900000 0.000044214 +399717.419240000 0.000232278 +113285.792600000 0.000979737 +36977.205293000 0.003553763 +13355.036580000 0.011468673 + 5210.901298800 0.033241627 + 2162.113702000 0.085620726 + 943.292910230 0.187087669 + 429.207243310 0.314975833 + 202.407208400 0.334061910 +Kr S + 3260.498552100 0.007309151 + 1011.106971600 0.074040355 + 392.443592730 0.354149622 + 173.217021320 0.801882861 +Kr S + 96.619988467 1.000000000 +Kr S + 38.158284867 1.000000000 +Kr S + 18.959517570 1.000000000 +Kr S + 9.250599620 1.000000000 +Kr S + 4.348651762 1.000000000 +Kr S + 2.038032421 1.000000000 +Kr S + 0.691101525 1.000000000 +Kr S + 0.335060651 1.000000000 +Kr S + 0.140744411 1.000000000 +Kr S + 0.046914804 1.000000000 +Kr P +28609.335767000 0.000060526 + 6773.123636400 0.000537863 + 2199.801107900 0.003093536 + 841.502015900 0.013514318 + 356.921102880 0.047090087 + 162.711743510 0.129603704 + 78.004264994 0.266074356 + 38.682579997 0.367758512 + 19.589158685 0.274069035 + 9.799086342 0.078773352 +Kr P + 261.377868690 -0.001639721 + 100.099321460 -0.012034798 + 44.012139363 -0.034891485 + 10.854010739 0.252126506 + 5.435193018 0.574007818 +Kr P + 2.706280554 1.000000000 +Kr P + 1.319563341 1.000000000 +Kr P + 0.580044560 1.000000000 +Kr P + 0.243299763 1.000000000 +Kr P + 0.096823725 1.000000000 +Kr P + 0.032274575 1.000000000 +Kr D + 665.350573860 0.000595887 + 200.179953660 0.005459426 + 77.545085570 0.027980992 + 33.677854345 0.094119166 + 15.624928334 0.218252156 + 7.442786742 0.337399712 + 3.533607353 0.351414189 +Kr D + 1.636372514 1.000000000 +Kr D + 0.678456847 1.000000000 +Kr D + 0.270000000 1.000000000 +Kr F + 14.180116992 1.000000000 +Kr F + 4.539318368 1.000000000 +Kr F + 0.413000000 1.000000000 +Kr F + 0.955700000 1.000000000 +Kr G + 0.739500000 1.000000000 +#BASIS SET: (9s,9p,5d,3f) -> [8s,6p,4d,3f] +Rb S + 7.474461804 0.269993910 + 6.729618059 -0.426249895 +Rb S + 2.782288344 1.000000000 +Rb S + 0.534945446 1.000000000 +Rb S + 0.225229593 1.000000000 +Rb S + 0.050765580 1.000000000 +Rb S + 0.026940282 1.000000000 +Rb S + 0.013051395 1.000000000 +Rb S + 0.004350465 1.000000000 +Rb P + 5.999896073 0.054568550 + 3.204078471 -0.264477925 + 0.869919799 0.500335060 + 0.441041697 0.752434493 +Rb P + 0.221398982 1.000000000 +Rb P + 0.106790397 1.000000000 +Rb P + 0.033292659 1.000000000 +Rb P + 0.012847004 1.000000000 +Rb P + 0.004282335 1.000000000 +Rb D + 4.653065524 -0.001165339 + 0.449140337 0.155842971 +Rb D + 0.100895772 1.000000000 +Rb D + 0.027432281 1.000000000 +Rb D + 0.009535363 1.000000000 +Rb F + 0.076580000 1.000000000 +Rb F + 0.487440000 1.000000000 +Rb F + 1.184480000 1.000000000 +#BASIS SET: (9s,9p,5d,3f) -> [8s,6p,4d,3f] +Sr S + 11.000000000 -0.261570310 + 9.900000000 0.364466684 +Sr S + 2.877117821 1.000000000 +Sr S + 0.633649878 1.000000000 +Sr S + 0.285887397 1.000000000 +Sr S + 0.061938541 1.000000000 +Sr S + 0.031237519 1.000000000 +Sr S + 0.016266139 1.000000000 +Sr S + 0.005422046 1.000000000 +Sr P + 7.623349979 0.071548409 + 3.664307544 -0.442322622 + 0.978096482 0.556907827 + 0.778152534 0.634373489 +Sr P + 0.406663168 1.000000000 +Sr P + 0.187254559 1.000000000 +Sr P + 0.056304594 1.000000000 +Sr P + 0.021826702 1.000000000 +Sr P + 0.007275567 1.000000000 +Sr D + 4.300364813 -0.004356775 + 0.848765515 0.131764779 +Sr D + 0.292005623 1.000000000 +Sr D + 0.094733991 1.000000000 +Sr D + 0.030479894 1.000000000 +Sr F + 0.109400000 1.000000000 +Sr F + 0.540800000 1.000000000 +Sr F + 1.346000000 1.000000000 +#BASIS SET: (9s,9p,7d,3f,2g) -> [8s,6p,4d,3f,2g] +Y S + 12.000000000 -0.274458700 + 10.800000000 0.379954687 +Y S + 3.100737220 1.000000000 +Y S + 0.741554276 1.000000000 +Y S + 0.341767758 1.000000000 +Y S + 0.079428797 1.000000000 +Y S + 0.043308337 1.000000000 +Y S + 0.021593225 1.000000000 +Y S + 0.007197742 1.000000000 +Y P + 8.033613514 0.073041700 + 4.018172348 -0.416104362 + 1.105210589 0.554518973 + 0.832193167 0.623071961 +Y P + 0.447626767 1.000000000 +Y P + 0.205233471 1.000000000 +Y P + 0.055045562 1.000000000 +Y P + 0.022603027 1.000000000 +Y P + 0.007534342 1.000000000 +Y D + 13.755105347 0.002383058 + 3.962990855 -0.025068021 + 1.342744976 0.223489919 + 0.625792481 0.552379298 +Y D + 0.276323640 1.000000000 +Y D + 0.117069878 1.000000000 +Y D + 0.046601501 1.000000000 +Y F + 0.762910000 1.000000000 +Y F + 0.265150000 1.000000000 +Y F + 0.092150000 1.000000000 +Y G + 0.302500000 1.000000000 +Y G + 0.114740000 1.000000000 +#BASIS SET: (9s,9p,7d,3f,2g) -> [8s,6p,4d,3f,2g] +Zr S + 13.000000000 0.302190520 + 11.750000000 -0.411450569 +Zr S + 3.367908503 1.000000000 +Zr S + 0.838132574 1.000000000 +Zr S + 0.390940818 1.000000000 +Zr S + 0.121651040 1.000000000 +Zr S + 0.068995924 1.000000000 +Zr S + 0.028131941 1.000000000 +Zr S + 0.009377314 1.000000000 +Zr P + 8.663996210 0.073773984 + 4.410956615 -0.400227471 + 1.236013387 0.549472336 + 0.874458206 0.619377214 +Zr P + 0.477138876 1.000000000 +Zr P + 0.217648453 1.000000000 +Zr P + 0.057837164 1.000000000 +Zr P + 0.020242457 1.000000000 +Zr P + 0.006747486 1.000000000 +Zr D + 14.106535710 0.002928555 + 5.059747181 -0.019680100 + 1.434049031 0.247639123 + 0.659331291 0.535727350 +Zr D + 0.288949524 1.000000000 +Zr D + 0.121607319 1.000000000 +Zr D + 0.048470078 1.000000000 +Zr F + 1.141710000 1.000000000 +Zr F + 0.392610000 1.000000000 +Zr F + 0.135010000 1.000000000 +Zr G + 0.530730000 1.000000000 +Zr G + 0.189690000 1.000000000 +#BASIS SET: (9s,9p,7d,3f,2g) -> [8s,6p,4d,3f,2g] +Nb S + 13.500000000 -0.324106069 + 12.200000000 0.447733338 +Nb S + 3.716927405 1.000000000 +Nb S + 0.906524881 1.000000000 +Nb S + 0.415776061 1.000000000 +Nb S + 0.110425113 1.000000000 +Nb S + 0.062821821 1.000000000 +Nb S + 0.028016290 1.000000000 +Nb S + 0.009338763 1.000000000 +Nb P + 9.309809172 0.073705484 + 4.817868297 -0.382344567 + 1.363283838 0.549878218 + 0.906475262 0.619310358 +Nb P + 0.500895631 1.000000000 +Nb P + 0.227932794 1.000000000 +Nb P + 0.060000000 1.000000000 +Nb P + 0.020600000 1.000000000 +Nb P + 0.006866667 1.000000000 +Nb D + 17.364404474 0.002641353 + 5.368038585 -0.020806370 + 1.658608907 0.245556371 + 0.781214614 0.536514996 +Nb D + 0.348742348 1.000000000 +Nb D + 0.148445405 1.000000000 +Nb D + 0.059334919 1.000000000 +Nb F + 1.536050000 1.000000000 +Nb F + 0.522700000 1.000000000 +Nb F + 0.177870000 1.000000000 +Nb G + 0.783180000 1.000000000 +Nb G + 0.264640000 1.000000000 +#BASIS SET: (10s,9p,7d,3f,2g) -> [8s,6p,4d,3f,2g] +Mo S + 15.000000000 0.057082903 + 13.500000000 -0.668247993 + 12.571764111 0.755211462 +Mo S + 4.130434235 1.000000000 +Mo S + 0.964781133 1.000000000 +Mo S + 0.437366490 1.000000000 +Mo S + 0.113186055 1.000000000 +Mo S + 0.057579424 1.000000000 +Mo S + 0.027018151 1.000000000 +Mo S + 0.009006050 1.000000000 +Mo P + 9.108734344 0.101921253 + 5.349547663 -0.384602795 + 1.487019660 0.534571347 + 0.905854738 0.617241171 +Mo P + 0.501412402 1.000000000 +Mo P + 0.232863181 1.000000000 +Mo P + 0.062000000 1.000000000 +Mo P + 0.021000000 1.000000000 +Mo P + 0.007000000 1.000000000 +Mo D + 17.215377137 0.003014748 + 5.849691687 -0.028923836 + 1.823296725 0.253986420 + 0.869702331 0.527256039 +Mo D + 0.394616976 1.000000000 +Mo D + 0.170841412 1.000000000 +Mo D + 0.069272820 1.000000000 +Mo F + 1.946250000 1.000000000 +Mo F + 0.655450000 1.000000000 +Mo F + 0.220740000 1.000000000 +Mo G + 1.059800000 1.000000000 +Mo G + 0.339580000 1.000000000 +#BASIS SET: (10s,9p,7d,4f,2g) -> [8s,6p,4d,4f,2g] +Tc S + 15.000000000 -0.313492216 + 13.500000000 0.447936188 + 7.102252512 0.020051787 +Tc S + 4.441599504 1.000000000 +Tc S + 1.066012785 1.000000000 +Tc S + 0.485685597 1.000000000 +Tc S + 0.126549655 1.000000000 +Tc S + 0.066997954 1.000000000 +Tc S + 0.029822105 1.000000000 +Tc S + 0.009940702 1.000000000 +Tc P + 10.298029968 0.083867175 + 5.721379278 -0.362469579 + 1.629606399 0.536494638 + 0.975286232 0.618372125 +Tc P + 0.539976257 1.000000000 +Tc P + 0.251720254 1.000000000 +Tc P + 0.064000000 1.000000000 +Tc P + 0.021500000 1.000000000 +Tc P + 0.007166667 1.000000000 +Tc D + 18.617708386 0.002705678 + 5.836980397 -0.035968646 + 2.092197944 0.213348515 + 1.014811720 0.457139720 +Tc D + 0.461542155 1.000000000 +Tc D + 0.197950710 1.000000000 +Tc D + 0.078619872 1.000000000 +Tc F + 2.372400000 1.000000000 +Tc F + 0.790800000 1.000000000 +Tc F + 0.263600000 1.000000000 +Tc F + 0.087870000 1.000000000 +Tc G + 1.360650000 1.000000000 +Tc G + 0.414530000 1.000000000 +#BASIS SET: (10s,9p,7d,4f,2g) -> [8s,6p,4d,4f,2g] +Ru S + 15.000000000 0.402057070 + 13.500000000 -0.594171674 + 7.213086853 0.125410329 +Ru S + 4.540590123 1.000000000 +Ru S + 1.190497372 1.000000000 +Ru S + 0.543075316 1.000000000 +Ru S + 0.137005630 1.000000000 +Ru S + 0.073396375 1.000000000 +Ru S + 0.031250715 1.000000000 +Ru S + 0.010416905 1.000000000 +Ru P + 11.388100061 0.055871462 + 6.159100567 -0.258084468 + 1.732043106 0.429242653 + 1.019485740 0.433133530 +Ru P + 0.581314191 1.000000000 +Ru P + 0.272905303 1.000000000 +Ru P + 0.066000000 1.000000000 +Ru P + 0.022000000 1.000000000 +Ru P + 0.007333333 1.000000000 +Ru D + 18.598247778 0.003155686 + 6.788377375 -0.034551060 + 2.247079767 0.217085662 + 1.088419543 0.428341353 +Ru D + 0.497878929 1.000000000 +Ru D + 0.214819683 1.000000000 +Ru D + 0.085666751 1.000000000 +Ru F + 2.824660000 1.000000000 +Ru F + 0.943140000 1.000000000 +Ru F + 0.314910000 1.000000000 +Ru F + 0.105150000 1.000000000 +Ru G + 1.708940000 1.000000000 +Ru G + 0.538730000 1.000000000 +#BASIS SET: (10s,9p,7d,4f,2g) -> [8s,6p,4d,4f,2g] +Rh S + 15.000000000 0.502580591 + 13.500000000 -0.764332779 + 7.405111610 0.311452907 +Rh S + 4.513169643 1.000000000 +Rh S + 1.323597742 1.000000000 +Rh S + 0.609541445 1.000000000 +Rh S + 0.189071928 1.000000000 +Rh S + 0.089080451 1.000000000 +Rh S + 0.034131568 1.000000000 +Rh S + 0.011377189 1.000000000 +Rh P + 11.839425278 0.059787419 + 6.695365264 -0.247434541 + 1.833361629 0.429870032 + 1.026793177 0.425473133 +Rh P + 0.580717670 1.000000000 +Rh P + 0.279077533 1.000000000 +Rh P + 0.067108955 1.000000000 +Rh P + 0.022101542 1.000000000 +Rh P + 0.007367181 1.000000000 +Rh D + 26.341167176 0.002062316 + 7.870946271 -0.017239329 + 2.598997094 0.172848394 + 1.261343575 0.362821023 +Rh D + 0.575784080 1.000000000 +Rh D + 0.247251749 1.000000000 +Rh D + 0.097531210 1.000000000 +Rh F + 3.273910000 1.000000000 +Rh F + 1.094990000 1.000000000 +Rh F + 0.366230000 1.000000000 +Rh F + 0.122490000 1.000000000 +Rh G + 2.029890000 1.000000000 +Rh G + 0.662940000 1.000000000 +#BASIS SET: (10s,9p,7d,4f,2g) -> [8s,6p,4d,4f,2g] +Pd S + 15.262399331 0.441457275 + 13.721983176 -0.702930060 + 4.844828627 0.360953901 +Pd S + 8.730932659 1.000000000 +Pd S + 1.435756409 1.000000000 +Pd S + 0.660884337 1.000000000 +Pd S + 0.208972128 1.000000000 +Pd S + 0.091936736 1.000000000 +Pd S + 0.034733480 1.000000000 +Pd S + 0.011577827 1.000000000 +Pd P + 12.585237008 0.060002004 + 7.205810484 -0.240221831 + 1.955870564 0.434249401 + 1.053441862 0.420844361 +Pd P + 0.598093896 1.000000000 +Pd P + 0.303624113 1.000000000 +Pd P + 0.088000000 1.000000000 +Pd P + 0.030000000 1.000000000 +Pd P + 0.010000000 1.000000000 +Pd D + 28.840985892 0.002113147 + 8.458416344 -0.017913195 + 2.864894175 0.171655077 + 1.396648885 0.361492512 +Pd D + 0.639216772 1.000000000 +Pd D + 0.275023198 1.000000000 +Pd D + 0.108299401 1.000000000 +Pd F + 3.720000000 1.000000000 +Pd F + 1.246290000 1.000000000 +Pd F + 0.417540000 1.000000000 +Pd F + 0.139890000 1.000000000 +Pd G + 2.323450000 1.000000000 +Pd G + 0.787150000 1.000000000 +#BASIS SET: (11s,9p,7d,4f,2g) -> [8s,6p,4d,4f,2g] +Ag S + 256.508983810 0.000732151 + 19.000000000 -0.147069838 + 14.129749737 0.479148818 + 9.484059977 -0.269308017 +Ag S + 5.581268290 1.000000000 +Ag S + 1.476375330 1.000000000 +Ag S + 0.661845843 1.000000000 +Ag S + 0.153821717 1.000000000 +Ag S + 0.079534249 1.000000000 +Ag S + 0.032408625 1.000000000 +Ag S + 0.010802875 1.000000000 +Ag P + 13.350389537 0.062479152 + 7.716330247 -0.243986882 + 2.086453522 0.454397584 + 1.057780573 0.476074853 +Ag P + 0.525644277 1.000000000 +Ag P + 0.236949089 1.000000000 +Ag P + 0.066457980 1.000000000 +Ag P + 0.021864839 1.000000000 +Ag P + 0.007288280 1.000000000 +Ag D + 32.147961274 0.003456468 + 9.032372531 -0.028135297 + 3.167354085 0.269994860 + 1.551938114 0.576667678 +Ag D + 0.713102840 1.000000000 +Ag D + 0.307497416 1.000000000 +Ag D + 0.120943042 1.000000000 +Ag F + 4.163110000 1.000000000 +Ag F + 1.397110000 1.000000000 +Ag F + 0.468860000 1.000000000 +Ag F + 0.157350000 1.000000000 +Ag G + 2.589600000 1.000000000 +Ag G + 0.911350000 1.000000000 +#BASIS SET: (11s,9p,7d,4f,2g) -> [8s,6p,4d,4f,2g] +Cd S + 269.300162890 0.000626889 + 18.554269093 -0.434566161 + 16.729943183 0.660430724 + 11.768546646 -0.117935133 +Cd S + 6.181660443 1.000000000 +Cd S + 1.577574399 1.000000000 +Cd S + 0.718579812 1.000000000 +Cd S + 0.164331384 1.000000000 +Cd S + 0.076794159 1.000000000 +Cd S + 0.034377200 1.000000000 +Cd S + 0.011459067 1.000000000 +Cd P + 14.107678180 0.070307291 + 8.275004071 -0.264748180 + 2.250733832 0.474948511 + 1.191497024 0.463270208 +Cd P + 0.660412577 1.000000000 +Cd P + 0.338044038 1.000000000 +Cd P + 0.096004038 1.000000000 +Cd P + 0.033681030 1.000000000 +Cd P + 0.011227010 1.000000000 +Cd D + 35.689192548 0.004445591 + 9.340797161 -0.039185352 + 3.592265914 0.312359721 + 1.798067698 0.711637396 +Cd D + 0.848300578 1.000000000 +Cd D + 0.378464928 1.000000000 +Cd D + 0.154201016 1.000000000 +Cd F + 4.768990000 1.000000000 +Cd F + 1.598130000 1.000000000 +Cd F + 0.535550000 1.000000000 +Cd F + 0.179470000 1.000000000 +Cd G + 2.941420000 1.000000000 +Cd G + 1.037100000 1.000000000 +#BASIS SET: (18s,15p,11d,4f,1g) -> [8s,7p,4d,4f,1g] +In S + 8931.840000000 0.000019000 + 1352.220000000 0.000131000 + 303.393000000 0.000478000 + 45.122900000 0.011708000 + 28.182200000 -0.087330000 + 17.604800000 0.259577000 + 6.940580000 -0.628471000 + 4.333770000 -0.158718000 + 1.986840000 0.674404000 +In S + 20.245544208 0.029650296 + 11.072298416 -0.147453727 + 2.492923892 0.532320620 +In S + 1.043867241 1.000000000 +In S + 0.532444842 1.000000000 +In S + 0.212113074 1.000000000 +In S + 0.095475197 1.000000000 +In S + 0.042357645 1.000000000 +In S + 0.014119215 1.000000000 +In P + 129.233000000 0.000279000 + 29.628400000 -0.006171000 + 18.521100000 0.046912000 + 8.285360000 -0.239904000 + 2.499390000 0.429811000 + 1.322160000 0.486101000 + 0.688707000 0.222037000 +In P + 13.248633034 -0.018203005 + 3.024016126 0.314769395 + 1.080544838 0.719196481 +In P + 0.333535815 1.000000000 +In P + 0.154037604 1.000000000 +In P + 0.065770425 1.000000000 +In P + 0.027642180 1.000000000 +In P + 0.009214060 1.000000000 +In D + 131.811318200 0.000222815 + 37.030875816 0.001933131 + 11.378665218 -0.017870304 + 6.448821209 0.022953424 + 3.487875222 0.175367478 + 1.991233757 0.292888306 + 1.130661021 0.310189609 + 0.630748429 0.242476516 +In D + 0.338564639 1.000000000 +In D + 0.170261988 1.000000000 +In D + 0.069200000 1.000000000 +In F + 0.392100000 1.000000000 +In F + 0.156000000 1.000000000 +In F + 1.398320000 1.000000000 +In F + 4.194960000 1.000000000 +In G + 0.341900000 1.000000000 +#BASIS SET: (18s,15p,11d,4f,1g) -> [8s,7p,4d,4f,1g] +Sn S +11606.900000000 0.000029000 + 1754.800000000 0.000206000 + 397.178000000 0.000807000 + 90.299000000 0.002471000 + 31.489000000 -0.040025000 + 19.668500000 0.163152000 + 7.067590000 -0.556983000 + 4.414900000 -0.169932000 + 2.163560000 0.651028000 +Sn S + 20.197961274 0.022393937 + 10.880108426 -0.143307648 + 2.774538703 0.532785271 +Sn S + 1.144097774 1.000000000 +Sn S + 0.585500563 1.000000000 +Sn S + 0.253170898 1.000000000 +Sn S + 0.115994616 1.000000000 +Sn S + 0.052233584 1.000000000 +Sn S + 0.017411195 1.000000000 +Sn P + 195.495000000 0.000258000 + 18.256300000 0.044341000 + 11.409400000 -0.109142000 + 6.905670000 -0.138606000 + 2.982060000 0.343743000 + 1.608430000 0.518271000 + 0.831767000 0.278706000 +Sn P + 13.304065745 -0.020694775 + 3.419350362 0.336545930 + 1.238289957 0.713977571 +Sn P + 0.392653003 1.000000000 +Sn P + 0.193130597 1.000000000 +Sn P + 0.086443519 1.000000000 +Sn P + 0.037350685 1.000000000 +Sn P + 0.012450228 1.000000000 +Sn D + 143.821341990 0.000261656 + 41.039940764 0.002156212 + 11.508999207 -0.024771287 + 8.431261282 0.029022163 + 4.018000135 0.161713446 + 2.312202184 0.292135216 + 1.316856251 0.322410373 + 0.737291267 0.246294330 +Sn D + 0.401094728 1.000000000 +Sn D + 0.205933545 1.000000000 +Sn D + 0.086600000 1.000000000 +Sn F + 0.431500000 1.000000000 +Sn F + 0.177200000 1.000000000 +Sn F + 1.591540000 1.000000000 +Sn F + 4.798889393 1.000000000 +Sn G + 0.377400000 1.000000000 +#BASIS SET: (18s,15p,11d,4f,1g) -> [8s,7p,4d,4f,1g] +Sb S +12339.316555000 0.000038545 + 1854.704327100 0.000277022 + 418.444417720 0.001116192 + 96.965111109 0.002882806 + 28.537960267 -0.060556405 + 17.862907144 0.279888353 + 8.454175481 -0.547484794 + 5.281398131 -0.303362897 + 2.319461863 0.680932787 +Sb S + 25.336266601 0.022414355 + 12.477043309 -0.147378118 + 3.072314274 0.532784688 +Sb S + 1.216751208 1.000000000 +Sb S + 0.601747747 1.000000000 +Sb S + 0.283239364 1.000000000 +Sb S + 0.132217657 1.000000000 +Sb S + 0.060986719 1.000000000 +Sb S + 0.020328906 1.000000000 +Sb P + 162.893000000 0.000375000 + 30.399600000 -0.004798000 + 19.000400000 0.054731000 + 9.322560000 -0.255284000 + 3.016680000 0.345377000 + 1.862190000 0.404833000 + 1.103310000 0.325922000 +Sb P + 12.665326113 -0.020694789 + 3.347344288 0.268784110 + 1.172215897 0.725905240 +Sb P + 0.588867455 1.000000000 +Sb P + 0.250142496 1.000000000 +Sb P + 0.111201611 1.000000000 +Sb P + 0.048206685 1.000000000 +Sb P + 0.016068895 1.000000000 +Sb D + 142.617900510 0.000346917 + 40.920334292 0.002741758 + 10.854520545 -0.033847404 + 8.392645772 0.042753986 + 4.180687802 0.165450994 + 2.534647412 0.268219797 + 1.517545555 0.314820773 + 0.867996260 0.254859137 +Sb D + 0.473230707 1.000000000 +Sb D + 0.241117632 1.000000000 +Sb D + 0.100800000 1.000000000 +Sb F + 0.484900000 1.000000000 +Sb F + 0.204900000 1.000000000 +Sb F + 1.788060000 1.000000000 +Sb F + 5.626558136 1.000000000 +Sb G + 0.423400000 1.000000000 +#BASIS SET: (18s,15p,11d,4f,1g) -> [8s,7p,4d,4f,1g] +Te S +15746.300000000 0.000054000 + 2369.250000000 0.000398000 + 535.860000000 0.001662000 + 141.885000000 0.003636000 + 27.819700000 -0.058427000 + 17.387900000 0.366520000 + 10.865600000 -0.397589000 + 6.568850000 -0.519175000 + 2.401390000 0.687652000 +Te S + 29.383253023 0.030079778 + 15.946408003 -0.136316309 + 3.667990263 0.534675740 +Te S + 1.286544158 1.000000000 +Te S + 0.635335947 1.000000000 +Te S + 0.298077862 1.000000000 +Te S + 0.140612487 1.000000000 +Te S + 0.065660656 1.000000000 +Te S + 0.021886885 1.000000000 +Te P + 750.222000000 0.000052000 + 163.961000000 0.000410000 + 16.922700000 0.083387000 + 10.575500000 -0.268212000 + 5.704620000 -0.022932000 + 2.980220000 0.495548000 + 1.519700000 0.514522000 +Te P + 13.925457258 -0.021336842 + 4.232376665 0.224339616 + 1.454763073 0.731985282 +Te P + 0.755287837 1.000000000 +Te P + 0.318294512 1.000000000 +Te P + 0.137218309 1.000000000 +Te P + 0.057099171 1.000000000 +Te P + 0.019033057 1.000000000 +Te D + 146.307271190 0.000438160 + 42.243859354 0.003355931 + 9.915537775 -0.111571868 + 8.994964361 0.132695696 + 4.137662843 0.215740448 + 2.365933943 0.325836795 + 1.373614186 0.306859181 + 0.798463792 0.194452412 +Te D + 0.456851754 1.000000000 +Te D + 0.250227480 1.000000000 +Te D + 0.115600000 1.000000000 +Te F + 0.518400000 1.000000000 +Te F + 0.213500000 1.000000000 +Te F + 1.934780000 1.000000000 +Te F + 5.804340000 1.000000000 +Te G + 0.429400000 1.000000000 +#BASIS SET: (18s,15p,11d,4f,1g) -> [8s,7p,4d,4f,1g] +I S +16788.400000000 0.000041000 + 2526.640000000 0.000303000 + 571.984000000 0.001247000 + 150.434000000 0.002659000 + 29.540500000 -0.053190000 + 18.457100000 0.340096000 + 11.528600000 -0.352355000 + 7.082890000 -0.541385000 + 2.504050000 0.715749000 +I S + 25.058617933 0.040897754 + 15.621979372 -0.142696682 + 3.353632516 0.529163193 +I S + 1.354014478 1.000000000 +I S + 0.674304727 1.000000000 +I S + 0.327271369 1.000000000 +I S + 0.157493641 1.000000000 +I S + 0.074377728 1.000000000 +I S + 0.024792576 1.000000000 +I P + 656.274000000 0.000091000 + 149.232000000 0.000613000 + 19.015300000 0.059923000 + 10.737800000 -0.249258000 + 6.442080000 -0.004375000 + 3.092030000 0.513999000 + 1.578740000 0.507213000 +I P + 15.660511893 -0.022143804 + 4.925066981 0.235180644 + 1.669231998 0.731539255 +I P + 0.778178982 1.000000000 +I P + 0.356088437 1.000000000 +I P + 0.154932426 1.000000000 +I P + 0.064666212 1.000000000 +I P + 0.021555404 1.000000000 +I D + 318.224077760 0.000109517 + 95.810227352 0.000919191 + 35.322295259 0.004791694 + 13.107447819 -0.016280460 + 6.294915299 0.090889609 + 3.682610120 0.274835438 + 2.085895065 0.360679016 + 1.164434234 0.283840022 +I D + 0.631806131 1.000000000 +I D + 0.322150847 1.000000000 +I D + 0.134900000 1.000000000 +I F + 0.587800000 1.000000000 +I F + 0.250000000 1.000000000 +I F + 2.178000000 1.000000000 +I F + 6.425361360 1.000000000 +I G + 0.473900000 1.000000000 +#BASIS SET: (18s,15p,11d,4f,1g) -> [8s,7p,4d,4f,1g] +Xe S +18774.300000000 0.000068000 + 2824.810000000 0.000501000 + 640.088000000 0.002097000 + 172.616000000 0.004493000 + 29.516900000 -0.047151000 + 18.444800000 0.374033000 + 11.523800000 -0.512826000 + 6.618900000 -0.478624000 + 2.995520000 0.596471000 +Xe S + 27.052171835 0.111896120 + 20.940622415 -0.240554227 + 6.002459107 0.514520762 +Xe S + 1.653258654 1.000000000 +Xe S + 0.875538893 1.000000000 +Xe S + 0.410336167 1.000000000 +Xe S + 0.194935858 1.000000000 +Xe S + 0.090171093 1.000000000 +Xe S + 0.030057031 1.000000000 +Xe P + 613.331000000 0.000138000 + 141.710000000 0.000853000 + 20.310600000 0.055024000 + 11.033100000 -0.252988000 + 6.895130000 0.009746000 + 3.241660000 0.526797000 + 1.665350000 0.501832000 +Xe P + 18.388908413 -0.024514446 + 6.113904543 0.252656697 + 1.872981569 0.729383290 +Xe P + 0.820046660 1.000000000 +Xe P + 0.395526483 1.000000000 +Xe P + 0.174455098 1.000000000 +Xe P + 0.073389993 1.000000000 +Xe P + 0.024463331 1.000000000 +Xe D + 315.661068650 0.000142356 + 95.553873651 0.001170788 + 35.451236301 0.005878316 + 13.153211283 -0.016764226 + 6.384732956 0.115584216 + 3.696816641 0.303759197 + 2.097607036 0.360377268 + 1.195124662 0.248134344 +Xe D + 0.684317253 1.000000000 +Xe D + 0.377104802 1.000000000 +Xe D + 0.167600000 1.000000000 +Xe F + 0.661900000 1.000000000 +Xe F + 0.297900000 1.000000000 +Xe F + 2.432300000 1.000000000 +Xe F + 7.207739179 1.000000000 +Xe G + 0.527800000 1.000000000 +#BASIS SET: (9s,8p,5d,3f) -> [7s,6p,4d,3f] +Cs S + 5.868482952 0.129066318 + 4.374103886 -0.343804462 + 1.795120147 0.699373466 +Cs S + 0.378169411 1.000000000 +Cs S + 0.166246931 1.000000000 +Cs S + 0.027763176 1.000000000 +Cs S + 0.016113006 1.000000000 +Cs S + 0.010996109 1.000000000 +Cs S + 0.003665370 1.000000000 +Cs P + 4.274977572 0.045595317 + 1.963931624 -0.250311257 + 0.476663224 0.556601144 +Cs P + 0.217367188 1.000000000 +Cs P + 0.097276294 1.000000000 +Cs P + 0.026770518 1.000000000 +Cs P + 0.010845412 1.000000000 +Cs P + 0.003615137 1.000000000 +Cs D + 2.009104434 -0.003445318 + 0.357783515 0.226865960 +Cs D + 0.110705683 1.000000000 +Cs D + 0.033216215 1.000000000 +Cs D + 0.011409381 1.000000000 +Cs F + 0.070000000 1.000000000 +Cs F + 0.349330000 1.000000000 +Cs F + 0.846930000 1.000000000 +#BASIS SET: (9s,9p,5d,3f) -> [8s,6p,3d,3f] +Ba S + 5.700000000 1.329298200 + 5.204361247 -1.736749713 +Ba S + 2.147543728 1.000000000 +Ba S + 0.410336605 1.000000000 +Ba S + 0.183935328 1.000000000 +Ba S + 0.072521217 1.000000000 +Ba S + 0.034526335 1.000000000 +Ba S + 0.016157892 1.000000000 +Ba S + 0.005385964 1.000000000 +Ba P + 5.600000000 0.513850260 + 5.110487927 -0.705292389 + 2.500654480 0.428223298 + 0.519479953 -0.571259845 +Ba P + 0.245369948 1.000000000 +Ba P + 0.112560567 1.000000000 +Ba P + 0.034917622 1.000000000 +Ba P + 0.016320066 1.000000000 +Ba P + 0.005440022 1.000000000 +Ba D + 2.700000000 0.143720698 + 2.346074088 -0.195653473 + 0.395535426 0.299630586 +Ba D + 0.129679359 1.000000000 +Ba D + 0.040463067 1.000000000 +Ba F + 0.087880000 1.000000000 +Ba F + 0.365900000 1.000000000 +Ba F + 0.873100000 1.000000000 +#BASIS SET: (10s,9p,6d,3f,2g) -> [8s,6p,4d,3f,2g] +La S + 26.077272000 0.002319868 + 5.712783800 -0.297877196 + 4.405784800 0.700227225 +La S + 2.131532583 1.000000000 +La S + 0.493858090 1.000000000 +La S + 0.235956879 1.000000000 +La S + 0.063593490 1.000000000 +La S + 0.031545395 1.000000000 +La S + 0.015777655 1.000000000 +La S + 0.005259218 1.000000000 +La P + 6.000000000 -0.011397961 + 3.680819162 0.146750385 + 2.326546208 -0.355818192 + 0.643426296 0.458349552 +La P + 0.335842820 1.000000000 +La P + 0.165190519 1.000000000 +La P + 0.056715972 1.000000000 +La P + 0.022100825 1.000000000 +La P + 0.007366942 1.000000000 +La D + 1.200000000 -0.358034824 + 1.023952440 0.404837341 + 0.375084903 0.376496398 +La D + 0.171619402 1.000000000 +La D + 0.078780423 1.000000000 +La D + 0.035000048 1.000000000 +La F + 0.655800000 1.000000000 +La F + 0.256830000 1.000000000 +La F + 0.100580000 1.000000000 +La G + 0.332180000 1.000000000 +La G + 0.135380000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,6g,1h) -> [12s,10p,6d,5f,3g,1h] +Ce S +171849.790260000 0.000001391 +25914.633177000 0.000012503 + 6052.288902000 0.000046946 + 1677.929593700 0.000268108 + 558.238070600 0.000345477 + 164.614727510 0.002343801 +Ce S + 35.766725375 1.000000000 +Ce S + 24.718526220 1.000000000 +Ce S + 12.178336487 1.000000000 +Ce S + 2.972444476 1.000000000 +Ce S + 1.537297088 1.000000000 +Ce S + 0.665969067 1.000000000 +Ce S + 0.302075863 1.000000000 +Ce S + 0.075509807 1.000000000 +Ce S + 0.039293302 1.000000000 +Ce S + 0.016476593 1.000000000 +Ce S + 0.005492198 1.000000000 +Ce P + 3785.960000000 0.000005399 + 1037.031200000 0.000066079 + 362.051060000 0.000169964 + 126.430250000 0.001184158 + 31.945337000 -0.072085139 + 27.731995000 0.145541760 + 12.868416000 -0.343936650 + 7.442464400 0.844328300 + 3.775814900 0.604854470 +Ce P + 20.117639504 0.087252949 + 11.746760565 -0.275401808 +Ce P + 7.441451934 1.000000000 +Ce P + 1.946656045 1.000000000 +Ce P + 0.897609423 1.000000000 +Ce P + 0.431158795 1.000000000 +Ce P + 0.196448925 1.000000000 +Ce P + 0.067000000 1.000000000 +Ce P + 0.030000000 1.000000000 +Ce P + 0.010000000 1.000000000 +Ce D + 583.494899810 0.000051399 + 172.652732190 0.000341438 + 81.034651617 0.001287385 + 25.794016903 0.032703213 + 19.282413975 -0.067258421 + 5.868253329 0.318176030 +Ce D + 2.955312268 1.000000000 +Ce D + 1.421877728 1.000000000 +Ce D + 0.598706820 1.000000000 +Ce D + 0.226593525 1.000000000 +Ce D + 0.077067181 1.000000000 +Ce F + 147.709558200 0.002210904 + 51.341399859 0.029734959 + 22.778149203 0.133847607 + 11.017851441 0.298443104 + 5.637233793 0.498481845 + 2.961989133 0.625044019 +Ce F + 1.505995908 1.000000000 +Ce F + 0.716137460 1.000000000 +Ce F + 0.326588769 1.000000000 +Ce F + 0.135557389 1.000000000 +Ce G + 19.451800000 0.002199000 + 8.601300000 0.037428000 + 3.804900000 0.030378000 + 1.617600000 0.355664000 +Ce G + 0.636400000 1.000000000 +Ce G + 0.216400000 1.000000000 +Ce H + 1.200000000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,6g,1h) -> [12s,9p,6d,5f,3g,1h] +Pr S +171878.360050000 0.000002407 +25919.313047000 0.000021018 + 6043.046395300 0.000082006 + 1686.377156500 0.000433582 + 557.081787610 0.000687552 + 173.269617660 0.002819317 +Pr S + 37.508684318 1.000000000 +Pr S + 25.608333779 1.000000000 +Pr S + 12.761542401 1.000000000 +Pr S + 3.151371115 1.000000000 +Pr S + 1.638068878 1.000000000 +Pr S + 0.694249912 1.000000000 +Pr S + 0.313930188 1.000000000 +Pr S + 0.075158843 1.000000000 +Pr S + 0.039097150 1.000000000 +Pr S + 0.015986384 1.000000000 +Pr S + 0.005328795 1.000000000 +Pr P + 3786.244901900 0.000009895 + 1037.625996100 0.000092070 + 361.553340120 0.000296768 + 127.206481180 0.001659708 + 32.715092081 -0.050272562 + 28.054310656 0.117913491 + 13.070424120 -0.340119649 + 7.443125480 0.120949019 + 3.784942310 0.624529368 +Pr P + 24.161348285 0.064603471 + 11.607939226 -0.259192647 + 7.626500576 -0.081695616 +Pr P + 1.944946060 1.000000000 +Pr P + 0.897133012 1.000000000 +Pr P + 0.428767098 1.000000000 +Pr P + 0.196204660 1.000000000 +Pr P + 0.067000000 1.000000000 +Pr P + 0.030000000 1.000000000 +Pr P + 0.010000000 1.000000000 +Pr D + 604.976458370 0.000057616 + 176.127186980 0.000663599 + 78.533828265 0.000969533 + 41.783872577 0.007190569 + 14.529398706 -0.043547822 + 6.788774848 0.272641440 +Pr D + 3.367412254 1.000000000 +Pr D + 1.595462120 1.000000000 +Pr D + 0.672745227 1.000000000 +Pr D + 0.248082323 1.000000000 +Pr D + 0.082279537 1.000000000 +Pr F + 157.607132520 0.002159708 + 58.754840634 0.023389528 + 27.220518451 0.113122568 + 13.336409575 0.278070913 + 6.689124854 0.508397263 + 3.369876931 0.675510670 +Pr F + 1.694526981 1.000000000 +Pr F + 0.837286867 1.000000000 +Pr F + 0.398215240 1.000000000 +Pr F + 0.171748539 1.000000000 +Pr G + 19.873100000 0.005838000 + 8.910200000 0.043248000 + 3.997700000 0.072269000 + 1.728500000 0.347834000 +Pr G + 0.693600000 1.000000000 +Pr G + 0.241800000 1.000000000 +Pr H + 1.400000000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,6g,1h) -> [12s,9p,6d,5f,3g,1h] +Nd S +171860.722140000 0.000004620 +25925.918010000 0.000038356 + 6016.098565400 0.000163580 + 1702.878486100 0.000755863 + 555.819914960 0.001440511 + 185.456712420 0.003874897 +Nd S + 40.387764875 1.000000000 +Nd S + 26.419475488 1.000000000 +Nd S + 13.166099155 1.000000000 +Nd S + 3.444271698 1.000000000 +Nd S + 1.859311358 1.000000000 +Nd S + 0.737340493 1.000000000 +Nd S + 0.335166028 1.000000000 +Nd S + 0.076102074 1.000000000 +Nd S + 0.037665453 1.000000000 +Nd S + 0.015403095 1.000000000 +Nd S + 0.005134365 1.000000000 +Nd P + 3786.148702400 0.000016264 + 1039.432234900 0.000133345 + 360.784754540 0.000491942 + 128.053331990 0.002366240 + 33.613552007 -0.028586150 + 28.430203981 0.088757883 + 13.207452530 -0.331640863 + 7.449441340 0.162564218 + 3.796519366 0.630554225 +Nd P + 27.205211663 0.051615933 + 11.989542852 -0.232554513 + 7.458017576 -0.101471807 +Nd P + 1.945268930 1.000000000 +Nd P + 0.896846587 1.000000000 +Nd P + 0.420755947 1.000000000 +Nd P + 0.189401450 1.000000000 +Nd P + 0.067000000 1.000000000 +Nd P + 0.030000000 1.000000000 +Nd P + 0.010000000 1.000000000 +Nd D + 599.719624590 0.000087289 + 186.492010470 0.000816186 + 78.459243396 0.001607993 + 45.079408882 0.008129481 + 12.096127425 -0.051505339 + 7.261487649 0.301339378 +Nd D + 3.503024991 1.000000000 +Nd D + 1.677441378 1.000000000 +Nd D + 0.746675409 1.000000000 +Nd D + 0.234038965 1.000000000 +Nd D + 0.077755688 1.000000000 +Nd F + 157.129181240 0.002637535 + 58.663875986 0.026948128 + 27.234218522 0.129486289 + 13.305862464 0.307007409 + 6.726879959 0.530602056 + 3.379792763 0.699779317 +Nd F + 1.677005682 1.000000000 +Nd F + 0.836137103 1.000000000 +Nd F + 0.405374237 1.000000000 +Nd F + 0.171305859 1.000000000 +Nd G + 20.170000000 0.010358000 + 9.099900000 0.058619000 + 4.108500000 0.114435000 + 1.791400000 0.411489000 +Nd G + 0.725800000 1.000000000 +Nd G + 0.256200000 1.000000000 +Nd H + 1.600000000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,6g,1h) -> [12s,9p,6d,5f,3g,1h] +Pm S +171857.151030000 0.000009303 +25926.773825000 0.000072493 + 6014.550263700 0.000340795 + 1704.297716900 0.001393866 + 553.622695750 0.003143210 + 186.360654410 0.005953874 +Pm S + 40.979326743 1.000000000 +Pm S + 26.943620151 1.000000000 +Pm S + 13.920657033 1.000000000 +Pm S + 3.512505809 1.000000000 +Pm S + 1.857781556 1.000000000 +Pm S + 0.739778006 1.000000000 +Pm S + 0.334865722 1.000000000 +Pm S + 0.076278739 1.000000000 +Pm S + 0.037612602 1.000000000 +Pm S + 0.015384156 1.000000000 +Pm S + 0.005128052 1.000000000 +Pm P + 3785.836598600 0.000018818 + 1040.622999300 0.000058349 + 359.725333340 0.000531979 + 129.497429940 0.001068277 + 33.998828377 0.005530005 + 28.652862979 0.015120864 + 13.632478963 -0.145814519 + 7.471537588 0.117487772 + 3.811701564 0.369906830 +Pm P + 27.458309393 0.053291266 + 12.656919738 -0.228324540 + 7.477068910 -0.071401072 +Pm P + 1.940089182 1.000000000 +Pm P + 0.897625772 1.000000000 +Pm P + 0.419059601 1.000000000 +Pm P + 0.188232181 1.000000000 +Pm P + 0.067000000 1.000000000 +Pm P + 0.030000000 1.000000000 +Pm P + 0.010000000 1.000000000 +Pm D + 595.740089250 0.000111958 + 193.096964650 0.001097004 + 80.046899000 0.003107967 + 41.801970074 0.011902527 + 9.284122204 -0.000048295 + 6.561879551 0.353130222 +Pm D + 3.176795216 1.000000000 +Pm D + 1.478769365 1.000000000 +Pm D + 0.595780369 1.000000000 +Pm D + 0.222080734 1.000000000 +Pm D + 0.075915004 1.000000000 +Pm F + 157.813454120 0.003155723 + 58.276131007 0.033249267 + 27.355505927 0.143530767 + 13.394670219 0.336319853 + 6.768275598 0.554124555 + 3.364199172 0.734926224 +Pm F + 1.678079461 1.000000000 +Pm F + 0.838255788 1.000000000 +Pm F + 0.407655420 1.000000000 +Pm F + 0.175427174 1.000000000 +Pm G + 20.494900000 0.011951000 + 9.310300000 0.056173000 + 4.235100000 0.118380000 + 1.860400000 0.339065000 +Pm G + 0.758500000 1.000000000 +Pm G + 0.269200000 1.000000000 +Pm H + 1.800000000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,6g,1h) -> [12s,10p,6d,5f,3g,1h] +Sm S +171856.233940000 0.000031669 +25929.375079000 0.000244682 + 6012.444816100 0.001183936 + 1706.681434000 0.004580982 + 551.879562350 0.011371307 + 187.305288560 0.016513945 +Sm S + 41.322643391 1.000000000 +Sm S + 27.203168827 1.000000000 +Sm S + 14.476914762 1.000000000 +Sm S + 3.598410574 1.000000000 +Sm S + 1.852938123 1.000000000 +Sm S + 0.744325583 1.000000000 +Sm S + 0.334617667 1.000000000 +Sm S + 0.076305944 1.000000000 +Sm S + 0.037600575 1.000000000 +Sm S + 0.015383903 1.000000000 +Sm S + 0.005127968 1.000000000 +Sm P + 3786.560989400 0.000040132 + 1041.955333400 0.000182558 + 359.245638560 0.001214912 + 130.342746530 0.003108866 + 34.579509652 0.023134181 + 28.758371513 0.024685574 + 13.753270553 -0.308443362 + 7.484540206 0.283595219 + 3.794556886 0.647839347 +Sm P + 29.129411520 0.053315473 + 13.169109456 -0.243668851 +Sm P + 8.025657861 1.000000000 +Sm P + 1.919764836 1.000000000 +Sm P + 0.893581225 1.000000000 +Sm P + 0.412789296 1.000000000 +Sm P + 0.183027231 1.000000000 +Sm P + 0.067000000 1.000000000 +Sm P + 0.030000000 1.000000000 +Sm P + 0.010000000 1.000000000 +Sm D + 595.900457130 0.000166490 + 194.020464590 0.001280130 + 82.125867945 0.005129116 + 36.941432471 0.018076914 + 9.351164146 0.080582146 + 5.991472567 0.342697883 +Sm D + 3.084764629 1.000000000 +Sm D + 1.475752339 1.000000000 +Sm D + 0.619451978 1.000000000 +Sm D + 0.220502378 1.000000000 +Sm D + 0.075903176 1.000000000 +Sm F + 158.133480000 0.003362508 + 58.144649000 0.034332441 + 27.363077000 0.142043820 + 13.558383000 0.318066560 + 6.721452600 0.534357260 + 3.344443000 0.625507420 +Sm F + 1.683555478 1.000000000 +Sm F + 0.839868063 1.000000000 +Sm F + 0.404523369 1.000000000 +Sm F + 0.175202692 1.000000000 +Sm G + 20.623400000 0.016405000 + 9.385500000 0.067551000 + 4.279000000 0.145472000 + 1.888300000 0.353223000 +Sm G + 0.774800000 1.000000000 +Sm G + 0.277600000 1.000000000 +Sm H + 2.000000000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,6g,1h) -> [12s,9p,6d,5f,3g,1h] +Eu S +171703.526970000 0.000031845 +25966.105557000 0.000245660 + 5930.249762800 0.001214601 + 1719.568854400 0.004340077 + 565.003991300 0.010960518 + 191.291773710 0.015151811 +Eu S + 43.504035703 1.000000000 +Eu S + 29.057542821 1.000000000 +Eu S + 15.074759069 1.000000000 +Eu S + 3.790297284 1.000000000 +Eu S + 1.953509985 1.000000000 +Eu S + 0.771156225 1.000000000 +Eu S + 0.344864104 1.000000000 +Eu S + 0.077328980 1.000000000 +Eu S + 0.037255496 1.000000000 +Eu S + 0.015015258 1.000000000 +Eu S + 0.005005086 1.000000000 +Eu P + 3785.762208000 0.000047711 + 1043.223889100 0.000333133 + 359.669939320 0.001437235 + 130.236900260 0.005476812 + 34.669966058 0.023150755 + 28.890692197 0.024615513 + 13.798614535 -0.308187621 + 7.540923626 0.286884137 + 3.768803807 0.648677530 +Eu P + 28.234617606 0.051763277 + 12.907975318 -0.235994286 + 7.532860419 -0.030237997 +Eu P + 1.897253534 1.000000000 +Eu P + 0.881520661 1.000000000 +Eu P + 0.409878474 1.000000000 +Eu P + 0.180769939 1.000000000 +Eu P + 0.067000000 1.000000000 +Eu P + 0.030000000 1.000000000 +Eu P + 0.010000000 1.000000000 +Eu D + 599.474323830 0.000194213 + 202.269973540 0.001464648 + 80.126285434 0.006958031 + 35.424187234 0.021360363 + 9.485300782 0.116401002 + 5.910720331 0.340005575 +Eu D + 3.149995112 1.000000000 +Eu D + 1.520828236 1.000000000 +Eu D + 0.612402880 1.000000000 +Eu D + 0.226581693 1.000000000 +Eu D + 0.076230866 1.000000000 +Eu F + 158.747024990 0.003807482 + 58.145752582 0.038456526 + 27.246907819 0.156177513 + 13.541560933 0.335994805 + 6.717607766 0.554055431 + 3.319394343 0.625080213 +Eu F + 1.679064703 1.000000000 +Eu F + 0.845280809 1.000000000 +Eu F + 0.406241517 1.000000000 +Eu F + 0.176758975 1.000000000 +Eu G + 20.736600000 0.026516000 + 9.447900000 0.099066000 + 4.314900000 0.213378000 + 1.912100000 0.453713000 +Eu G + 0.789700000 1.000000000 +Eu G + 0.285900000 1.000000000 +Eu H + 2.200000000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,6g,1h) -> [12s,9p,6d,5f,3g,1h] +Gd S +171712.825100000 0.000044815 +25910.932888000 0.000342206 + 5959.033282600 0.001688510 + 1703.598096300 0.006158506 + 561.543085350 0.014480494 + 196.423179510 0.019350879 +Gd S + 44.755001380 1.000000000 +Gd S + 30.152999875 1.000000000 +Gd S + 16.005582884 1.000000000 +Gd S + 3.902419356 1.000000000 +Gd S + 1.966280117 1.000000000 +Gd S + 0.784913340 1.000000000 +Gd S + 0.350631770 1.000000000 +Gd S + 0.077533598 1.000000000 +Gd S + 0.037070769 1.000000000 +Gd S + 0.014978912 1.000000000 +Gd S + 0.004992971 1.000000000 +Gd P + 3786.646654600 0.000069156 + 1039.265827200 0.000409600 + 367.631391250 0.001973070 + 129.466003110 0.007052595 + 35.570767004 0.034064098 + 28.900601077 0.009091632 + 13.808878459 -0.297948062 + 7.562457250 0.317558258 + 3.749483219 0.650335841 +Gd P + 27.781089000 0.046604913 + 12.485307000 -0.247731130 + 7.717281400 0.000410424 +Gd P + 1.851711534 1.000000000 +Gd P + 0.880999195 1.000000000 +Gd P + 0.406526745 1.000000000 +Gd P + 0.176509164 1.000000000 +Gd P + 0.067000000 1.000000000 +Gd P + 0.030000000 1.000000000 +Gd P + 0.010000000 1.000000000 +Gd D + 628.776952710 0.000248613 + 204.626862100 0.001827739 + 83.313078183 0.008660094 + 35.555435698 0.029111198 + 12.005237375 0.079149835 + 6.444629191 0.376215361 +Gd D + 3.260866227 1.000000000 +Gd D + 1.566027387 1.000000000 +Gd D + 0.644701225 1.000000000 +Gd D + 0.240048949 1.000000000 +Gd D + 0.081180081 1.000000000 +Gd F + 163.882440000 0.003994365 + 59.712183000 0.040708872 + 27.508193000 0.173102550 + 13.135306000 0.379116610 + 6.293165700 0.594747030 + 2.927457500 0.675092200 +Gd F + 1.350017500 1.000000000 +Gd F + 1.066633100 1.000000000 +Gd F + 0.522059890 1.000000000 +Gd F + 0.208325990 1.000000000 +Gd G + 20.888200000 0.027073000 + 9.523300000 0.094174000 + 4.347600000 0.205201000 + 1.924100000 0.403979000 +Gd G + 0.792600000 1.000000000 +Gd G + 0.285500000 1.000000000 +Gd H + 2.400000000 1.000000000 +#BASIS SET: (18s,19p,11d,10f,6g,1h) -> [12s,9p,6d,5f,3g,1h] +Tb S +586481.525050000 0.000011499 +82154.792621000 0.000097353 +17791.430914000 0.000537043 + 4870.582290300 0.002217093 + 1546.697883300 0.007224249 + 540.755878880 0.016068309 + 194.644096580 0.019534564 +Tb S + 47.034541884 1.000000000 +Tb S + 29.928204424 1.000000000 +Tb S + 16.064893296 1.000000000 +Tb S + 3.982107398 1.000000000 +Tb S + 2.043573440 1.000000000 +Tb S + 0.764651225 1.000000000 +Tb S + 0.339439592 1.000000000 +Tb S + 0.070076672 1.000000000 +Tb S + 0.027881017 1.000000000 +Tb S + 0.011248635 1.000000000 +Tb S + 0.003749545 1.000000000 +Tb P + 3994.028775400 0.000086275 + 942.803079240 0.000634917 + 299.983955690 0.003502635 + 108.941018970 0.007679058 + 35.988395264 0.050643889 + 23.517283490 -0.038363736 + 13.796557366 -0.238200111 + 7.011948987 0.385584675 + 3.785063736 0.561069860 +Tb P + 23.550240785 0.043123946 + 14.227628751 -0.133455424 + 6.848962870 -0.019775979 +Tb P + 1.983025060 1.000000000 +Tb P + 0.940934194 1.000000000 +Tb P + 0.446728791 1.000000000 +Tb P + 0.203961762 1.000000000 +Tb P + 0.066189403 1.000000000 +Tb P + 0.029895159 1.000000000 +Tb P + 0.009965053 1.000000000 +Tb D + 638.253873810 0.000307717 + 205.512314160 0.002544708 + 78.755917987 0.013070282 + 33.270244698 0.040139648 + 12.418361832 0.098889488 + 6.401285928 0.382833533 +Tb D + 3.230927834 1.000000000 +Tb D + 1.539450834 1.000000000 +Tb D + 0.615864443 1.000000000 +Tb D + 0.223555570 1.000000000 +Tb D + 0.074250696 1.000000000 +Tb F + 166.097079550 0.004177282 + 59.992885657 0.041645838 + 27.843448956 0.170982033 + 13.056814540 0.385527182 + 5.965416993 0.591185924 + 2.728472739 0.581395160 +Tb F + 1.468557902 1.000000000 +Tb F + 1.227547206 1.000000000 +Tb F + 0.558266475 1.000000000 +Tb F + 0.223194572 1.000000000 +Tb G + 21.002100000 0.033082000 + 9.577300000 0.107475000 + 4.371600000 0.232278000 + 1.934300000 0.423897000 +Tb G + 0.796000000 1.000000000 +Tb G + 0.286600000 1.000000000 +Tb H + 2.600000000 1.000000000 +#BASIS SET: (18s,19p,11d,10f,6g,1h) -> [12s,9p,6d,5f,3g,1h] +Dy S +564101.589870000 0.000012808 +81740.159877000 0.000102472 +17796.408809000 0.000564806 + 4830.351291000 0.002368540 + 1536.958011100 0.007514606 + 546.602699160 0.015699699 + 201.070616870 0.019111508 +Dy S + 48.588603259 1.000000000 +Dy S + 30.637696471 1.000000000 +Dy S + 17.522081999 1.000000000 +Dy S + 4.122071361 1.000000000 +Dy S + 2.075253269 1.000000000 +Dy S + 0.787898519 1.000000000 +Dy S + 0.349712585 1.000000000 +Dy S + 0.070602319 1.000000000 +Dy S + 0.027638680 1.000000000 +Dy S + 0.011240250 1.000000000 +Dy S + 0.003746750 1.000000000 +Dy P + 3872.493170000 0.000123104 + 1048.897421500 0.000800405 + 355.561203530 0.003775520 + 126.855877720 0.012867815 + 35.099769291 0.080423806 + 27.830526776 -0.051534485 + 13.928523454 -0.251929815 + 7.575372926 0.388845320 + 3.773657680 0.625595646 +Dy P + 26.255488410 0.029800147 + 13.189132740 -0.144243918 + 7.609022962 -0.017211084 +Dy P + 1.840589806 1.000000000 +Dy P + 0.880228908 1.000000000 +Dy P + 0.407037359 1.000000000 +Dy P + 0.180707407 1.000000000 +Dy P + 0.067000000 1.000000000 +Dy P + 0.030000000 1.000000000 +Dy P + 0.010000000 1.000000000 +Dy D + 631.217446440 0.000404294 + 205.490281960 0.003052593 + 81.288916436 0.015216818 + 33.814328271 0.049432308 + 12.586718103 0.123357875 + 6.368751489 0.401024777 +Dy D + 3.241012385 1.000000000 +Dy D + 1.573414260 1.000000000 +Dy D + 0.649684007 1.000000000 +Dy D + 0.234098518 1.000000000 +Dy D + 0.076151386 1.000000000 +Dy F + 164.587762450 0.005036720 + 59.978084903 0.050746698 + 27.341537222 0.202246962 + 12.987758484 0.399755957 + 6.301104213 0.564775588 + 2.998128343 0.599995942 +Dy F + 1.430691335 1.000000000 +Dy F + 1.079779813 1.000000000 +Dy F + 0.549497258 1.000000000 +Dy F + 0.209071303 1.000000000 +Dy G + 21.158600000 0.040920000 + 9.638100000 0.125497000 + 4.395300000 0.268397000 + 1.942600000 0.451595000 +Dy G + 0.798000000 1.000000000 +Dy G + 0.286600000 1.000000000 +Dy H + 2.800000000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,6g,1h) -> [12s,9p,6d,5f,3g,1h] +Ho S +104917.858770000 0.000062041 +17869.859204000 0.000386515 + 4745.369864900 0.001517186 + 1561.578549000 0.004532080 + 568.178799150 0.009438991 + 203.734086440 0.012177452 +Ho S + 52.251300995 1.000000000 +Ho S + 36.372433180 1.000000000 +Ho S + 17.855621633 1.000000000 +Ho S + 4.503563481 1.000000000 +Ho S + 2.277451313 1.000000000 +Ho S + 0.867742924 1.000000000 +Ho S + 0.381412846 1.000000000 +Ho S + 0.073809018 1.000000000 +Ho S + 0.031649169 1.000000000 +Ho S + 0.011221790 1.000000000 +Ho S + 0.003740597 1.000000000 +Ho P + 4645.478000000 0.000128328 + 1036.947900000 0.001184617 + 321.709500000 0.005759340 + 115.535040000 0.016904848 + 33.359559000 0.105910210 + 26.338474000 -0.087162479 + 14.066482000 -0.214005490 + 7.482836800 0.396432950 + 3.818915300 0.597301560 +Ho P + 23.502551444 0.056178191 + 13.507756890 -0.226673019 + 7.582731825 -0.000679288 +Ho P + 1.900894793 1.000000000 +Ho P + 0.906969713 1.000000000 +Ho P + 0.422028937 1.000000000 +Ho P + 0.186172682 1.000000000 +Ho P + 0.067000000 1.000000000 +Ho P + 0.030000000 1.000000000 +Ho P + 0.010000000 1.000000000 +Ho D + 657.259952670 0.000473730 + 205.697575510 0.004004019 + 79.184711798 0.019980407 + 33.165674742 0.060362427 + 13.137375946 0.133764787 + 6.425877380 0.409411860 +Ho D + 3.198420026 1.000000000 +Ho D + 1.513758783 1.000000000 +Ho D + 0.602068663 1.000000000 +Ho D + 0.217864736 1.000000000 +Ho D + 0.072402554 1.000000000 +Ho F + 179.233477610 0.004675876 + 64.496263135 0.047482056 + 29.559712091 0.193782438 + 14.176263657 0.384359320 + 6.943224512 0.545446634 + 3.362034626 0.572117485 +Ho F + 1.667951096 1.000000000 +Ho F + 0.936872065 1.000000000 +Ho F + 0.523740292 1.000000000 +Ho F + 0.221522422 1.000000000 +Ho G + 22.247100000 0.046114000 + 10.135900000 0.140794000 + 4.618600000 0.301521000 + 2.037500000 0.479870000 +Ho G + 0.834300000 1.000000000 +Ho G + 0.297900000 1.000000000 +Ho H + 3.000000000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,6g,1h) -> [12s,9p,6d,5f,3g,1h] +Er S +105311.479490000 0.000050821 +17892.162412000 0.000323945 + 4746.138537300 0.001225839 + 1560.114805800 0.003809758 + 567.485197060 0.007212601 + 204.662740760 0.009913918 +Er S + 53.398004030 1.000000000 +Er S + 37.837934803 1.000000000 +Er S + 19.016099923 1.000000000 +Er S + 4.605512634 1.000000000 +Er S + 2.282138861 1.000000000 +Er S + 0.881372819 1.000000000 +Er S + 0.383603700 1.000000000 +Er S + 0.075421243 1.000000000 +Er S + 0.031687361 1.000000000 +Er S + 0.011214852 1.000000000 +Er S + 0.003738284 1.000000000 +Er P + 4216.193610000 0.000166411 + 1013.427475700 0.001369205 + 319.328048770 0.006646737 + 115.276988090 0.018603334 + 33.036518911 0.127224430 + 25.662131458 -0.130248413 + 14.270399144 -0.174756786 + 7.393419552 0.432057999 + 3.810037762 0.571449145 +Er P + 23.304446841 0.061048961 + 14.267839305 -0.224115348 + 7.338210182 0.006020088 +Er P + 1.916613901 1.000000000 +Er P + 0.917820284 1.000000000 +Er P + 0.436705920 1.000000000 +Er P + 0.201033504 1.000000000 +Er P + 0.067000000 1.000000000 +Er P + 0.030000000 1.000000000 +Er P + 0.010000000 1.000000000 +Er D + 673.760122110 0.000621698 + 202.717857500 0.005634710 + 77.600558304 0.027311503 + 32.777921812 0.078963856 + 13.708395131 0.152057817 + 6.423997968 0.410121754 +Er D + 3.148321865 1.000000000 +Er D + 1.465812880 1.000000000 +Er D + 0.572937263 1.000000000 +Er D + 0.205061462 1.000000000 +Er D + 0.067921211 1.000000000 +Er F + 181.149692330 0.004696214 + 65.854545945 0.045898081 + 29.988061043 0.199331317 + 14.484297908 0.409990938 + 7.049152075 0.568285175 + 3.458210317 0.574879165 +Er F + 1.710918316 1.000000000 +Er F + 0.918631941 1.000000000 +Er F + 0.513566834 1.000000000 +Er F + 0.225746025 1.000000000 +Er G + 22.275400000 0.051564000 + 10.212300000 0.150949000 + 4.658900000 0.317504000 + 2.055100000 0.466844000 +Er G + 0.840600000 1.000000000 +Er G + 0.299600000 1.000000000 +Er H + 3.200000000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,6g,1h) -> [12s,9p,6d,5f,3g,1h] +Tm S +113927.440000000 0.000042342 +18577.537000000 0.000277714 + 4820.936400000 0.001145670 + 1525.923200000 0.003472165 + 573.202940000 0.005917401 + 204.177100000 0.009359453 +Tm S + 53.874709554 1.000000000 +Tm S + 42.934366145 1.000000000 +Tm S + 19.236295116 1.000000000 +Tm S + 4.909589217 1.000000000 +Tm S + 2.486014639 1.000000000 +Tm S + 0.934206786 1.000000000 +Tm S + 0.407880029 1.000000000 +Tm S + 0.076690271 1.000000000 +Tm S + 0.032501093 1.000000000 +Tm S + 0.011213691 1.000000000 +Tm S + 0.003737897 1.000000000 +Tm P + 4141.654303000 0.000233740 + 978.099445140 0.001944459 + 312.582796710 0.008898794 + 114.409153750 0.024266982 + 34.794039480 0.115030644 + 26.071742200 -0.106895376 + 14.413055195 -0.163174898 + 7.466351453 0.440555196 + 3.826754408 0.562208081 +Tm P + 21.368409803 0.070142471 + 14.252478588 -0.226866579 + 7.078457563 0.034435583 +Tm P + 1.942322996 1.000000000 +Tm P + 0.911313048 1.000000000 +Tm P + 0.443903201 1.000000000 +Tm P + 0.208159310 1.000000000 +Tm P + 0.067000000 1.000000000 +Tm P + 0.030000000 1.000000000 +Tm P + 0.010000000 1.000000000 +Tm D + 650.597212590 0.000771448 + 198.292202970 0.006688630 + 76.805866860 0.031049818 + 32.760311193 0.086215178 + 13.765162499 0.164278552 + 6.444261587 0.416878840 +Tm D + 3.138199903 1.000000000 +Tm D + 1.448036628 1.000000000 +Tm D + 0.556677264 1.000000000 +Tm D + 0.194975371 1.000000000 +Tm D + 0.063248756 1.000000000 +Tm F + 230.913951870 0.003032087 + 83.942717137 0.031798675 + 38.138837733 0.154473574 + 19.139884976 0.346732070 + 9.546910783 0.542980687 + 4.686405231 0.630117400 +Tm F + 2.272438230 1.000000000 +Tm F + 1.056334122 1.000000000 +Tm F + 0.471039065 1.000000000 +Tm F + 0.204433074 1.000000000 +Tm G + 22.646900000 0.059965000 + 10.346700000 0.168244000 + 4.713600000 0.342947000 + 2.077300000 0.468991000 +Tm G + 0.849000000 1.000000000 +Tm G + 0.302300000 1.000000000 +Tm H + 3.400000000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,6g,1h) -> [12s,10p,6d,5f,3g,1h] +Yb S +172414.352410000 0.000022588 +34210.526012000 0.000115642 + 9110.782687200 0.000546490 + 2455.828865600 0.002472746 + 674.351413000 0.007151214 + 151.330471130 0.017135594 +Yb S + 63.554646256 1.000000000 +Yb S + 45.199135406 1.000000000 +Yb S + 19.546862559 1.000000000 +Yb S + 5.125818215 1.000000000 +Yb S + 2.599302930 1.000000000 +Yb S + 0.966196958 1.000000000 +Yb S + 0.422156094 1.000000000 +Yb S + 0.089000996 1.000000000 +Yb S + 0.048557313 1.000000000 +Yb S + 0.022443384 1.000000000 +Yb S + 0.007481128 1.000000000 +Yb P + 4713.183417200 0.000227731 + 1092.086801100 0.001915922 + 349.766209160 0.008943008 + 129.026755100 0.024838083 + 43.220986902 0.067290097 + 27.836718700 -0.022522562 + 15.188684778 -0.216052237 + 8.554766440 0.392372715 + 4.297792095 0.593020322 +Yb P + 13.588862420 -0.376799140 + 5.681416623 0.126691283 +Yb P + 29.965607553 1.000000000 +Yb P + 2.122906684 1.000000000 +Yb P + 1.042907766 1.000000000 +Yb P + 0.503628461 1.000000000 +Yb P + 0.233642260 1.000000000 +Yb P + 0.067000000 1.000000000 +Yb P + 0.030000000 1.000000000 +Yb P + 0.010000000 1.000000000 +Yb D + 683.452692030 0.000884218 + 210.066183900 0.007533292 + 82.670179069 0.034287713 + 36.089009785 0.093511495 + 16.176546639 0.159836871 + 7.167101193 0.374513705 +Yb D + 3.491676459 1.000000000 +Yb D + 1.618422805 1.000000000 +Yb D + 0.625075343 1.000000000 +Yb D + 0.220085982 1.000000000 +Yb D + 0.071286178 1.000000000 +Yb F + 253.765677020 0.002523580 + 88.431756748 0.028438856 + 38.865808516 0.152293919 + 18.951789135 0.370235489 + 9.175991927 0.567130247 + 4.380562414 0.624993127 +Yb F + 2.056406666 1.000000000 +Yb F + 0.940572797 1.000000000 +Yb F + 0.430561159 1.000000000 +Yb F + 0.198012246 1.000000000 +Yb G + 22.874100000 0.064283000 + 10.502500000 0.174006000 + 4.787200000 0.343478000 + 2.108800000 0.430801000 +Yb G + 0.860900000 1.000000000 +Yb G + 0.306000000 1.000000000 +Yb H + 3.600000000 1.000000000 +#BASIS SET: (17s,19p,11d,10f,6g,1h) -> [12s,9p,6d,5f,3g,1h] +Lu S +160368.940530000 0.000010497 +34721.753036000 0.000052121 + 8923.169200900 0.000249139 + 2581.891099600 0.000973559 + 751.059739550 0.002847802 + 138.890390000 0.017314964 +Lu S + 66.919071800 1.000000000 +Lu S + 49.273228943 1.000000000 +Lu S + 20.944684084 1.000000000 +Lu S + 5.425217127 1.000000000 +Lu S + 2.733595308 1.000000000 +Lu S + 1.042326958 1.000000000 +Lu S + 0.451670017 1.000000000 +Lu S + 0.089269682 1.000000000 +Lu S + 0.045591197 1.000000000 +Lu S + 0.021703711 1.000000000 +Lu S + 0.007234570 1.000000000 +Lu P + 4667.449883100 0.000226261 + 1126.186366700 0.001815339 + 361.892396450 0.008520040 + 132.594014910 0.023665437 + 42.076676667 0.082005466 + 29.479430258 -0.055115122 + 14.572392855 -0.252264469 + 9.068096091 0.441387962 + 4.368155037 0.606613730 +Lu P + 28.632140533 0.034374734 + 13.886891517 -0.246933845 + 7.279518389 0.080451941 +Lu P + 2.115939565 1.000000000 +Lu P + 0.940527358 1.000000000 +Lu P + 0.407925176 1.000000000 +Lu P + 0.150763559 1.000000000 +Lu P + 0.067000000 1.000000000 +Lu P + 0.030000000 1.000000000 +Lu P + 0.010000000 1.000000000 +Lu D + 678.331337830 0.001108611 + 207.666491410 0.009382582 + 82.542720986 0.040825064 + 36.526201650 0.106963302 + 16.551661038 0.177299096 + 7.270196897 0.369766843 +Lu D + 3.519657522 1.000000000 +Lu D + 1.618490691 1.000000000 +Lu D + 0.609309721 1.000000000 +Lu D + 0.212530667 1.000000000 +Lu D + 0.068195765 1.000000000 +Lu F + 256.924127680 0.001542680 + 88.617138122 0.017528915 + 39.197609456 0.089293073 + 18.955307182 0.204187111 + 9.153883476 0.301579029 + 4.387523213 0.327949934 +Lu F + 2.053921821 1.000000000 +Lu F + 0.934864276 1.000000000 +Lu F + 0.423078501 1.000000000 +Lu F + 0.199724231 1.000000000 +Lu G + 28.362400000 0.047905000 + 13.247800000 0.150128000 + 6.144000000 0.322911000 + 2.762300000 0.444494000 +Lu G + 1.157400000 1.000000000 +Lu G + 0.424400000 1.000000000 +Lu H + 3.800000000 1.000000000 +#BASIS SET: (11s,9p,6d,3f,2g) -> [8s,6p,4d,3f,2g] +Hf S + 24.000000000 0.193694486 + 16.000000000 -3.506463078 + 14.400000000 4.308258100 + 10.304504667 -0.910458097 +Hf S + 3.837279779 1.000000000 +Hf S + 0.946490280 1.000000000 +Hf S + 0.443979313 1.000000000 +Hf S + 0.136560094 1.000000000 +Hf S + 0.066549733 1.000000000 +Hf S + 0.028719110 1.000000000 +Hf S + 0.009573037 1.000000000 +Hf P + 17.000000000 -0.030316492 + 11.738072097 0.101392797 + 4.920396716 -0.282279247 + 1.125172614 0.520320085 +Hf P + 0.542201141 1.000000000 +Hf P + 0.256594479 1.000000000 +Hf P + 0.100000000 1.000000000 +Hf P + 0.041700000 1.000000000 +Hf P + 0.013900000 1.000000000 +Hf D + 6.964477531 0.090606952 + 5.727522759 -0.164598997 + 1.150330542 0.513757183 +Hf D + 0.475594830 1.000000000 +Hf D + 0.187744148 1.000000000 +Hf D + 0.068439488 1.000000000 +Hf F + 0.803870000 1.000000000 +Hf F + 0.315470000 1.000000000 +Hf F + 0.123800000 1.000000000 +Hf G + 0.488200000 1.000000000 +Hf G + 0.189260000 1.000000000 +#BASIS SET: (11s,9p,6d,3f,2g) -> [8s,6p,4d,3f,2g] +Ta S + 24.473650944 0.205375158 + 18.721372549 -0.744774457 + 11.500000000 3.406777100 + 10.350000000 -2.822240033 +Ta S + 3.812541461 1.000000000 +Ta S + 1.050743063 1.000000000 +Ta S + 0.497322758 1.000000000 +Ta S + 0.156026510 1.000000000 +Ta S + 0.075056442 1.000000000 +Ta S + 0.031632669 1.000000000 +Ta S + 0.010544223 1.000000000 +Ta P + 17.000000000 -0.032577306 + 12.008186536 0.103362874 + 5.027876058 -0.285265217 + 1.193712418 0.517901412 +Ta P + 0.578897071 1.000000000 +Ta P + 0.272251988 1.000000000 +Ta P + 0.100000000 1.000000000 +Ta P + 0.041700000 1.000000000 +Ta P + 0.013900000 1.000000000 +Ta D + 7.141976295 0.088606814 + 5.769686917 -0.171569622 + 1.219948394 0.535476935 +Ta D + 0.523660342 1.000000000 +Ta D + 0.213848088 1.000000000 +Ta D + 0.080254257 1.000000000 +Ta F + 0.950700000 1.000000000 +Ta F + 0.373860000 1.000000000 +Ta F + 0.147020000 1.000000000 +Ta G + 0.657770000 1.000000000 +Ta G + 0.243140000 1.000000000 +#BASIS SET: (11s,9p,6d,3f,2g) -> [8s,6p,4d,3f,2g] +W S + 22.106487883 0.663205046 + 18.958062620 -1.557618916 + 13.128699049 2.141648547 + 10.149417378 -1.182336495 +W S + 4.016032241 1.000000000 +W S + 1.123449616 1.000000000 +W S + 0.535006628 1.000000000 +W S + 0.171274497 1.000000000 +W S + 0.080452898 1.000000000 +W S + 0.033669872 1.000000000 +W S + 0.011223291 1.000000000 +W P + 17.000000000 -0.037817768 + 12.431973432 0.109056738 + 5.158621766 -0.293999550 + 1.280145481 0.515607267 +W P + 0.628567909 1.000000000 +W P + 0.293804236 1.000000000 +W P + 0.100000000 1.000000000 +W P + 0.041700000 1.000000000 +W P + 0.013900000 1.000000000 +W D + 7.406473732 0.086993963 + 5.902626860 -0.176675400 + 1.298475675 0.551456970 +W D + 0.571535085 1.000000000 +W D + 0.238455266 1.000000000 +W D + 0.091144267 1.000000000 +W F + 1.096240000 1.000000000 +W F + 0.431990000 1.000000000 +W F + 0.170230000 1.000000000 +W G + 0.840890000 1.000000000 +W G + 0.297020000 1.000000000 +#BASIS SET: (11s,9p,6d,4f,2g) -> [8s,6p,4d,4f,2g] +Re S + 24.000000000 0.269680472 + 18.204262749 -1.355937862 + 14.048192487 1.900370976 + 9.516678695 -0.756269640 +Re S + 4.171466798 1.000000000 +Re S + 1.194421398 1.000000000 +Re S + 0.567554478 1.000000000 +Re S + 0.175338549 1.000000000 +Re S + 0.082014250 1.000000000 +Re S + 0.034607893 1.000000000 +Re S + 0.011535964 1.000000000 +Re P + 18.000000000 -0.026890962 + 12.318606250 0.099711499 + 5.371923450 -0.292893981 + 1.350664675 0.514663014 +Re P + 0.662128168 1.000000000 +Re P + 0.310713852 1.000000000 +Re P + 0.108000000 1.000000000 +Re P + 0.045000000 1.000000000 +Re P + 0.015000000 1.000000000 +Re D + 7.735287767 0.083901799 + 6.094944361 -0.177222587 + 1.387110550 0.552382597 +Re D + 0.623240279 1.000000000 +Re D + 0.265173285 1.000000000 +Re D + 0.103210968 1.000000000 +Re F + 1.240600000 1.000000000 +Re F + 0.489890000 1.000000000 +Re F + 0.193450000 1.000000000 +Re F + 0.076390000 1.000000000 +Re G + 1.037580000 1.000000000 +Re G + 0.350900000 1.000000000 +#BASIS SET: (11s,9p,6d,4f,2g) -> [8s,6p,4d,4f,2g] +Os S + 24.000000000 0.245591330 + 18.204262749 -1.302020493 + 14.048192487 1.911489600 + 9.516678695 -0.830988468 +Os S + 4.252940604 1.000000000 +Os S + 1.299958350 1.000000000 +Os S + 0.617568501 1.000000000 +Os S + 0.187853055 1.000000000 +Os S + 0.087865524 1.000000000 +Os S + 0.037004243 1.000000000 +Os S + 0.012334748 1.000000000 +Os P + 15.500000000 0.160164634 + 14.000000000 -0.232015204 + 5.545829042 0.297725873 + 1.413950221 -0.542532382 +Os P + 0.681366868 1.000000000 +Os P + 0.309114526 1.000000000 +Os P + 0.090000000 1.000000000 +Os P + 0.033000000 1.000000000 +Os P + 0.011000000 1.000000000 +Os D + 8.555722652 0.055081305 + 6.192725085 -0.150417774 + 1.491673370 0.550872476 +Os D + 0.674232415 1.000000000 +Os D + 0.286357371 1.000000000 +Os D + 0.110742927 1.000000000 +Os F + 1.380260000 1.000000000 +Os F + 0.550650000 1.000000000 +Os F + 0.219680000 1.000000000 +Os F + 0.087640000 1.000000000 +Os G + 1.224970000 1.000000000 +Os G + 0.428030000 1.000000000 +#BASIS SET: (11s,9p,6d,4f,2g) -> [8s,6p,4d,4f,2g] +Ir S + 23.465507222 0.710856797 + 20.657091116 -1.572354779 + 15.725107858 1.293808600 + 7.929746361 -0.429804670 +Ir S + 4.519612010 1.000000000 +Ir S + 1.339289140 1.000000000 +Ir S + 0.636922769 1.000000000 +Ir S + 0.191267706 1.000000000 +Ir S + 0.087881999 1.000000000 +Ir S + 0.037643106 1.000000000 +Ir S + 0.012547702 1.000000000 +Ir P + 15.902664143 -0.162907201 + 14.415830698 0.234832130 + 5.759760899 -0.303053372 + 1.500891311 0.555129821 +Ir P + 0.723480360 1.000000000 +Ir P + 0.327859803 1.000000000 +Ir P + 0.091000000 1.000000000 +Ir P + 0.035000000 1.000000000 +Ir P + 0.011666667 1.000000000 +Ir D + 8.968678161 0.029754686 + 6.445631950 -0.082246053 + 1.583581974 0.292123921 +Ir D + 0.718719179 1.000000000 +Ir D + 0.305392333 1.000000000 +Ir D + 0.117914055 1.000000000 +Ir F + 1.513480000 1.000000000 +Ir F + 0.610080000 1.000000000 +Ir F + 0.245920000 1.000000000 +Ir F + 0.099130000 1.000000000 +Ir G + 1.397700000 1.000000000 +Ir G + 0.505160000 1.000000000 +#BASIS SET: (11s,9p,6d,4f,2g) -> [8s,6p,4d,4f,2g] +Pt S + 23.465507222 0.551509261 + 20.657091116 -1.269027411 + 15.725107858 1.121514547 + 7.929746361 -0.422501780 +Pt S + 4.666711624 1.000000000 +Pt S + 1.420252263 1.000000000 +Pt S + 0.667866715 1.000000000 +Pt S + 0.197450597 1.000000000 +Pt S + 0.092573920 1.000000000 +Pt S + 0.038895937 1.000000000 +Pt S + 0.012965312 1.000000000 +Pt P + 15.500000000 -0.156727186 + 14.000000000 0.238534130 + 6.116121234 -0.310413797 + 1.571558638 0.564735251 +Pt P + 0.751325108 1.000000000 +Pt P + 0.333064668 1.000000000 +Pt P + 0.091000000 1.000000000 +Pt P + 0.035000000 1.000000000 +Pt P + 0.011666667 1.000000000 +Pt D + 8.320793761 0.062945509 + 7.420722652 -0.090271154 + 1.657041064 0.168123409 +Pt D + 0.739435700 1.000000000 +Pt D + 0.305082901 1.000000000 +Pt D + 0.113504359 1.000000000 +Pt F + 1.640250000 1.000000000 +Pt F + 0.668130000 1.000000000 +Pt F + 0.272150000 1.000000000 +Pt F + 0.110860000 1.000000000 +Pt G + 1.555750000 1.000000000 +Pt G + 0.582280000 1.000000000 +#BASIS SET: (10s,9p,6d,4f,2g) -> [8s,6p,4d,4f,2g] +Au S + 24.200000000 1.464500444 + 22.000000000 -3.977019050 + 20.000000000 2.729803353 +Au S + 5.404355300 1.000000000 +Au S + 1.453254677 1.000000000 +Au S + 0.682942984 1.000000000 +Au S + 0.190027553 1.000000000 +Au S + 0.088155982 1.000000000 +Au S + 0.037739555 1.000000000 +Au S + 0.012579852 1.000000000 +Au P + 15.500000000 0.150017119 + 14.000000000 -0.236098132 + 6.422736820 0.314588969 + 1.659560168 -0.572796704 +Au P + 0.794029140 1.000000000 +Au P + 0.351251554 1.000000000 +Au P + 0.081000000 1.000000000 +Au P + 0.025000000 1.000000000 +Au P + 0.008333333 1.000000000 +Au D + 8.600000000 0.153616547 + 7.853189938 -0.204435307 + 1.765085680 0.307818116 +Au D + 0.794822633 1.000000000 +Au D + 0.330853964 1.000000000 +Au D + 0.123985358 1.000000000 +Au F + 1.760740000 1.000000000 +Au F + 0.724820000 1.000000000 +Au F + 0.298380000 1.000000000 +Au F + 0.122830000 1.000000000 +Au G + 1.699170000 1.000000000 +Au G + 0.659410000 1.000000000 +#BASIS SET: (10s,9p,7d,4f,2g) -> [8s,6p,4d,4f,2g] +Hg S + 48.013786990 0.005624140 + 21.239875095 -0.170540835 + 15.876100879 0.359403897 +Hg S + 5.486593943 1.000000000 +Hg S + 1.552176689 1.000000000 +Hg S + 0.747425412 1.000000000 +Hg S + 0.202688385 1.000000000 +Hg S + 0.093376229 1.000000000 +Hg S + 0.041248706 1.000000000 +Hg S + 0.013749569 1.000000000 +Hg P + 17.500000000 -0.086457187 + 15.252594855 0.153273182 + 6.440471517 -0.302749552 + 1.818015992 0.543612850 +Hg P + 0.900679818 1.000000000 +Hg P + 0.413045401 1.000000000 +Hg P + 0.118457027 1.000000000 +Hg P + 0.036087619 1.000000000 +Hg P + 0.012029206 1.000000000 +Hg D + 11.888648987 0.013311220 + 6.777366095 -0.073346200 + 2.093494134 0.241559867 + 1.081708718 0.388659724 +Hg D + 0.533291361 1.000000000 +Hg D + 0.249841018 1.000000000 +Hg D + 0.108797701 1.000000000 +Hg F + 1.889380000 1.000000000 +Hg F + 0.795690000 1.000000000 +Hg F + 0.335100000 1.000000000 +Hg F + 0.141120000 1.000000000 +Hg G + 1.835850000 1.000000000 +Hg G + 0.722490000 1.000000000 +#BASIS SET: (18s,15p,10d,4f,1g) -> [8s,7p,4d,4f,1g] +Tl S + 9675.550000000 0.000008000 + 1471.480000000 0.000057000 + 323.648000000 0.000227000 + 33.807900000 0.021666000 + 21.131600000 -0.195897000 + 13.209100000 0.673620000 + 8.256110000 -0.571676000 + 5.100140000 -0.612344000 + 1.819430000 0.759544000 +Tl S + 13.432924081 0.160502525 + 11.126956705 -0.258271130 + 2.035112933 0.525700884 +Tl S + 0.968046102 1.000000000 +Tl S + 0.472880270 1.000000000 +Tl S + 0.217032418 1.000000000 +Tl S + 0.099551664 1.000000000 +Tl S + 0.044674475 1.000000000 +Tl S + 0.014891492 1.000000000 +Tl P + 42.524000000 0.001605000 + 21.395700000 -0.023159000 + 13.373700000 0.111738000 + 6.613370000 -0.346472000 + 2.042170000 0.475073000 + 1.114490000 0.486335000 + 0.598006000 0.205139000 +Tl P + 9.055703203 -0.057376713 + 3.942477391 0.273058023 + 1.238215939 0.722550785 +Tl P + 0.299432607 1.000000000 +Tl P + 0.142501824 1.000000000 +Tl P + 0.061655073 1.000000000 +Tl P + 0.026054871 1.000000000 +Tl P + 0.008684957 1.000000000 +Tl D + 63.792149375 0.000195390 + 10.854099697 0.017775848 + 6.388528057 -0.089213658 + 2.412087501 0.184244062 + 1.424617071 0.306597220 + 0.834965488 0.310189616 + 0.486343204 0.232156481 +Tl D + 0.275921117 1.000000000 +Tl D + 0.147372441 1.000000000 +Tl D + 0.067700000 1.000000000 +Tl F + 0.426300000 1.000000000 +Tl F + 0.169000000 1.000000000 +Tl F + 1.084810000 1.000000000 +Tl F + 2.308370453 1.000000000 +Tl G + 0.369300000 1.000000000 +#BASIS SET: (18s,15p,10d,4f,1g) -> [8s,7p,4d,4f,1g] +Pb S + 9368.330000000 0.000014000 + 1366.930000000 0.000103000 + 299.682000000 0.000379000 + 34.859700000 0.023274000 + 21.788900000 -0.203436000 + 13.620000000 0.699214000 + 8.512950000 -0.606841000 + 5.303320000 -0.611392000 + 1.928160000 0.765227000 +Pb S + 13.559944213 0.159551642 + 11.039620045 -0.267506158 + 2.137172279 0.525005521 +Pb S + 1.037340031 1.000000000 +Pb S + 0.511116857 1.000000000 +Pb S + 0.246739876 1.000000000 +Pb S + 0.115779767 1.000000000 +Pb S + 0.052874168 1.000000000 +Pb S + 0.017624723 1.000000000 +Pb P + 59.090100000 0.000716000 + 20.919700000 -0.021082000 + 13.077700000 0.127061000 + 6.899100000 -0.372284000 + 2.196270000 0.435663000 + 1.304860000 0.435735000 + 0.779572000 0.260947000 +Pb P + 9.137318313 -0.055319030 + 3.957057425 0.272757071 + 1.224663910 0.722803407 +Pb P + 0.426015642 1.000000000 +Pb P + 0.203785863 1.000000000 +Pb P + 0.088168648 1.000000000 +Pb P + 0.037094701 1.000000000 +Pb P + 0.012364900 1.000000000 +Pb D + 66.348248961 0.000285071 + 13.455899798 0.009335279 + 6.551027315 -0.075354764 + 2.657413695 0.166745787 + 1.600127800 0.312087579 + 0.933044550 0.329004018 + 0.543913655 0.226550440 +Pb D + 0.320595453 1.000000000 +Pb D + 0.179223042 1.000000000 +Pb D + 0.083200000 1.000000000 +Pb F + 0.441300000 1.000000000 +Pb F + 0.178200000 1.000000000 +Pb F + 1.160600000 1.000000000 +Pb F + 2.518493876 1.000000000 +Pb G + 0.388100000 1.000000000 +#BASIS SET: (18s,15p,10d,4f,1g) -> [8s,7p,4d,4f,1g] +Bi S + 8131.090000000 0.000029000 + 1225.770000000 0.000200000 + 274.672000000 0.000684000 + 37.616400000 0.020218000 + 23.480400000 -0.159326000 + 14.106500000 0.611726000 + 8.813050000 -0.544653000 + 5.507780000 -0.636884000 + 2.039770000 0.771698000 +Bi S + 13.614284474 0.158007893 + 11.010881766 -0.271649627 + 2.263008955 0.524693302 +Bi S + 1.097522726 1.000000000 +Bi S + 0.523444495 1.000000000 +Bi S + 0.267344092 1.000000000 +Bi S + 0.128366088 1.000000000 +Bi S + 0.060097736 1.000000000 +Bi S + 0.020032579 1.000000000 +Bi P + 99.591400000 0.000346000 + 19.896400000 -0.019976000 + 12.437600000 0.175446000 + 7.774000000 -0.379556000 + 4.839950000 -0.055262000 + 2.254780000 0.528884000 + 1.180490000 0.521324000 +Bi P + 9.621321497 -0.052920357 + 4.132135083 0.267051802 + 1.278582778 0.728246869 +Bi P + 0.594235963 1.000000000 +Bi P + 0.257941689 1.000000000 +Bi P + 0.112735954 1.000000000 +Bi P + 0.047791975 1.000000000 +Bi P + 0.015930658 1.000000000 +Bi D + 69.632799181 0.000350558 + 14.888614968 0.008159174 + 6.594962871 -0.083905320 + 4.179610764 0.028034213 + 2.569795015 0.202023142 + 1.560136482 0.336212497 + 0.892105288 0.346290171 +Bi D + 0.480937282 1.000000000 +Bi D + 0.242336220 1.000000000 +Bi D + 0.104400000 1.000000000 +Bi F + 0.480300000 1.000000000 +Bi F + 0.200600000 1.000000000 +Bi F + 1.262560000 1.000000000 +Bi F + 2.721017547 1.000000000 +Bi G + 0.420300000 1.000000000 +#BASIS SET: (18s,15p,10d,4f,1g) -> [8s,7p,4d,4f,1g] +Po S + 8913.290000000 0.000047000 + 1338.980000000 0.000331000 + 299.538000000 0.001161000 + 51.148900000 0.007899000 + 23.015600000 -0.149347000 + 14.376500000 0.638242000 + 8.982790000 -0.617083000 + 5.612920000 -0.605197000 + 2.164840000 0.776086000 +Po S + 14.787766907 0.159290331 + 11.958781204 -0.273101670 + 2.479845507 0.524236987 +Po S + 1.175380000 1.000000000 +Po S + 0.554814778 1.000000000 +Po S + 0.285817352 1.000000000 +Po S + 0.138494395 1.000000000 +Po S + 0.064954524 1.000000000 +Po S + 0.021651508 1.000000000 +Po P + 113.557000000 0.000387000 + 20.363900000 -0.018255000 + 12.727400000 0.174776000 + 7.949840000 -0.398703000 + 4.964770000 -0.031812000 + 2.301300000 0.566047000 + 1.195450000 0.510222000 +Po P + 8.468130000 -0.238537620 + 7.796201700 0.285791190 + 0.668717580 0.460506560 +Po P + 0.591524239 1.000000000 +Po P + 0.244448438 1.000000000 +Po P + 0.110189225 1.000000000 +Po P + 0.048149776 1.000000000 +Po P + 0.016049925 1.000000000 +Po D + 73.649818245 0.000433103 + 16.743441686 0.006943697 + 5.816304881 -0.837992404 + 5.649375717 0.793721834 + 2.454768611 0.290555493 + 1.390901559 0.381779207 + 0.789345056 0.293429542 +Po D + 0.441076485 1.000000000 +Po D + 0.236312488 1.000000000 +Po D + 0.109300000 1.000000000 +Po F + 0.489400000 1.000000000 +Po F + 0.200200000 1.000000000 +Po F + 1.312200000 1.000000000 +Po F + 2.822065871 1.000000000 +Po G + 0.407400000 1.000000000 +#BASIS SET: (18s,15p,10d,4f,1g) -> [8s,7p,4d,4f,1g] +At S + 9090.280000000 0.000035000 + 1373.070000000 0.000242000 + 307.950000000 0.000815000 + 48.017600000 0.008465000 + 23.909900000 -0.147333000 + 14.933400000 0.632415000 + 9.331710000 -0.616406000 + 5.832060000 -0.619258000 + 2.287870000 0.785124000 +At S + 14.805780876 0.157714736 + 11.855783628 -0.280074908 + 2.581878236 0.523594289 +At S + 1.253723801 1.000000000 +At S + 0.614606920 1.000000000 +At S + 0.314867166 1.000000000 +At S + 0.154416692 1.000000000 +At S + 0.072866425 1.000000000 +At S + 0.024288808 1.000000000 +At P + 124.602000000 0.000468000 + 20.889900000 -0.016124000 + 13.058500000 0.171196000 + 8.160610000 -0.408875000 + 5.098080000 -0.016407000 + 2.378760000 0.588172000 + 1.237550000 0.500997000 +At P + 8.797758432 -0.238328102 + 8.099643150 0.285858308 + 0.676297198 0.460509360 +At P + 0.607850179 1.000000000 +At P + 0.261165614 1.000000000 +At P + 0.119486113 1.000000000 +At P + 0.052899086 1.000000000 +At P + 0.017633029 1.000000000 +At D + 76.152584155 0.000546451 + 17.982092186 0.007049812 + 5.890031656 -0.597113310 + 5.600150312 0.565172039 + 2.478262206 0.323443183 + 1.392875026 0.395112635 + 0.785605514 0.270948389 +At D + 0.441739787 1.000000000 +At D + 0.249847336 1.000000000 +At D + 0.127000000 1.000000000 +At F + 0.538900000 1.000000000 +At F + 0.228700000 1.000000000 +At F + 1.423720000 1.000000000 +At F + 3.008642121 1.000000000 +At G + 0.436300000 1.000000000 +#BASIS SET: (18s,15p,11d,4f,1g) -> [8s,7p,4d,4f,1g] +Rn S +12715.600000000 0.000047000 + 1913.300000000 0.000338000 + 429.956000000 0.001280000 + 100.978000000 0.002782000 + 24.470800000 -0.100421000 + 15.292200000 0.539824000 + 9.554830000 -0.573856000 + 5.966610000 -0.610000000 + 2.389390000 0.793253000 +Rn S + 17.195195341 0.163330051 + 14.230303720 -0.271677448 + 3.076033915 0.523726665 +Rn S + 1.327647752 1.000000000 +Rn S + 0.699738668 1.000000000 +Rn S + 0.331742349 1.000000000 +Rn S + 0.160934319 1.000000000 +Rn S + 0.075883596 1.000000000 +Rn S + 0.025294532 1.000000000 +Rn P + 131.708000000 0.000585000 + 21.401600000 -0.014438000 + 13.382600000 0.170095000 + 8.368800000 -0.422504000 + 5.229450000 -0.001719000 + 2.476850000 0.601158000 + 1.301800000 0.492780000 +Rn P + 9.076854792 -0.239504119 + 8.382236704 0.285540103 + 0.706186923 0.460175879 +Rn P + 0.645538604 1.000000000 +Rn P + 0.283805009 1.000000000 +Rn P + 0.131605186 1.000000000 +Rn P + 0.058958260 1.000000000 +Rn P + 0.019652753 1.000000000 +Rn D + 183.730000000 0.000129000 + 54.689700000 0.000949000 + 16.425500000 0.010100000 + 7.305000000 -0.087309000 + 4.274770000 0.071452000 + 2.611420000 0.295378000 + 1.566740000 0.358731000 + 0.960979000 0.256120000 +Rn D + 0.596535000 1.000000000 +Rn D + 0.342028000 1.000000000 +Rn D + 0.151600000 1.000000000 +Rn F + 0.594000000 1.000000000 +Rn F + 0.268400000 1.000000000 +Rn F + 1.555640000 1.000000000 +Rn F + 3.249864189 1.000000000 +Rn G + 0.476300000 1.000000000 \ No newline at end of file diff --git a/pyscf/gto/basis/ma-def2-svp.dat b/pyscf/gto/basis/ma-def2-svp.dat new file mode 100644 index 0000000000..8083e599d4 --- /dev/null +++ b/pyscf/gto/basis/ma-def2-svp.dat @@ -0,0 +1,3504 @@ +BASIS "ao basis" PRINT +#BASIS SET: (4s) -> [2s] +H S + 13.010701000 0.019682158 + 1.962257200 0.137965240 + 0.444537960 0.478319350 +H S + 0.121949620 1.000000000 +#BASIS SET: (5s,2p) -> [3s,2p] +He S + 38.354936737 0.023814289 + 5.768908148 0.154909068 + 1.239940704 0.469980966 +He S + 0.297578160 1.000000000 +He S + 0.099192720 1.000000000 +He P + 1.000000000 1.000000000 +He P + 0.333333333 1.000000000 +#BASIS SET: (8s,4p) -> [4s,3p] +Li S + 266.277855160 0.006492015 + 40.069783447 0.047747863 + 9.055994439 0.202687961 + 2.450300905 0.486065748 + 0.722095719 0.436269780 +Li S + 0.052810885 1.000000000 +Li S + 0.020960949 1.000000000 +Li S + 0.006986983 1.000000000 +Li P + 1.450000000 0.258600000 + 0.300000000 1.000000000 +Li P + 0.082000000 1.000000000 +Li P + 0.027333333 1.000000000 +#BASIS SET: (8s,5p) -> [4s,3p] +Be S + 515.186161250 0.005561531 + 77.511037595 0.041190068 + 17.552481693 0.179133781 + 4.802894060 0.447367165 + 1.451621432 0.420095819 +Be S + 0.132816336 1.000000000 +Be S + 0.045837372 1.000000000 +Be S + 0.015279124 1.000000000 +Be P + 3.631691715 -0.029033998 + 0.716956944 -0.168778540 + 0.195419329 -0.514034196 +Be P + 0.060515466 1.000000000 +Be P + 0.020171822 1.000000000 +#BASIS SET: (8s,5p,1d) -> [4s,3p,1d] +B S + 839.318300860 -0.005592920 + 126.264648430 -0.041565521 + 28.620600763 -0.182998170 + 7.879372271 -0.465403919 + 2.408885717 -0.441738848 +B S + 0.251051090 1.000000000 +B S + 0.083648866 1.000000000 +B S + 0.027882955 1.000000000 +B P + 6.033222362 -0.035603672 + 1.249915787 -0.198957758 + 0.338716764 -0.508502026 +B P + 0.096415632 1.000000000 +B P + 0.032138544 1.000000000 +B D + 0.500000000 1.000000000 +#BASIS SET: (8s,5p,1d) -> [4s,3p,1d] +C S + 1238.401693800 0.005456883 + 186.290049920 0.040638409 + 42.251176346 0.180255939 + 11.676557932 0.463151218 + 3.593050648 0.440871733 +C S + 0.402451474 1.000000000 +C S + 0.130901827 1.000000000 +C S + 0.043633942 1.000000000 +C P + 9.468097062 0.038387872 + 2.010354514 0.211170251 + 0.547710047 0.513281721 +C P + 0.152686138 1.000000000 +C P + 0.050895379 1.000000000 +C D + 0.800000000 1.000000000 +#BASIS SET: (8s,5p,1d) -> [4s,3p,1d] +N S + 1712.841585300 -0.005393413 + 257.648126770 -0.040221581 + 58.458245853 -0.179311450 + 16.198367905 -0.463763178 + 5.005260081 -0.441714227 +N S + 0.587318566 1.000000000 +N S + 0.187645923 1.000000000 +N S + 0.062548641 1.000000000 +N P + 13.571470233 -0.040072399 + 2.925737287 -0.218070450 + 0.799277508 -0.512944660 +N P + 0.219543480 1.000000000 +N P + 0.073181160 1.000000000 +N D + 1.000000000 1.000000000 +#BASIS SET: (8s,5p,1d) -> [4s,3p,1d] +O S + 2266.176778500 -0.005343181 + 340.870101910 -0.039890039 + 77.363135167 -0.178539120 + 21.479644940 -0.464276850 + 6.658943312 -0.443097452 +O S + 0.809759757 1.000000000 +O S + 0.255307722 1.000000000 +O S + 0.085102574 1.000000000 +O P + 17.721504317 0.043394573 + 3.863550544 0.230941208 + 1.048092088 0.513753111 +O P + 0.276415444 1.000000000 +O P + 0.092138481 1.000000000 +O D + 1.200000000 1.000000000 +#BASIS SET: (8s,5p,1d) -> [4s,3p,1d] +F S + 2894.832599000 -0.005340826 + 435.419391200 -0.039904259 + 98.843328866 -0.179127680 + 27.485198001 -0.467580908 + 8.540549817 -0.446531310 +F S + 1.065457804 1.000000000 +F S + 0.332473467 1.000000000 +F S + 0.110824489 1.000000000 +F P + 22.696633924 -0.045212874 + 4.987233926 -0.237543171 + 1.349161395 -0.512873536 +F P + 0.348298820 1.000000000 +F P + 0.116099607 1.000000000 +F D + 1.400000000 1.000000000 +#BASIS SET: (8s,5p,1d) -> [4s,3p,1d] +Ne S + 3598.973662500 -0.005325930 + 541.320731120 -0.039817418 + 122.904500620 -0.179143582 + 34.216617022 -0.468935830 + 10.650584124 -0.447825376 +Ne S + 1.354595396 1.000000000 +Ne S + 0.419193626 1.000000000 +Ne S + 0.139731209 1.000000000 +Ne P + 28.424053785 -0.046031945 + 6.282251095 -0.239931830 + 1.697871508 -0.508717250 +Ne P + 0.433007002 1.000000000 +Ne P + 0.144335667 1.000000000 +Ne D + 1.888000000 1.000000000 +#BASIS SET: (11s,7p,1d) -> [5s,3p,1d] +Na S + 4098.200390800 -0.005853591 + 616.493740310 -0.043647162 + 139.966440010 -0.194314659 + 39.073441051 -0.486850657 + 11.929847205 -0.418817051 +Na S + 20.659966030 0.085949690 + 1.983886098 -0.563591440 + 0.648363239 -0.519540090 +Na S + 0.052443967 1.000000000 +Na S + 0.028048161 1.000000000 +Na S + 0.009349387 1.000000000 +Na P + 75.401862017 0.015435363 + 17.274818978 0.099738293 + 5.184234743 0.312095940 + 1.660121197 0.492956748 + 0.512325290 0.324203983 +Na P + 0.052000000 1.000000000 +Na P + 0.017333333 1.000000000 +Na D + 0.131000000 1.000000000 +#BASIS SET: (11s,8p,1d) -> [5s,4p,1d] +Mg S + 4953.833919600 -0.005777897 + 745.180441540 -0.043124761 + 169.216049720 -0.192682170 + 47.300672019 -0.486414391 + 14.461336973 -0.425508941 +Mg S + 24.768174789 0.087956970 + 2.494094535 -0.551650581 + 0.878075845 -0.534432948 +Mg S + 0.087212782 1.000000000 +Mg S + 0.033599294 1.000000000 +Mg S + 0.011199765 1.000000000 +Mg P + 98.053010494 -0.014480565 + 22.586932277 -0.095495751 + 6.839150984 -0.307876727 + 2.233284382 -0.499362929 + 0.716065994 -0.315034762 +Mg P + 0.189147962 1.000000000 +Mg P + 0.053768755 1.000000000 +Mg P + 0.017922918 1.000000000 +Mg D + 0.101000000 1.000000000 +#BASIS SET: (11s,8p,1d) -> [5s,4p,1d] +Al S + 5887.572703000 0.001348335 + 885.612259960 0.010071577 + 201.136048990 0.045132454 + 56.284974674 0.114612680 + 17.229551243 0.101596089 +Al S + 29.340249922 0.069347454 + 3.043963042 -0.425281177 + 1.128553952 -0.414498322 +Al S + 0.142341752 1.000000000 +Al S + 0.054400192 1.000000000 +Al S + 0.018133397 1.000000000 +Al P + 145.119188090 0.006396337 + 33.717894833 0.044189360 + 10.369863083 0.155815760 + 3.513561604 0.286352870 + 1.198005027 0.229214232 +Al P + 0.265830059 1.000000000 +Al P + 0.071003362 1.000000000 +Al P + 0.023667787 1.000000000 +Al D + 0.300000000 1.000000000 +#BASIS SET: (11s,8p,1d) -> [5s,4p,1d] +Si S + 6903.711868600 0.001337396 + 1038.434641900 0.009996655 + 235.875814800 0.044910165 + 66.069385169 0.114636385 + 20.247945761 0.102800639 +Si S + 34.353481730 0.070837285 + 3.637078819 -0.430288363 + 1.400204860 -0.413827750 +Si S + 0.204844148 1.000000000 +Si S + 0.077994095 1.000000000 +Si S + 0.025998032 1.000000000 +Si P + 179.839073730 0.006191666 + 41.907258846 0.043399432 + 12.955294367 0.156320194 + 4.438326739 0.294199970 + 1.546224790 0.235368238 +Si P + 0.356076123 1.000000000 +Si P + 0.100085138 1.000000000 +Si P + 0.033361713 1.000000000 +Si D + 0.350000000 1.000000000 +#BASIS SET: (11s,8p,1d) -> [5s,4p,1d] +P S + 8002.479510600 0.005750349 + 1203.681359000 0.043007629 + 273.442270310 0.193639863 + 76.655541517 0.496516934 + 23.516927435 0.449832625 +P S + 39.791683439 0.095188130 + 4.277034332 -0.576498404 + 1.694025689 -0.542395839 +P S + 0.275676746 1.000000000 +P S + 0.104955901 1.000000000 +P S + 0.034985300 1.000000000 +P P + 219.507558230 0.009210057 + 51.274155030 0.065409766 + 15.921595892 0.240337303 + 5.506991348 0.463183218 + 1.953771943 0.373925634 +P P + 0.478033979 1.000000000 +P P + 0.136579526 1.000000000 +P P + 0.045526509 1.000000000 +P D + 0.450000000 1.000000000 +#BASIS SET: (11s,8p,1d) -> [5s,4p,1d] +S S + 9184.930301000 -0.002229439 + 1381.510550300 -0.016683030 + 313.871475800 -0.075262436 + 88.053870623 -0.193768270 + 27.039914905 -0.177180208 +S S + 45.648731303 -0.107360626 + 4.966452233 0.650662930 + 2.011624205 0.597121554 +S S + 0.356610770 1.000000000 +S S + 0.135072215 1.000000000 +S S + 0.045024072 1.000000000 +S P + 261.982334390 -0.009272993 + 61.306894736 -0.066547669 + 19.103729887 -0.248285959 + 6.656772038 -0.487038474 + 2.395963516 -0.393378503 +S P + 0.617761617 1.000000000 +S P + 0.169933769 1.000000000 +S P + 0.056644590 1.000000000 +S D + 0.550000000 1.000000000 +#BASIS SET: (11s,8p,1d) -> [5s,4p,1d] +Cl S +10449.827566000 0.001970836 + 1571.736522100 0.014754728 + 357.120655230 0.066679113 + 100.251859350 0.172289241 + 30.812727554 0.158837861 +Cl S + 51.923789434 -0.100092989 + 5.704576098 0.608417528 + 2.350837681 0.543521534 +Cl S + 0.446051247 1.000000000 +Cl S + 0.168488562 1.000000000 +Cl S + 0.056162854 1.000000000 +Cl P + 307.667905690 -0.008780148 + 72.102015515 -0.063563355 + 22.532680262 -0.240164283 + 7.899176544 -0.477988666 + 2.876726832 -0.385158500 +Cl P + 0.774593640 1.000000000 +Cl P + 0.210376997 1.000000000 +Cl P + 0.070125666 1.000000000 +Cl D + 0.650000000 1.000000000 +#BASIS SET: (11s,8p,1d) -> [5s,4p,1d] +Ar S +11797.119765000 0.002021448 + 1774.352275300 0.015139853 + 403.188757330 0.068525401 + 113.249339990 0.177629292 + 34.835298193 0.164964950 +Ar S + 58.614775042 -0.103433940 + 6.492204508 0.631333659 + 2.711701440 0.548875723 +Ar S + 0.544129745 1.000000000 +Ar S + 0.205174111 1.000000000 +Ar S + 0.068391370 1.000000000 +Ar P + 356.287072560 -0.008732178 + 83.593132866 -0.063680317 + 26.186704029 -0.243119069 + 9.225727593 -0.489560697 + 3.392275495 -0.392291900 +Ar P + 0.947405340 1.000000000 +Ar P + 0.256591351 1.000000000 +Ar P + 0.085530450 1.000000000 +Ar D + 0.696000000 1.000000000 +#BASIS SET: (15s,10p,2d) -> [6s,4p,2d] +K S +31478.746764000 0.003983865 + 4726.887606600 0.030501760 + 1075.434535300 0.150737526 + 303.398110230 0.519129398 + 98.327112831 1.036695700 + 33.636222177 0.763989632 +K S + 65.639209962 -0.282426171 + 7.316259222 1.691493586 + 2.890258014 1.296533195 +K S + 4.545974896 -0.007634356 + 0.704041241 0.025635719 + 0.282668890 0.016606859 +K S + 0.029058164 1.000000000 +K S + 0.012111638 1.000000000 +K S + 0.004037213 1.000000000 +K P + 361.224921540 0.020906480 + 84.670222166 0.150436417 + 26.469088236 0.554400611 + 9.265807761 1.040900999 + 3.342338829 0.678253412 +K P + 1.510087610 0.752481911 + 0.565683752 1.370858503 + 0.208170085 0.660476331 +K P + 0.041737000 1.000000000 +K P + 0.013912333 1.000000000 +K D + 0.353000000 1.000000000 +K D + 0.098000000 1.000000000 +#BASIS SET: (15s,10p,4d) -> [6s,4p,2d] +Ca S +35138.713929000 0.003948252 + 5276.411134800 0.030234244 + 1200.469258900 0.149520197 + 338.718105420 0.515973457 + 109.853859220 1.033951030 + 37.608880299 0.769379335 +Ca S + 73.107977555 -0.282685250 + 8.240770569 1.679609214 + 3.295981299 1.280376602 +Ca S + 5.234180091 -0.007686860 + 0.841872205 0.025382376 + 0.365102940 0.016512172 +Ca S + 0.051222403 1.000000000 +Ca S + 0.019825111 1.000000000 +Ca S + 0.006608370 1.000000000 +Ca P + 413.113138930 0.020327135 + 96.935786224 0.147302764 + 30.372154659 0.548871673 + 10.684776830 1.044065982 + 3.882125835 0.686534907 +Ca P + 1.799301629 0.754102469 + 0.691890565 1.340929660 + 0.263640241 0.563919894 +Ca P + 0.074979000 1.000000000 +Ca P + 0.024993000 1.000000000 +Ca D + 5.497909388 0.073770011 + 1.317712803 0.260528532 + 0.321886826 0.452338364 +Ca D + 0.070528615 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Sc S +38956.081804000 0.003929321 + 5849.573363700 0.030093221 + 1330.881315400 0.148903710 + 375.555341650 0.514642829 + 121.872613700 1.033770807 + 41.760243729 0.774368516 +Sc S + 81.060633953 -0.283185523 + 9.205982397 1.677080698 + 3.706321573 1.259473368 +Sc S + 5.988890999 -0.007782137 + 0.973634324 0.025499693 + 0.420410192 0.016191561 +Sc S + 0.059440552 1.000000000 +Sc S + 0.022897806 1.000000000 +Sc S + 0.007632602 1.000000000 +Sc P + 466.314812620 0.019984300 + 109.512170970 0.145610431 + 34.375921827 0.546874662 + 12.142096955 1.047900601 + 4.433676767 0.688948903 +Sc P + 2.097129187 0.756192147 + 0.809776070 1.317821223 + 0.308340466 0.543122682 +Sc P + 0.089748000 1.000000000 +Sc P + 0.029916000 1.000000000 +Sc D + 19.240334928 0.027039082 + 5.117899590 0.138036847 + 1.655427883 0.348690864 + 0.540163556 0.485941857 +Sc D + 0.162112145 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Ti S +42961.512185000 0.003912764 + 6450.975916900 0.029969820 + 1467.721091500 0.148363527 + 414.209973550 0.513472853 + 134.487158400 1.033536548 + 46.122209796 0.778542339 +Ti S + 89.447762543 -0.283854013 + 10.223346060 1.677278533 + 4.135377427 1.241192846 +Ti S + 6.789618145 -0.007839999 + 1.110673069 0.025495493 + 0.475659756 0.016061173 +Ti S + 0.065986957 1.000000000 +Ti S + 0.025210342 1.000000000 +Ti S + 0.008403447 1.000000000 +Ti P + 522.036847820 0.019754180 + 122.686494890 0.144606776 + 38.572903611 0.546690042 + 13.672169319 1.053164754 + 5.011852936 0.691112134 +Ti P + 2.413192828 0.758034371 + 0.932522700 1.303624140 + 0.354290584 0.536386533 +Ti P + 0.101561000 1.000000000 +Ti P + 0.033853667 1.000000000 +Ti D + 23.465125957 0.026536380 + 6.333259383 0.137964540 + 2.076648995 0.353126442 + 0.690273620 0.486471242 +Ti D + 0.210887386 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +V S +47160.376060000 0.001449869 + 7081.411087100 0.011106435 + 1611.162122300 0.055005424 + 454.729405510 0.190602526 + 147.713212080 0.384350230 + 50.699538950 0.290955468 +V S + 98.262492669 -0.109423379 + 11.294293099 0.645394904 + 4.585336010 0.471178808 +V S + 7.635968959 -0.224549491 + 1.253983669 0.725948528 + 0.532719354 0.455605827 +V S + 0.072246240 1.000000000 +V S + 0.027358087 1.000000000 +V S + 0.009119362 1.000000000 +V P + 580.550449880 0.009731511 + 136.523411270 0.071531241 + 42.983958820 0.271976884 + 15.282798763 0.526189889 + 5.620249515 0.344525335 +V P + 2.748538642 0.340403965 + 1.061855007 0.579839961 + 0.402355186 0.239116431 +V P + 0.111248000 1.000000000 +V P + 0.037082667 1.000000000 +V D + 27.358434017 0.026641927 + 7.454060425 0.139953117 + 2.463391785 0.357510666 + 0.824809253 0.484883541 +V D + 0.252579047 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Cr S +51528.086349000 0.001440582 + 7737.210348700 0.011036202 + 1760.374847000 0.054676652 + 496.877065440 0.189650381 + 161.465205980 0.382954128 + 55.466352268 0.290900507 +Cr S + 107.547329990 -0.109322811 + 12.408671897 0.644725995 + 5.042362883 0.462627126 +Cr S + 8.546164017 -0.227110133 + 1.390044122 0.733015276 + 0.560666029 0.442255654 +Cr S + 0.071483706 1.000000000 +Cr S + 0.028250688 1.000000000 +Cr S + 0.009416896 1.000000000 +Cr P + 640.485360960 0.009612672 + 150.697111940 0.070889835 + 47.503755296 0.270652590 + 16.934120165 0.524373434 + 6.240968059 0.341079947 +Cr P + 3.088546321 0.339739869 + 1.179104777 0.572720629 + 0.433697744 0.245827282 +Cr P + 0.120675000 1.000000000 +Cr P + 0.040225000 1.000000000 +Cr D + 27.559479426 0.030612488 + 7.468702033 0.155932709 + 2.434590357 0.369844213 + 0.782447548 0.470711181 +Cr D + 0.219957743 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Mn S +56137.009037000 0.001432130 + 8429.206394300 0.010972509 + 1917.827723300 0.054382469 + 541.362301980 0.188843351 + 176.000691420 0.381980251 + 60.500477010 0.291567726 +Mn S + 117.172828820 -0.109336613 + 13.596973368 0.643050394 + 5.548399634 0.458489706 +Mn S + 9.466285353 -0.225389773 + 1.559500607 0.723077587 + 0.652302059 0.453007215 +Mn S + 0.084003734 1.000000000 +Mn S + 0.031256099 1.000000000 +Mn S + 0.010418700 1.000000000 +Mn P + 706.004975350 0.009505552 + 166.197288200 0.070356271 + 52.452061906 0.270055570 + 18.746932862 0.525743446 + 6.928299162 0.342540332 +Mn P + 3.477220494 0.339940737 + 1.340690645 0.572038363 + 0.504988030 0.238476058 +Mn P + 0.127650000 1.000000000 +Mn P + 0.042550000 1.000000000 +Mn D + 35.423264935 0.026985304 + 9.781422145 0.143834586 + 3.267348877 0.364189584 + 1.102647219 0.481526707 +Mn D + 0.337432059 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Fe S +60923.640643000 0.001430225 + 9147.889398200 0.010958790 + 2081.350592700 0.054332554 + 587.559770670 0.188849950 + 191.090439900 0.382530699 + 65.732730112 0.293083360 +Fe S + 127.258919280 -0.109645649 + 14.830913010 0.643876313 + 6.065330741 0.454723473 +Fe S + 10.449943710 -0.225396400 + 1.724522800 0.721643982 + 0.717721773 0.449854929 +Fe S + 0.091449828 1.000000000 +Fe S + 0.033706691 1.000000000 +Fe S + 0.011235564 1.000000000 +Fe P + 773.437509950 0.009432574 + 182.151497140 0.070029621 + 57.547272758 0.269936520 + 20.614988935 0.527000110 + 7.634855789 0.342841480 +Fe P + 3.871932799 0.339744030 + 1.492472413 0.568425940 + 0.560612850 0.236493658 +Fe P + 0.134915000 1.000000000 +Fe P + 0.044971667 1.000000000 +Fe D + 38.968133419 0.027879664 + 10.800067078 0.148583200 + 3.613645800 0.369054795 + 1.212996789 0.477451009 +Fe D + 0.365243932 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Co S +65902.208257000 0.001428461 + 9895.389602700 0.010946073 + 2251.430578900 0.054285954 + 635.610970840 0.188851791 + 206.788206810 0.383016350 + 71.179242971 0.294435513 +Co S + 137.772680400 -0.109902217 + 16.118079243 0.644555374 + 6.603032771 0.451167879 +Co S + 11.479915788 -0.225938469 + 1.895642632 0.722314090 + 0.784662321 0.449038123 +Co S + 0.098425774 1.000000000 +Co S + 0.035945742 1.000000000 +Co S + 0.011981914 1.000000000 +Co P + 843.643585750 0.009386610 + 198.763869940 0.069880209 + 62.854963098 0.270370703 + 22.562842280 0.529047869 + 8.371320913 0.343570296 +Co P + 4.285871980 0.340279990 + 1.650804182 0.566933924 + 0.618342311 0.236179798 +Co P + 0.141308000 1.000000000 +Co P + 0.047102667 1.000000000 +Co D + 42.927867612 0.028487788 + 11.942533053 0.152069513 + 4.004649566 0.373109140 + 1.341319380 0.475498377 +Co D + 0.400150097 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Ni S +71074.803211000 0.001426039 +10672.020941000 0.010928237 + 2428.138900700 0.054212627 + 685.535951480 0.188747689 + 223.100728630 0.383246170 + 76.842014042 0.295506371 +Ni S + 148.711220160 -0.110144431 + 17.459154987 0.645214270 + 7.162528067 0.447978381 +Ni S + 12.556137125 -0.226454032 + 2.073574049 0.723209593 + 0.853826406 0.448680265 +Ni S + 0.105367663 1.000000000 +Ni S + 0.038134088 1.000000000 +Ni S + 0.012711363 1.000000000 +Ni P + 916.736086620 0.009343964 + 216.061399130 0.069737375 + 68.383914817 0.270734950 + 24.593843952 0.530783015 + 9.139296020 0.344102294 +Ni P + 4.719337175 0.340760820 + 1.816184923 0.565801696 + 0.678407507 0.236167174 +Ni P + 0.146588000 1.000000000 +Ni P + 0.048862667 1.000000000 +Ni D + 47.093832108 0.028982317 + 13.146463975 0.154949960 + 4.417054893 0.376331151 + 1.477156508 0.473650960 +Ni D + 0.437359218 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Cu S +76381.348056000 0.001433608 +11468.777499000 0.010986750 + 2609.424649500 0.054513652 + 736.750330980 0.189901283 + 239.824199580 0.385819592 + 82.656829252 0.297906075 +Cu S + 160.135441960 -0.111467786 + 18.834177695 0.653493010 + 7.717659574 0.447705344 +Cu S + 13.710846717 -0.228709111 + 2.234989567 0.734644230 + 0.878183601 0.432730709 +Cu S + 0.087187458 1.000000000 +Cu S + 0.032969115 1.000000000 +Cu S + 0.010989705 1.000000000 +Cu P + 991.240757820 0.009387850 + 233.693761160 0.070208282 + 74.020930927 0.273235222 + 26.664967447 0.535807927 + 9.919208748 0.345757949 +Cu P + 5.151955393 0.342291081 + 1.963820583 0.564565925 + 0.715600970 0.240785843 +Cu P + 0.155065000 1.000000000 +Cu P + 0.051688333 1.000000000 +Cu D + 47.335049590 0.032375548 + 13.161666077 0.168102187 + 4.369377724 0.384777080 + 1.413292511 0.461478802 +Cu D + 0.388780015 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Zn S +82000.711629000 0.001421076 +12312.471777000 0.010891499 + 2801.394419300 0.054057188 + 790.994243020 0.188474639 + 257.565510790 0.383465493 + 88.814933400 0.297237942 +Zn S + 171.863537160 -0.110518495 + 20.302534785 0.646077170 + 8.346412307 0.442201173 +Zn S + 14.847536940 -0.227053093 + 2.449502951 0.724332179 + 0.998458218 0.448364956 +Zn S + 0.118913079 1.000000000 +Zn S + 0.042297429 1.000000000 +Zn S + 0.014099143 1.000000000 +Zn P + 1071.518537200 0.009276780 + 252.697121520 0.069541149 + 80.100829126 0.271567726 + 28.903393172 0.534013556 + 10.768899879 0.345013234 +Zn P + 5.644621253 0.341296002 + 2.167829135 0.563905220 + 0.805408983 0.236761097 +Zn P + 0.162455000 1.000000000 +Zn P + 0.054151667 1.000000000 +Zn D + 56.088939191 0.029588869 + 15.751908917 0.158725714 + 5.311581237 0.379762292 + 1.773790492 0.468989592 +Zn D + 0.519755837 1.000000000 +#BASIS SET: (15s,11p,6d) -> [6s,5p,3d] +Ga S +87842.126296000 0.001427159 +13189.496402000 0.010938894 + 3000.948214100 0.054308200 + 847.384259660 0.189510560 + 276.009806420 0.386151859 + 95.216672071 0.300510827 +Ga S + 184.007039680 -0.111244620 + 21.827051433 0.648313229 + 9.002696376 0.443583836 +Ga S + 16.033176938 -0.230142996 + 2.670772488 0.729468615 + 1.125283417 0.462149770 +Ga S + 0.159676088 1.000000000 +Ga S + 0.057643045 1.000000000 +Ga S + 0.019214348 1.000000000 +Ga P + 1167.266584400 0.009097402 + 275.380627890 0.068456273 + 87.375073070 0.269222939 + 31.597254670 0.535078979 + 11.824122798 0.352790628 +Ga P + 6.288184513 0.339382445 + 2.519985324 0.568719476 + 1.016972631 0.277176949 +Ga P + 0.247483736 1.000000000 +Ga P + 0.066685294 1.000000000 +Ga P + 0.022228431 1.000000000 +Ga D + 65.354237674 0.027370146 + 18.504656747 0.150994640 + 6.317962063 0.374853285 + 2.164138943 0.475106069 +Ga D + 0.666930928 1.000000000 +Ga D + 0.207000000 1.000000000 +#BASIS SET: (15s,11p,6d) -> [6s,5p,3d] +Ge S +93889.836642000 0.001423398 +14097.497528000 0.010910796 + 3207.547730900 0.054183706 + 905.767272690 0.189228203 + 295.110146930 0.386128470 + 101.847131410 0.301640507 +Ge S + 196.567196620 -0.111187709 + 23.405292522 0.646160074 + 9.683911670 0.441889046 +Ge S + 17.269736544 -0.230274214 + 2.896462216 0.730171694 + 1.255362141 0.461972223 +Ge S + 0.202130815 1.000000000 +Ge S + 0.073867911 1.000000000 +Ge S + 0.024622637 1.000000000 +Ge P + 1259.208599500 0.009011546 + 297.156263820 0.067986842 + 94.353387522 0.268538565 + 34.176329677 0.536596492 + 12.816139615 0.356335150 +Ge P + 6.847102978 0.339006931 + 2.771736394 0.568093653 + 1.145841818 0.272465399 +Ge P + 0.306796315 1.000000000 +Ge P + 0.089283644 1.000000000 +Ge P + 0.029761215 1.000000000 +Ge D + 74.782168177 0.025755860 + 21.310849759 0.145368161 + 7.346479236 0.371342099 + 2.565627140 0.480029984 +Ge D + 0.819817731 1.000000000 +Ge D + 0.246000000 1.000000000 +#BASIS SET: (15s,11p,6d) -> [6s,5p,3d] +As S +100146.525540000 0.001425835 +15036.861711000 0.010930177 + 3421.290283300 0.054294175 + 966.169657170 0.189760782 + 314.873940260 0.387751955 + 108.708237900 0.304028120 +As S + 209.542389500 -0.111620942 + 25.038221139 0.646976078 + 10.390964343 0.442236087 +As S + 18.555090093 -0.229941906 + 3.128121745 0.733191076 + 1.388488507 0.455336539 +As S + 0.247143621 1.000000000 +As S + 0.091429429 1.000000000 +As S + 0.030476476 1.000000000 +As P + 1355.644350700 0.008918251 + 319.999292700 0.067454751 + 101.677340920 0.267597721 + 36.886323845 0.537768445 + 13.861115909 0.359925702 +As P + 7.426066691 0.340368496 + 3.031624719 0.570301493 + 1.278307834 0.266061702 +As P + 0.375685034 1.000000000 +As P + 0.113948055 1.000000000 +As P + 0.037982685 1.000000000 +As D + 84.445514539 0.024518403 + 24.190416102 0.141074547 + 8.404501512 0.368752289 + 2.980897075 0.484095614 +As D + 0.979092434 1.000000000 +As D + 0.293000000 1.000000000 +#BASIS SET: (15s,11p,6d) -> [6s,5p,3d] +Se S +106612.200270000 0.001427489 +16007.604701000 0.010943525 + 3642.169970700 0.054374172 + 1028.591299300 0.190180929 + 335.302988880 0.389130217 + 115.801291540 0.306202071 +Se S + 222.933250200 -0.111988080 + 26.726257934 0.647521242 + 11.124501923 0.442419767 +Se S + 19.888520061 -0.228572278 + 3.366847380 0.735913600 + 1.524927784 0.443301996 +Se S + 0.296300379 1.000000000 +Se S + 0.110092890 1.000000000 +Se S + 0.036697630 1.000000000 +Se P + 1455.906812000 0.008820360 + 343.751018310 0.066875852 + 109.295549640 0.266405781 + 39.707711022 0.538349284 + 14.950185232 0.363032820 +Se P + 8.020896209 0.341538070 + 3.293464976 0.572579066 + 1.405860244 0.255498132 +Se P + 0.450761232 1.000000000 +Se P + 0.133534133 1.000000000 +Se P + 0.044511378 1.000000000 +Se D + 94.494024044 0.023490101 + 27.188185260 0.137477358 + 9.509156735 0.366499291 + 3.417051685 0.487509899 +Se D + 1.147959008 1.000000000 +Se D + 0.338000000 1.000000000 +#BASIS SET: (15s,11p,6d) -> [6s,5p,3d] +Br S +113286.387760000 0.001428304 +17009.626303000 0.010950417 + 3870.184256700 0.054421007 + 1093.035722700 0.190479077 + 356.397217970 0.390246427 + 123.125396430 0.308144325 +Br S + 236.740840070 -0.112280657 + 28.468661070 0.647759623 + 11.883443722 0.442355760 +Br S + 21.269633312 -0.226425763 + 3.612922684 0.738237120 + 1.662664897 0.426838687 +Br S + 0.348237932 1.000000000 +Br S + 0.130190314 1.000000000 +Br S + 0.043396771 1.000000000 +Br P + 1560.280188100 0.008716667 + 368.478592050 0.066243637 + 117.229788490 0.264956104 + 42.648909248 0.538391606 + 16.087225096 0.365793879 +Br P + 8.635281006 0.342487874 + 3.561366550 0.575006782 + 1.529262661 0.243303942 +Br P + 0.530642948 1.000000000 +Br P + 0.157027590 1.000000000 +Br P + 0.052342530 1.000000000 +Br D + 104.855186420 0.022650148 + 30.281143688 0.134554832 + 10.651394267 0.364744545 + 3.869945623 0.490445871 +Br D + 1.324087676 1.000000000 +Br D + 0.389000000 1.000000000 +#BASIS SET: (15s,11p,6d) -> [6s,5p,3d] +Kr S +120165.648750000 0.001429423 +18042.500169000 0.010959597 + 4105.180038800 0.054479647 + 1159.444724800 0.190812391 + 378.138103460 0.391404459 + 130.676100450 0.310073467 +Kr S + 250.963733530 -0.112586040 + 30.265930380 0.648163225 + 12.668110757 0.442402390 +Kr S + 22.697940101 -0.223919649 + 3.867301740 0.740609530 + 1.801370667 0.408036584 +Kr S + 0.403086391 1.000000000 +Kr S + 0.151705277 1.000000000 +Kr S + 0.050568426 1.000000000 +Kr P + 1668.573662300 0.008621501 + 394.138627980 0.065665507 + 125.466448540 0.263665767 + 45.704992729 0.538676586 + 17.270133229 0.368651675 +Kr P + 9.269948777 0.343461890 + 3.836461772 0.577847762 + 1.646716331 0.230756152 +Kr P + 0.614796865 1.000000000 +Kr P + 0.183194674 1.000000000 +Kr P + 0.061064891 1.000000000 +Kr D + 115.558686030 0.021945485 + 33.477985864 0.132112129 + 11.834450207 0.363333070 + 4.340825489 0.493004844 +Kr D + 1.507927316 1.000000000 +Kr D + 0.443000000 1.000000000 +#BASIS SET: (8s,7p,2d) -> [6s,4p,2d] +Rb S + 4.668788507 0.290085268 + 2.944242842 -0.677400904 + 0.581712630 0.457123895 +Rb S + 0.451479336 1.000000000 +Rb S + 0.216049235 1.000000000 +Rb S + 0.032088817 1.000000000 +Rb S + 0.013833878 1.000000000 +Rb S + 0.004611293 1.000000000 +Rb P + 5.523417948 0.051234729 + 3.412014965 -0.173370256 + 0.768990218 0.433396832 + 0.330880718 0.553543327 +Rb P + 0.134232684 1.000000000 +Rb P + 0.020642680 1.000000000 +Rb P + 0.006880893 1.000000000 +Rb D + 0.226000000 1.000000000 +Rb D + 0.027432281 1.000000000 +#BASIS SET: (7s,7p,5d) -> [5s,4p,2d] +Sr S + 5.927642877 0.196987654 + 3.069127481 -0.648522060 + 0.706754880 0.620647290 +Sr S + 0.338240243 1.000000000 +Sr S + 0.061768869 1.000000000 +Sr S + 0.025767593 1.000000000 +Sr S + 0.008589198 1.000000000 +Sr P + 2.432472000 -0.371450598 + 1.664234000 0.378568242 + 0.594554719 0.598744878 + 0.261526220 0.353140195 +Sr P + 0.102588140 1.000000000 +Sr P + 0.033223404 1.000000000 +Sr P + 0.011074468 1.000000000 +Sr D + 3.618081000 -0.007501000 + 0.996656000 0.108098000 + 0.390735000 0.278540000 + 0.122770000 0.477318000 +Sr D + 0.036655000 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Y S + 5.132958000 -1.386484546 + 4.240192000 1.945958117 + 1.298280000 0.441826032 +Y S + 0.829049543 1.000000000 +Y S + 0.347527589 1.000000000 +Y S + 0.068418879 1.000000000 +Y S + 0.027323993 1.000000000 +Y S + 0.009107998 1.000000000 +Y P + 2.727920000 -0.372498849 + 1.979050000 0.325720660 + 0.799808868 0.500946555 + 0.384093974 0.443859295 +Y P + 0.161735823 1.000000000 +Y P + 0.030000000 1.000000000 +Y P + 0.010000000 1.000000000 +Y D + 3.903083306 -0.009820979 + 1.136323430 0.191836297 + 0.456170439 0.405977885 + 0.174709507 0.438614855 +Y D + 0.061978797 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Zr S + 5.873789000 0.542555587 + 4.287270000 -0.952413332 + 1.464137000 -0.137039264 +Zr S + 0.837276823 1.000000000 +Zr S + 0.368498065 1.000000000 +Zr S + 0.077806859 1.000000000 +Zr S + 0.030273088 1.000000000 +Zr S + 0.010091029 1.000000000 +Zr P + 2.874224000 -0.466240869 + 2.119901000 0.458831339 + 0.788458211 0.588539125 + 0.363325798 0.358222322 +Zr P + 0.149517620 1.000000000 +Zr P + 0.030000000 1.000000000 +Zr P + 0.010000000 1.000000000 +Zr D + 4.289862388 -0.012212868 + 1.361555750 0.196924235 + 0.569375507 0.420578317 + 0.226749487 0.427570280 +Zr D + 0.083011032 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Nb S + 6.566301000 -0.949179079 + 4.586438000 1.573637288 + 3.753770000 0.363804230 +Nb S + 0.841877174 1.000000000 +Nb S + 0.381606662 1.000000000 +Nb S + 0.085819911 1.000000000 +Nb S + 0.032702330 1.000000000 +Nb S + 0.010900777 1.000000000 +Nb P + 3.070063000 -0.510251159 + 2.237964000 0.535705980 + 0.808019697 0.631022164 + 0.357833434 0.302059089 +Nb P + 0.138200853 1.000000000 +Nb P + 0.036000000 1.000000000 +Nb P + 0.012000000 1.000000000 +Nb D + 4.617097587 -0.013574477 + 1.566343848 0.203743105 + 0.669524258 0.429974531 + 0.271409469 0.417997548 +Nb D + 0.100544266 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Mo S + 7.203380000 -0.893106172 + 5.052295000 1.607409576 + 2.913533000 0.278041861 +Mo S + 0.978582187 1.000000000 +Mo S + 0.443691538 1.000000000 +Mo S + 0.092150091 1.000000000 +Mo S + 0.034802247 1.000000000 +Mo S + 0.011600749 1.000000000 +Mo P + 3.151866000 -0.718730409 + 2.453482000 0.764428879 + 0.850301922 0.648085856 + 0.369182372 0.267921152 +Mo P + 0.134906275 1.000000000 +Mo P + 0.038200000 1.000000000 +Mo P + 0.012733333 1.000000000 +Mo D + 5.004444550 -0.021587365 + 1.773682332 0.209586801 + 0.769505917 0.437308806 + 0.315308789 0.411239270 +Mo D + 0.117543744 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Tc S + 7.434402000 -1.143628997 + 5.551327000 1.875200056 + 3.023086000 0.239528544 +Tc S + 1.064744399 1.000000000 +Tc S + 0.481278085 1.000000000 +Tc S + 0.098299017 1.000000000 +Tc S + 0.036659978 1.000000000 +Tc S + 0.012219993 1.000000000 +Tc P + 3.449005000 -0.722775104 + 2.692737000 0.764589628 + 0.944273707 0.645332252 + 0.413481486 0.271956688 +Tc P + 0.154881523 1.000000000 +Tc P + 0.040300000 1.000000000 +Tc P + 0.013433333 1.000000000 +Tc D + 5.090626870 -0.032176405 + 2.015617851 0.212808025 + 0.881138872 0.444033092 + 0.364270948 0.407969331 +Tc D + 0.136784023 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Ru S + 7.936570000 -1.177208335 + 5.984245000 1.619705959 + 4.882220000 0.510658076 +Ru S + 1.103100216 1.000000000 +Ru S + 0.498188753 1.000000000 +Ru S + 0.106787114 1.000000000 +Ru S + 0.039191776 1.000000000 +Ru S + 0.013063925 1.000000000 +Ru P + 3.754609000 -0.707778736 + 2.916571000 0.749543915 + 1.032220957 0.646606096 + 0.452495538 0.270290868 +Ru P + 0.169870422 1.000000000 +Ru P + 0.043000000 1.000000000 +Ru P + 0.014333333 1.000000000 +Ru D + 5.734184662 -0.035266112 + 2.248368629 0.218025022 + 0.983769784 0.447095650 + 0.403794456 0.403717325 +Ru D + 0.149786182 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Rh S + 7.917744000 1.401404201 + 6.841207000 -1.797507266 + 2.959840000 -0.162257545 +Rh S + 1.316664344 1.000000000 +Rh S + 0.569071522 1.000000000 +Rh S + 0.100596952 1.000000000 +Rh S + 0.037071461 1.000000000 +Rh S + 0.012357154 1.000000000 +Rh P + 4.136079000 -0.551833280 + 2.946281000 0.613705335 + 1.079243192 0.640054345 + 0.466112178 0.259580508 +Rh P + 0.174531700 1.000000000 +Rh P + 0.041000000 1.000000000 +Rh P + 0.013666667 1.000000000 +Rh D + 6.884713164 -0.015962388 + 2.383730439 0.230475558 + 1.018438402 0.440758040 + 0.399574946 0.395676620 +Rh D + 0.139511203 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Pd S + 8.475640000 1.239239108 + 7.165717000 -1.656310997 + 3.182110000 -0.131786191 +Pd S + 1.397364420 1.000000000 +Pd S + 0.605329559 1.000000000 +Pd S + 0.102295142 1.000000000 +Pd S + 0.037338973 1.000000000 +Pd S + 0.012446324 1.000000000 +Pd P + 4.246097000 -0.823241050 + 3.392594000 0.870846599 + 1.197589126 0.635122258 + 0.526737506 0.272253388 +Pd P + 0.206070941 1.000000000 +Pd P + 0.037000000 1.000000000 +Pd P + 0.012333333 1.000000000 +Pd D + 7.361329098 -0.017199886 + 2.629103726 0.233137453 + 1.129274463 0.445363859 + 0.444716599 0.392936504 +Pd D + 0.155448938 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Ag S + 9.088442000 -1.980891880 + 7.540731000 2.755451335 + 2.794005000 0.227154084 +Ag S + 1.491813585 1.000000000 +Ag S + 0.635791594 1.000000000 +Ag S + 0.103684142 1.000000000 +Ag S + 0.037460004 1.000000000 +Ag S + 0.012486668 1.000000000 +Ag P + 4.451240000 -0.993521038 + 3.675263000 1.050052524 + 1.261062091 0.647475325 + 0.542124775 0.256215507 +Ag P + 0.202216170 1.000000000 +Ag P + 0.041200000 1.000000000 +Ag P + 0.013733333 1.000000000 +Ag D + 7.795667229 -0.017042912 + 2.892651024 0.234461548 + 1.247427320 0.447658775 + 0.493138177 0.390649546 +Ag D + 0.172850326 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Cd S + 9.727011000 -1.793007532 + 7.837523000 2.611031897 + 5.089194000 0.107484289 +Cd S + 1.498173833 1.000000000 +Cd S + 0.672813831 1.000000000 +Cd S + 0.132974249 1.000000000 +Cd S + 0.046915090 1.000000000 +Cd S + 0.015638363 1.000000000 +Cd P + 4.742716000 -1.041192305 + 3.936655000 1.100368233 + 1.356924314 0.653666394 + 0.587915695 0.246323691 +Cd P + 0.213712396 1.000000000 +Cd P + 0.051600000 1.000000000 +Cd P + 0.017200000 1.000000000 +Cd D + 7.863104086 -0.021376239 + 3.293505913 0.225963996 + 1.450367603 0.452944030 + 0.593733168 0.392189720 +Cd D + 0.217601415 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +In S + 283.522974450 0.000701321 + 23.324282101 -0.090887432 + 16.868026844 0.280968252 + 6.786649814 -0.706978325 + 1.678259602 0.986716449 + 0.783968704 0.625685763 +In S + 1.827665478 -0.341516402 + 0.837534925 -0.596967243 +In S + 0.166430690 1.000000000 +In S + 0.061143743 1.000000000 +In S + 0.020381248 1.000000000 +In P + 14.699191826 0.092248042 + 8.870903805 -0.324370293 + 1.134290589 0.611622170 + 0.526676524 0.176096404 +In P + 2.328443367 1.000000000 +In P + 0.168591449 1.000000000 +In P + 0.050070381 1.000000000 +In P + 0.016690127 1.000000000 +In D + 31.378655926 0.005400700 + 18.290046326 -0.011208559 + 3.255189459 0.303845192 + 1.387484258 0.540781100 + 0.542489627 0.382326800 +In D + 0.180000000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +Sn S + 375.951561770 0.001522488 + 23.661818008 -0.167760650 + 19.946281315 0.339890904 + 6.824027045 -0.844417915 + 1.877148872 0.926469528 + 0.820331992 0.530910945 +Sn S + 10.341549887 -0.009033112 + 1.367252416 0.229808777 +Sn S + 0.183148438 1.000000000 +Sn S + 0.069547226 1.000000000 +Sn S + 0.023182409 1.000000000 +Sn P + 21.293597748 0.037103218 + 8.817184250 -0.323517097 + 1.234702837 0.838467609 + 0.578691426 0.232949770 +Sn P + 2.508405028 1.000000000 +Sn P + 0.212985777 1.000000000 +Sn P + 0.067364585 1.000000000 +Sn P + 0.022454862 1.000000000 +Sn D + 39.693023177 0.003918573 + 20.852179275 -0.006821007 + 3.690783277 0.279384205 + 1.584940453 0.526074099 + 0.627726934 0.361494653 +Sn D + 0.205000000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +Sb S + 372.761391660 0.001587806 + 22.689478596 -0.150276056 + 18.391547037 0.359158130 + 7.640627141 -0.748050911 + 1.905200023 0.920175817 + 0.930071078 0.467540796 +Sb S + 10.584496987 -0.014845337 + 1.468024277 0.352894920 +Sb S + 0.216211900 1.000000000 +Sb S + 0.083546307 1.000000000 +Sb S + 0.027848769 1.000000000 +Sb P + 15.926550950 0.132069500 + 10.052739237 -0.415111493 + 1.268218373 0.741979726 + 0.571966209 0.155807727 +Sb P + 2.619075124 1.000000000 +Sb P + 0.251832827 1.000000000 +Sb P + 0.083389128 1.000000000 +Sb P + 0.027796376 1.000000000 +Sb D + 45.485063360 0.003255642 + 18.504059617 -0.005495297 + 3.915603231 0.279888064 + 1.714219601 0.512733778 + 0.696754782 0.332888027 +Sb D + 0.230600000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +Te S + 396.479546590 0.002630773 + 21.919773309 -0.132035171 + 18.061271390 0.362031978 + 8.140346324 -0.755911203 + 2.070599880 0.791929284 + 0.977151851 0.405583425 +Te S + 11.263563841 -0.015212984 + 1.612269606 0.352021405 +Te S + 0.250954017 1.000000000 +Te S + 0.097478453 1.000000000 +Te S + 0.032492818 1.000000000 +Te P + 17.479502221 0.115177992 + 10.433943171 -0.412053027 + 1.362302476 0.787605781 + 0.592396163 0.152832990 +Te P + 2.796173767 1.000000000 +Te P + 0.297664010 1.000000000 +Te P + 0.096151090 1.000000000 +Te P + 0.032050363 1.000000000 +Te D + 50.821835991 0.003376347 + 18.884095378 -0.003522141 + 4.252730463 0.282542161 + 1.875755709 0.520393729 + 0.770692828 0.322135417 +Te D + 0.250000000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +I S + 445.904891760 0.002003729 + 23.336842412 -0.149893973 + 19.583446104 0.364364749 + 8.511208919 -0.755381382 + 2.199616186 0.828163594 + 1.066897045 0.421610481 +I S + 11.720547572 -0.016160235 + 1.762598645 0.352715252 +I S + 0.286974763 1.000000000 +I S + 0.112276096 1.000000000 +I S + 0.037425365 1.000000000 +I P + 20.499027254 0.077159336 + 10.558754576 -0.383703728 + 1.501589548 0.835541747 + 0.645971731 0.167872595 +I P + 3.028865677 1.000000000 +I P + 0.345065918 1.000000000 +I P + 0.111345138 1.000000000 +I P + 0.037115046 1.000000000 +I D + 51.235354920 0.004034513 + 15.616239482 -0.005076811 + 4.526600214 0.291510654 + 2.052980877 0.511457836 + 0.876402816 0.312320253 +I D + 0.309000000 1.000000000 +#BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f] +Xe S + 6420.248165600 0.000250922 + 983.545306640 0.001625195 + 219.438813640 0.004603711 + 23.012587807 -0.146987072 + 18.048324490 0.575248703 +Xe S + 11.752550163 0.660384202 + 6.239091720 0.384705247 +Xe S + 2.625721132 1.000000000 +Xe S + 1.290504294 1.000000000 +Xe S + 0.362041851 1.000000000 +Xe S + 0.140698881 1.000000000 +Xe S + 0.046899627 1.000000000 +Xe P + 193.814325450 0.000953948 + 21.725228086 0.057393353 + 9.889160564 -0.279742666 +Xe P + 13.960683826 -0.050950158 + 4.092894710 0.366692118 + 2.254681546 0.726194569 + 1.154659618 0.355558717 +Xe P + 0.523219231 1.000000000 +Xe P + 0.219455698 1.000000000 +Xe P + 0.086158997 1.000000000 +Xe P + 0.028719666 1.000000000 +Xe D + 135.603000380 0.000818735 + 38.727062692 0.006089765 + 15.377328089 -0.009278299 + 5.260253769 0.228907856 + 2.659062742 0.444344071 + 1.293820512 0.360294830 +Xe D + 0.580508301 1.000000000 +Xe D + 0.180000000 1.000000000 +Xe F + 0.496527930 1.000000000 +Xe F + 2.500000000 1.000000000 +#BASIS SET: (8s,7p,2d) -> [6s,4p,2d] +Cs S + 5.877811344 0.128599950 + 4.363153829 -0.346325697 + 1.804847516 0.699306371 +Cs S + 0.374852371 1.000000000 +Cs S + 0.163848588 1.000000000 +Cs S + 0.027230462 1.000000000 +Cs S + 0.011991533 1.000000000 +Cs S + 0.003997178 1.000000000 +Cs P + 4.275185615 0.045723074 + 1.965666336 -0.250199620 + 0.476891952 0.556608501 + 0.215297496 0.582185534 +Cs P + 0.091450850 1.000000000 +Cs P + 0.017592078 1.000000000 +Cs P + 0.005864026 1.000000000 +Cs D + 0.133000000 1.000000000 +Cs D + 0.033216215 1.000000000 +#BASIS SET: (7s,7p,5d) -> [5s,4p,2d] +Ba S + 2.396190000 -5.955476671 + 2.243305000 6.680564824 + 0.717402000 -0.570553470 +Ba S + 0.274200735 1.000000000 +Ba S + 0.040933264 1.000000000 +Ba S + 0.018060156 1.000000000 +Ba S + 0.006020052 1.000000000 +Ba P + 2.926742000 0.798152768 + 2.520718000 -1.070754883 + 0.675781809 0.349407814 + 0.319858445 0.650411107 +Ba P + 0.132217924 1.000000000 +Ba P + 0.033039565 1.000000000 +Ba P + 0.011013188 1.000000000 +Ba D + 0.966315000 -0.908938000 + 0.893828000 0.947240000 + 0.273195000 0.322057000 + 0.103891000 0.473260000 +Ba D + 0.035578000 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +La S + 5.087399000 -0.441737079 + 4.270978000 0.858124897 +La S + 2.182380400 1.000000000 +La S + 0.489549265 1.000000000 +La S + 0.232920325 1.000000000 +La S + 0.055595530 1.000000000 +La S + 0.022795185 1.000000000 +La S + 0.007598395 1.000000000 +La P + 3.025161000 -0.285802667 + 2.382095000 0.517183646 + 0.672466581 -0.448231160 + 0.325194272 -0.588648439 +La P + 0.136354894 1.000000000 +La P + 0.025100000 1.000000000 +La P + 0.008366667 1.000000000 +La D + 1.266718202 -0.174455794 + 0.890498827 0.251372362 + 0.329472910 0.446040682 + 0.133987888 0.448782772 +La D + 0.051275503 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Ce S +66920.681013000 0.000005335 + 7142.418999500 0.000062907 + 1149.227900100 0.000408713 + 626.047400040 0.000080491 + 137.281299710 0.003558895 +Ce S + 36.635533038 1.000000000 +Ce S + 25.975592159 1.000000000 +Ce S + 11.889999574 1.000000000 +Ce S + 3.025214161 1.000000000 +Ce S + 1.566877237 1.000000000 +Ce S + 0.593268154 1.000000000 +Ce S + 0.263431065 1.000000000 +Ce S + 0.049133748 1.000000000 +Ce S + 0.020685546 1.000000000 +Ce S + 0.006895182 1.000000000 +Ce P + 327.075619560 -0.000334897 + 109.945640070 -0.000262610 + 21.575915783 -0.070670946 + 13.204880001 0.248027970 + 2.900453997 -0.258309940 +Ce P + 6.442659732 -0.108092520 + 3.787456911 -0.237999750 + 1.832821481 -0.197539930 +Ce P + 1.053777129 1.000000000 +Ce P + 0.527329104 1.000000000 +Ce P + 0.213153218 1.000000000 +Ce P + 0.034898393 1.000000000 +Ce P + 0.011632798 1.000000000 +Ce D + 351.432969510 0.000154146 + 111.982859580 0.000720607 + 35.871595375 0.006015576 + 13.727132278 -0.062660282 + 7.430018990 0.180240011 + 3.362210864 0.433074840 +Ce D + 1.431236588 1.000000000 +Ce D + 0.437091743 1.000000000 +Ce D + 0.127354872 1.000000000 +Ce F + 79.378991738 0.004576677 + 28.911396995 0.033441257 + 13.740248106 0.084318250 + 6.226629563 0.210598900 + 2.520764423 0.321181870 +Ce F + 0.948119205 1.000000000 +Ce F + 0.313874998 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Pr S +66920.681015000 0.000007637 +10906.625000000 0.000051569 + 2635.414699600 0.000245019 + 713.905100610 0.000877224 + 140.013899670 0.004175617 +Pr S + 38.100154093 1.000000000 +Pr S + 27.016551206 1.000000000 +Pr S + 12.532871591 1.000000000 +Pr S + 3.166794954 1.000000000 +Pr S + 1.647754601 1.000000000 +Pr S + 0.615749741 1.000000000 +Pr S + 0.277502981 1.000000000 +Pr S + 0.052191416 1.000000000 +Pr S + 0.021039700 1.000000000 +Pr S + 0.007013233 1.000000000 +Pr P + 335.085961050 -0.000396831 + 109.623900030 -0.000884797 + 22.097167348 -0.070603385 + 13.617749969 0.247477150 + 2.833793399 -0.257761340 +Pr P + 6.425983417 -0.108339670 + 4.071644627 -0.240273400 + 1.876616929 -0.197179440 +Pr P + 0.876593485 1.000000000 +Pr P + 0.437303321 1.000000000 +Pr P + 0.187928362 1.000000000 +Pr P + 0.035682474 1.000000000 +Pr P + 0.011894158 1.000000000 +Pr D + 354.291458850 0.000192953 + 107.356161420 0.000982618 + 36.668977420 0.007835409 + 14.289045043 -0.046781474 + 7.310666975 0.202243930 + 3.382484162 0.435522380 +Pr D + 1.454783024 1.000000000 +Pr D + 0.441012655 1.000000000 +Pr D + 0.126741533 1.000000000 +Pr F + 80.308931263 0.005108488 + 29.466393817 0.040588974 + 14.273415822 0.087182341 + 6.938616387 0.208579180 + 2.911715731 0.332352950 +Pr F + 1.122783643 1.000000000 +Pr F + 0.384943843 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Nd S +67945.589998000 0.000015300 + 9404.408299900 0.000126744 + 2084.317699300 0.000612217 + 586.989501460 0.001773947 + 142.940599590 0.005391481 +Nd S + 39.693624133 1.000000000 +Nd S + 28.133555003 1.000000000 +Nd S + 13.073869856 1.000000000 +Nd S + 3.346273322 1.000000000 +Nd S + 1.724049041 1.000000000 +Nd S + 0.642029410 1.000000000 +Nd S + 0.282824449 1.000000000 +Nd S + 0.051912354 1.000000000 +Nd S + 0.021700000 1.000000000 +Nd S + 0.007233333 1.000000000 +Nd P + 337.917910980 -0.000686847 + 106.726309850 -0.001578701 + 22.902021939 -0.072541474 + 14.182626993 0.247383240 + 2.983382001 -0.259169280 +Nd P + 6.699180479 -0.108808180 + 4.131389819 -0.240757640 + 1.929652195 -0.190532170 +Nd P + 0.982899171 1.000000000 +Nd P + 0.467251121 1.000000000 +Nd P + 0.191013012 1.000000000 +Nd P + 0.032216083 1.000000000 +Nd P + 0.010738694 1.000000000 +Nd D + 349.971039990 0.000253258 + 106.309160320 0.001995410 + 38.084790456 0.010264027 + 15.190266675 -0.031479364 + 7.346842490 0.223946420 + 3.745718625 0.436950510 +Nd D + 1.820686438 1.000000000 +Nd D + 0.804674314 1.000000000 +Nd D + 0.155804598 1.000000000 +Nd F + 77.665409193 0.006330767 + 29.584871085 0.043162868 + 14.306700869 0.098413837 + 6.796113191 0.221662410 + 2.831262307 0.335581170 +Nd F + 1.071615026 1.000000000 +Nd F + 0.352874319 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Pm S +69643.016176000 0.000028524 +10512.975999000 0.000219106 + 2302.557796900 0.001138915 + 604.323260680 0.003689282 + 155.762299410 0.007762563 +Pm S + 43.173804972 1.000000000 +Pm S + 27.981875362 1.000000000 +Pm S + 13.759168425 1.000000000 +Pm S + 3.472621161 1.000000000 +Pm S + 1.787680972 1.000000000 +Pm S + 0.663859326 1.000000000 +Pm S + 0.294322866 1.000000000 +Pm S + 0.053777377 1.000000000 +Pm S + 0.022018457 1.000000000 +Pm S + 0.007339486 1.000000000 +Pm P + 339.764584920 -0.000855338 + 106.615829620 -0.002208478 + 23.794945082 -0.074383344 + 14.890097958 0.244969020 + 3.141493006 -0.263503030 +Pm P + 6.817692583 -0.108901890 + 4.236089066 -0.237185060 + 1.807070079 -0.192821920 +Pm P + 0.837637902 1.000000000 +Pm P + 0.334372435 1.000000000 +Pm P + 0.096665954 1.000000000 +Pm P + 0.029345375 1.000000000 +Pm P + 0.009781792 1.000000000 +Pm D + 340.781663240 0.000400907 + 103.679543400 0.002610787 + 37.212747099 0.014168065 + 16.602821939 -0.011024497 + 7.174001308 0.242870430 + 3.548181268 0.431829020 +Pm D + 1.603122715 1.000000000 +Pm D + 0.527885989 1.000000000 +Pm D + 0.151810131 1.000000000 +Pm F + 72.470874239 0.009329500 + 29.754673135 0.048048088 + 15.159459966 0.104347210 + 7.305915856 0.233745440 + 3.123583607 0.341342770 +Pm F + 1.229657033 1.000000000 +Pm F + 0.426519658 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Sm S +70078.183999000 0.000097230 +10598.384001000 0.000730399 + 2413.865981300 0.003524197 + 677.749583540 0.010873685 + 208.507299610 0.017823374 +Sm S + 39.361834556 1.000000000 +Sm S + 28.000117581 1.000000000 +Sm S + 14.359901230 1.000000000 +Sm S + 3.611508144 1.000000000 +Sm S + 1.845243666 1.000000000 +Sm S + 0.687553987 1.000000000 +Sm S + 0.300046879 1.000000000 +Sm S + 0.053898523 1.000000000 +Sm S + 0.022400000 1.000000000 +Sm S + 0.007466667 1.000000000 +Sm P + 365.652863010 -0.001219690 + 105.297739490 -0.003590900 + 24.339551161 -0.075731144 + 15.293513699 0.244726370 + 3.210195935 -0.259848930 +Sm P + 7.196992729 -0.109776350 + 4.394460907 -0.243114100 + 1.826113116 -0.186526020 +Sm P + 0.841858489 1.000000000 +Sm P + 0.322554480 1.000000000 +Sm P + 0.087960642 1.000000000 +Sm P + 0.027281849 1.000000000 +Sm P + 0.009093950 1.000000000 +Sm D + 388.422599530 0.000432630 + 117.358660870 0.003465784 + 41.345650947 0.016632858 + 20.624528720 0.005900420 + 7.351128357 0.260204190 + 3.817040917 0.431985730 +Sm D + 1.841622744 1.000000000 +Sm D + 0.781384522 1.000000000 +Sm D + 0.152362071 1.000000000 +Sm F + 74.435310286 0.010265397 + 29.270586194 0.058266711 + 14.541852327 0.115049531 + 7.126313483 0.241613260 + 3.027904674 0.345350200 +Sm F + 1.164111661 1.000000000 +Sm F + 0.388513353 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Eu S +70059.419949000 0.000099198 +10776.234966000 0.000709759 + 2482.490069900 0.003369116 + 704.075060820 0.010209903 + 216.792601420 0.016593060 +Eu S + 41.471766837 1.000000000 +Eu S + 29.498972710 1.000000000 +Eu S + 15.057310790 1.000000000 +Eu S + 3.772755391 1.000000000 +Eu S + 1.922105117 1.000000000 +Eu S + 0.713132018 1.000000000 +Eu S + 0.309572971 1.000000000 +Eu S + 0.054890137 1.000000000 +Eu S + 0.022706210 1.000000000 +Eu S + 0.007568737 1.000000000 +Eu P + 363.818256430 -0.001845724 + 105.326398810 -0.005515468 + 25.605685306 -0.075874760 + 15.746330058 0.244695180 + 3.315546513 -0.263102720 +Eu P + 7.389069388 -0.109833280 + 4.569608592 -0.243115070 + 1.940501092 -0.186138410 +Eu P + 0.900252031 1.000000000 +Eu P + 0.344679255 1.000000000 +Eu P + 0.099026562 1.000000000 +Eu P + 0.027117030 1.000000000 +Eu P + 0.009039010 1.000000000 +Eu D + 388.958430690 0.000484912 + 118.254389520 0.004059497 + 44.980829930 0.016014298 + 22.794111850 0.012393365 + 7.711733995 0.270438360 + 3.928099967 0.445421580 +Eu D + 1.901871983 1.000000000 +Eu D + 0.830790773 1.000000000 +Eu D + 0.150117574 1.000000000 +Eu F + 77.583757677 0.010553012 + 30.866596970 0.058875716 + 15.180664105 0.126620020 + 7.291602568 0.253350750 + 3.112739455 0.348008380 +Eu F + 1.205959967 1.000000000 +Eu F + 0.405707302 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Gd S +70672.988842000 0.000134912 +10580.420123000 0.001005037 + 2466.312257800 0.004604486 + 713.682367140 0.013578154 + 223.695914300 0.020914482 +Gd S + 42.882440855 1.000000000 +Gd S + 30.594960649 1.000000000 +Gd S + 15.796292588 1.000000000 +Gd S + 3.953012287 1.000000000 +Gd S + 2.008347688 1.000000000 +Gd S + 0.747914398 1.000000000 +Gd S + 0.325434262 1.000000000 +Gd S + 0.058171880 1.000000000 +Gd S + 0.023662469 1.000000000 +Gd S + 0.007887490 1.000000000 +Gd P + 366.759753730 -0.002355787 + 99.807077813 -0.007417297 + 25.498862418 -0.075604160 + 15.824827186 0.244520160 + 3.469374537 -0.264015030 +Gd P + 8.225816756 -0.110165790 + 4.784692715 -0.243099820 + 2.016876584 -0.185931060 +Gd P + 0.970792785 1.000000000 +Gd P + 0.374868999 1.000000000 +Gd P + 0.104412438 1.000000000 +Gd P + 0.028325755 1.000000000 +Gd P + 0.009441918 1.000000000 +Gd D + 405.723561980 0.000587212 + 123.053449440 0.005141219 + 46.085118127 0.021448973 + 20.104383231 0.029566788 + 7.825899768 0.288239570 + 3.940071432 0.449703850 +Gd D + 1.821586424 1.000000000 +Gd D + 0.590874789 1.000000000 +Gd D + 0.167129763 1.000000000 +Gd F + 83.081389310 0.010738945 + 32.747387574 0.062668425 + 16.030306565 0.137675481 + 7.579978788 0.270706110 + 3.277759313 0.344217380 +Gd F + 1.324258057 1.000000000 +Gd F + 0.469341933 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Tb S +72673.311488000 0.000145682 +10989.650477000 0.001100082 + 2521.098386600 0.005031812 + 728.094780970 0.014804770 + 226.997922070 0.022006765 +Tb S + 45.989671787 1.000000000 +Tb S + 30.473312203 1.000000000 +Tb S + 15.779661091 1.000000000 +Tb S + 4.027931603 1.000000000 +Tb S + 2.067279874 1.000000000 +Tb S + 0.746686037 1.000000000 +Tb S + 0.326644759 1.000000000 +Tb S + 0.056909504 1.000000000 +Tb S + 0.023027801 1.000000000 +Tb S + 0.007675934 1.000000000 +Tb P + 357.146429270 -0.003068191 + 94.399796698 -0.009302634 + 26.370815933 -0.075877275 + 16.578452270 0.244507430 + 3.729958064 -0.264257000 +Tb P + 8.978366784 -0.112007510 + 5.005838788 -0.242165640 + 2.076755686 -0.185615410 +Tb P + 1.022096142 1.000000000 +Tb P + 0.384512038 1.000000000 +Tb P + 0.093403626 1.000000000 +Tb P + 0.029116324 1.000000000 +Tb P + 0.009705441 1.000000000 +Tb D + 410.387244770 0.000767629 + 124.506249310 0.006661911 + 46.060723795 0.027967961 + 19.254887385 0.050348234 + 7.761167690 0.301594770 + 3.831996773 0.448213380 +Tb D + 1.733383959 1.000000000 +Tb D + 0.551463649 1.000000000 +Tb D + 0.153549593 1.000000000 +Tb F + 89.372383646 0.010547997 + 34.757223207 0.065920614 + 16.680730120 0.149431123 + 7.808581160 0.281304850 + 3.363696476 0.350131010 +Tb F + 1.348316121 1.000000000 +Tb F + 0.473115765 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Dy S +78529.948072000 0.000138139 +11854.699114000 0.001036140 + 2717.995025600 0.004845478 + 778.142682620 0.014383726 + 242.086885000 0.021605187 +Dy S + 48.350673998 1.000000000 +Dy S + 31.843930831 1.000000000 +Dy S + 16.873742242 1.000000000 +Dy S + 4.204614010 1.000000000 +Dy S + 2.129115631 1.000000000 +Dy S + 0.783887538 1.000000000 +Dy S + 0.342452285 1.000000000 +Dy S + 0.059190583 1.000000000 +Dy S + 0.023700815 1.000000000 +Dy S + 0.007900272 1.000000000 +Dy P + 376.967968590 -0.003787076 + 98.858655817 -0.011877108 + 26.884229461 -0.071362700 + 16.404088678 0.241380940 + 3.800875488 -0.268766710 +Dy P + 11.010202433 -0.117842110 + 5.442304578 -0.244252100 + 2.066076999 -0.178273100 +Dy P + 1.112909454 1.000000000 +Dy P + 0.422345127 1.000000000 +Dy P + 0.120076171 1.000000000 +Dy P + 0.032387495 1.000000000 +Dy P + 0.010795832 1.000000000 +Dy D + 408.907744050 0.000979936 + 125.190303410 0.007334750 + 46.688028092 0.032878975 + 18.759769159 0.063400352 + 7.782182737 0.310457450 + 3.742499382 0.443349180 +Dy D + 1.634404447 1.000000000 +Dy D + 0.485836135 1.000000000 +Dy D + 0.133458021 1.000000000 +Dy F + 86.149632622 0.013278377 + 34.717048147 0.071385054 + 16.899122478 0.158117151 + 7.903646607 0.289125950 + 3.413646504 0.349643780 +Dy F + 1.369406889 1.000000000 +Dy F + 0.479789513 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Ho S +86373.971970000 0.000079016 +13014.199991000 0.000590442 + 2974.241681600 0.002804417 + 841.501023970 0.008365411 + 258.122299530 0.013417455 +Ho S + 49.797436241 1.000000000 +Ho S + 35.619129432 1.000000000 +Ho S + 18.132831603 1.000000000 +Ho S + 4.438846532 1.000000000 +Ho S + 2.217899701 1.000000000 +Ho S + 0.829107125 1.000000000 +Ho S + 0.357542695 1.000000000 +Ho S + 0.060448304 1.000000000 +Ho S + 0.024325814 1.000000000 +Ho S + 0.008108605 1.000000000 +Ho P + 375.061186090 -0.004679607 + 99.913165016 -0.014195748 + 27.864912243 -0.067656445 + 16.549344888 0.239091210 + 3.937038192 -0.284191760 +Ho P + 11.888029769 -0.129036420 + 5.816211319 -0.228734760 + 2.138031199 -0.177238660 +Ho P + 1.521867266 1.000000000 +Ho P + 0.629903964 1.000000000 +Ho P + 0.247073533 1.000000000 +Ho P + 0.038623979 1.000000000 +Ho P + 0.012874660 1.000000000 +Ho D + 454.177221170 0.001011083 + 138.096200720 0.008333831 + 52.230007807 0.035618173 + 21.837837917 0.076820126 + 8.537123822 0.292263700 + 4.176349163 0.457168000 +Ho D + 1.853902838 1.000000000 +Ho D + 0.553658419 1.000000000 +Ho D + 0.150207410 1.000000000 +Ho F + 108.249929000 0.008576484 + 40.685432927 0.062987987 + 18.662280664 0.163656881 + 8.348630109 0.295824690 + 3.566536392 0.343694150 +Ho F + 1.441388100 1.000000000 +Ho F + 0.507071365 1.000000000 +#BASIS SET: (15s,14p,9d,7f) -> [11s,8p,4d,3f] +Er S +89905.087967000 0.000062782 +13532.874009000 0.000476571 + 3087.304185100 0.002260541 + 870.919883650 0.006708632 + 263.426199560 0.010879331 +Er S + 52.500713895 1.000000000 +Er S + 37.581382089 1.000000000 +Er S + 18.912971679 1.000000000 +Er S + 4.623921450 1.000000000 +Er S + 2.304193097 1.000000000 +Er S + 0.858634130 1.000000000 +Er S + 0.371102628 1.000000000 +Er S + 0.061662491 1.000000000 +Er S + 0.024584445 1.000000000 +Er S + 0.008194815 1.000000000 +Er P + 414.602370000 -0.004862171 + 108.843296260 -0.015954631 + 31.617029575 -0.056262593 + 16.756354088 0.234059790 + 4.324681192 -0.308213740 +Er P + 12.016230353 -0.146059000 + 6.005417647 -0.213615970 + 2.455628341 -0.177246880 +Er P + 1.658635140 1.000000000 +Er P + 0.680034103 1.000000000 +Er P + 0.271672361 1.000000000 +Er P + 0.068570273 1.000000000 +Er P + 0.026118405 1.000000000 +Er P + 0.008706135 1.000000000 +Er D + 442.457285900 0.001447867 + 134.202468860 0.011547711 + 51.740820342 0.046847287 + 21.674727910 0.104082999 + 8.656594805 0.288434000 + 4.201965292 0.449833000 +Er D + 1.842560555 1.000000000 +Er D + 0.539327591 1.000000000 +Er D + 0.144633667 1.000000000 +Er F + 97.460421254 0.011457648 + 37.497554672 0.072156098 + 18.142214451 0.165965251 + 8.613885163 0.290627000 + 3.745282240 0.352410910 +Er F + 1.495402531 1.000000000 +Er F + 0.520011677 1.000000000 +#BASIS SET: (15s,14p,9d,7f) -> [11s,8p,4d,3f] +Tm S +91965.759228000 0.000055384 +13821.594353000 0.000427744 + 3143.752172900 0.002020435 + 882.601278150 0.005939491 + 261.847892780 0.009676723 +Tm S + 55.446250820 1.000000000 +Tm S + 39.701306530 1.000000000 +Tm S + 19.614500411 1.000000000 +Tm S + 4.805526629 1.000000000 +Tm S + 2.395862192 1.000000000 +Tm S + 0.886000329 1.000000000 +Tm S + 0.382966457 1.000000000 +Tm S + 0.063324394 1.000000000 +Tm S + 0.024839453 1.000000000 +Tm S + 0.008279818 1.000000000 +Tm P + 447.740347690 -0.005608276 + 126.615980610 -0.015740707 + 42.846030212 -0.035693240 + 14.620143654 0.237072326 + 5.382692533 -0.306065714 +Tm P + 11.997380080 -0.152604774 + 9.693948861 -0.204945354 + 2.051156311 -0.192771879 +Tm P + 3.524602027 1.000000000 +Tm P + 1.074821275 1.000000000 +Tm P + 0.390174158 1.000000000 +Tm P + 0.086765808 1.000000000 +Tm P + 0.028346700 1.000000000 +Tm P + 0.009448900 1.000000000 +Tm D + 463.652322040 0.001538196 + 140.856226540 0.012431267 + 53.717359731 0.051098329 + 22.468683724 0.112792456 + 8.938098339 0.294520981 + 4.343777317 0.446671071 +Tm D + 1.918372021 1.000000000 +Tm D + 0.544185750 1.000000000 +Tm D + 0.141170248 1.000000000 +Tm F + 96.827799324 0.012757814 + 40.949653187 0.063002895 + 19.695397309 0.175868416 + 8.731555694 0.309675107 + 3.668946847 0.350853526 +Tm F + 1.445942955 1.000000000 +Tm F + 0.502450348 1.000000000 +#BASIS SET: (15s,14p,9d,7f) -> [11s,8p,4d,3f] +Yb S +91989.726027000 0.000052187 +13799.296585000 0.000367582 + 3096.005003900 0.001836840 + 869.110124920 0.005084029 + 250.893413190 0.008860607 +Yb S + 58.413769586 1.000000000 +Yb S + 41.782846557 1.000000000 +Yb S + 20.259771605 1.000000000 +Yb S + 4.993768549 1.000000000 +Yb S + 2.482572980 1.000000000 +Yb S + 0.917594598 1.000000000 +Yb S + 0.385515150 1.000000000 +Yb S + 0.061370083 1.000000000 +Yb S + 0.024997100 1.000000000 +Yb S + 0.008332367 1.000000000 +Yb P + 416.867009560 -0.016268481 + 96.481417683 -0.058162218 + 40.013959677 -0.042501611 + 15.610360735 0.239121705 + 6.088765236 -0.305822867 +Yb P + 8.356152431 -0.170014155 + 7.225544222 -0.202977548 + 1.920808452 -0.192890411 +Yb P + 3.777076452 1.000000000 +Yb P + 1.054593162 1.000000000 +Yb P + 0.375627620 1.000000000 +Yb P + 0.079149271 1.000000000 +Yb P + 0.025355671 1.000000000 +Yb P + 0.008451890 1.000000000 +Yb D + 388.964827360 0.002551507 + 137.491302740 0.014528610 + 55.792345891 0.060991557 + 22.571827044 0.144124825 + 9.003564347 0.287211787 + 4.297689036 0.445454163 +Yb D + 1.835558055 1.000000000 +Yb D + 0.518229295 1.000000000 +Yb D + 0.151721227 1.000000000 +Yb F + 106.010351850 0.009965943 + 39.247515245 0.073022900 + 17.204384375 0.197217451 + 7.313936774 0.306387187 + 2.989650833 0.303850671 +Yb F + 1.147111613 1.000000000 +Yb F + 0.380422678 1.000000000 +#BASIS SET: (15s,14p,9d,7f) -> [11s,8p,4d,3f] +Lu S +95170.170993000 0.000022048 +15488.459998000 0.000145804 + 3776.246598600 0.000652032 + 1079.052204200 0.002038673 + 268.954008900 0.005127148 +Lu S + 63.480150654 1.000000000 +Lu S + 45.178236733 1.000000000 +Lu S + 21.463101062 1.000000000 +Lu S + 5.350128474 1.000000000 +Lu S + 2.678432421 1.000000000 +Lu S + 1.028699637 1.000000000 +Lu S + 0.440655823 1.000000000 +Lu S + 0.079102478 1.000000000 +Lu S + 0.031295760 1.000000000 +Lu S + 0.010431920 1.000000000 +Lu P + 489.412448040 -0.005917276 + 133.953739520 -0.017374475 + 45.499231322 -0.035436273 + 15.561271894 0.237026740 + 5.848782479 -0.307159780 +Lu P + 12.304490544 -0.153352980 + 11.051197278 -0.204112420 + 2.006954924 -0.192742190 +Lu P + 3.775059997 1.000000000 +Lu P + 1.135125125 1.000000000 +Lu P + 0.404143489 1.000000000 +Lu P + 0.081876438 1.000000000 +Lu P + 0.029091072 1.000000000 +Lu P + 0.009697024 1.000000000 +Lu D + 487.982571080 0.002200377 + 146.934067180 0.017961502 + 55.761579916 0.074133589 + 22.898741759 0.161589250 + 9.104578783 0.308168770 + 4.145784632 0.448601520 +Lu D + 1.738336379 1.000000000 +Lu D + 0.473386443 1.000000000 +Lu D + 0.121265811 1.000000000 +Lu F + 110.274664420 0.010473143 + 41.223249497 0.075005497 + 17.728967182 0.202620050 + 7.426239264 0.306013279 + 3.043459452 0.293490930 +Lu F + 1.175246262 1.000000000 +Lu F + 0.389204829 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Hf S + 14.592485000 -0.801962988 + 11.547491000 1.526160283 +Hf S + 4.911297393 1.000000000 +Hf S + 0.796654694 1.000000000 +Hf S + 0.342340729 1.000000000 +Hf S + 0.098109198 1.000000000 +Hf S + 0.036190984 1.000000000 +Hf S + 0.012063661 1.000000000 +Hf P + 6.726531000 0.650762055 + 5.959979000 -0.837135086 + 1.092111705 0.505705063 + 0.497028232 0.519653887 +Hf P + 0.202589738 1.000000000 +Hf P + 0.033600000 1.000000000 +Hf P + 0.011200000 1.000000000 +Hf D + 3.982062323 -0.042446024 + 1.307798777 0.184092326 + 0.532723103 0.414844235 + 0.205649545 0.442243035 +Hf D + 0.073099859 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Ta S + 14.400000000 0.993432967 + 12.000000000 -1.651007797 +Ta S + 5.070147730 1.000000000 +Ta S + 0.860333565 1.000000000 +Ta S + 0.371589389 1.000000000 +Ta S + 0.107453363 1.000000000 +Ta S + 0.039142777 1.000000000 +Ta S + 0.013047592 1.000000000 +Ta P + 7.418872000 0.269796952 + 5.698410000 -0.469688744 + 1.177721196 0.509051002 + 0.544785336 0.522981611 +Ta P + 0.223092701 1.000000000 +Ta P + 0.043100000 1.000000000 +Ta P + 0.014366667 1.000000000 +Ta D + 3.973879628 -0.052799311 + 1.452888481 0.185583195 + 0.610429085 0.429590716 + 0.242162765 0.434972282 +Ta D + 0.087909318 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +W S + 15.000000000 -0.533155054 + 12.000000000 1.001414175 +W S + 5.261096773 1.000000000 +W S + 0.927853703 1.000000000 +W S + 0.403344582 1.000000000 +W S + 0.115859766 1.000000000 +W S + 0.041800474 1.000000000 +W S + 0.013933491 1.000000000 +W P + 7.249657000 0.458572655 + 6.084876000 -0.667206863 + 1.252377781 0.520903520 + 0.585692089 0.518856875 +W P + 0.241069643 1.000000000 +W P + 0.040300000 1.000000000 +W P + 0.013433333 1.000000000 +W D + 4.013123133 -0.063416492 + 1.623745245 0.184527337 + 0.691874524 0.441216768 + 0.278658353 0.431584092 +W D + 0.102252964 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Re S + 14.781862000 -1.139519388 + 12.324075000 1.937142112 +Re S + 5.509859728 1.000000000 +Re S + 0.988741047 1.000000000 +Re S + 0.428333120 1.000000000 +Re S + 0.122968045 1.000000000 +Re S + 0.043949852 1.000000000 +Re S + 0.014649951 1.000000000 +Re P + 7.404005000 0.545109379 + 6.350206000 -0.760960565 + 1.331171346 0.532522768 + 0.626596005 0.514830450 +Re P + 0.259227187 1.000000000 +Re P + 0.048300000 1.000000000 +Re P + 0.016100000 1.000000000 +Re D + 4.061627492 -0.076667295 + 1.848794329 0.180674952 + 0.787020484 0.451607669 + 0.320698432 0.432612363 +Re D + 0.118927430 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Os S + 15.286736000 -1.064711448 + 12.700638000 1.843319327 +Os S + 5.709483250 1.000000000 +Os S + 1.068922874 1.000000000 +Os S + 0.467835437 1.000000000 +Os S + 0.132534570 1.000000000 +Os S + 0.047101983 1.000000000 +Os S + 0.015700661 1.000000000 +Os P + 7.936279000 0.338993697 + 6.303641000 -0.563794383 + 1.435157968 0.523600406 + 0.684427497 0.524453398 +Os P + 0.283473950 1.000000000 +Os P + 0.058100000 1.000000000 +Os P + 0.019366667 1.000000000 +Os D + 3.580815000 -0.427739323 + 3.196165000 0.445014040 + 1.055022635 0.436894597 + 0.415884066 0.482206058 +Os D + 0.146535079 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Ir S + 15.293709000 -1.673189979 + 13.573682000 2.393437898 +Ir S + 5.821343654 1.000000000 +Ir S + 1.152036427 1.000000000 +Ir S + 0.511048953 1.000000000 +Ir S + 0.140840436 1.000000000 +Ir S + 0.049828673 1.000000000 +Ir S + 0.016609558 1.000000000 +Ir P + 8.669796000 0.214691873 + 6.245614000 -0.448630718 + 1.565703615 0.506533933 + 0.755774129 0.540522734 +Ir P + 0.313060111 1.000000000 +Ir P + 0.054800000 1.000000000 +Ir P + 0.018266667 1.000000000 +Ir D + 3.699485000 -0.548401560 + 3.361743000 0.568354258 + 1.117705371 0.443043815 + 0.443225349 0.470783949 +Ir D + 0.156413051 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Pt S + 16.559563000 -0.538088007 + 13.892440000 0.914021614 +Pt S + 5.853104473 1.000000000 +Pt S + 1.249864061 1.000000000 +Pt S + 0.556064395 1.000000000 +Pt S + 0.137930938 1.000000000 +Pt S + 0.048989034 1.000000000 +Pt S + 0.016329678 1.000000000 +Pt P + 8.100000000 0.729556081 + 7.200000000 -0.954418073 + 1.558840292 0.571404903 + 0.732304022 0.495082343 +Pt P + 0.302704847 1.000000000 +Pt P + 0.050000000 1.000000000 +Pt P + 0.016666667 1.000000000 +Pt D + 4.629953683 -0.087774451 + 2.198024125 0.211583607 + 0.936299913 0.465338576 + 0.371600282 0.411291655 +Pt D + 0.131559286 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Au S + 20.115299000 -0.159107194 + 12.193477000 0.791055268 +Au S + 6.073529437 1.000000000 +Au S + 1.317445157 1.000000000 +Au S + 0.585967682 1.000000000 +Au S + 0.138754274 1.000000000 +Au S + 0.048876986 1.000000000 +Au S + 0.016292329 1.000000000 +Au P + 8.609665000 0.500530186 + 7.335326000 -0.726815845 + 1.657529637 0.573155114 + 0.781593102 0.495790689 +Au P + 0.323848407 1.000000000 +Au P + 0.054000000 1.000000000 +Au P + 0.018000000 1.000000000 +Au D + 4.143949000 -0.370995666 + 3.568257000 0.401972338 + 1.234575713 0.460019886 + 0.481902323 0.461521310 +Au D + 0.164906368 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Hg S + 26.842049000 -0.026845096 + 10.320909000 0.817712781 +Hg S + 6.365624229 1.000000000 +Hg S + 1.389893210 1.000000000 +Hg S + 0.637067427 1.000000000 +Hg S + 0.160477251 1.000000000 +Hg S + 0.056410423 1.000000000 +Hg S + 0.018803474 1.000000000 +Hg P + 9.772990000 0.212109405 + 7.169095000 -0.440263422 + 1.755956793 0.584063145 + 0.831456704 0.493597462 +Hg P + 0.344949177 1.000000000 +Hg P + 0.070000000 1.000000000 +Hg P + 0.023333333 1.000000000 +Hg D + 4.280000000 -0.320334143 + 3.480000000 0.377484702 + 1.253586993 0.483422759 + 0.508413669 0.434935232 +Hg D + 0.185015994 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +Tl S + 45.356924655 0.005093816 + 20.278843336 -0.148057043 + 14.420612394 0.367684536 + 6.216190975 -0.668203946 + 1.500251118 0.962328067 + 0.763308793 0.331759994 +Tl S + 7.819319528 -0.018828632 + 1.317690404 0.320934315 +Tl S + 0.176435455 1.000000000 +Tl S + 0.065296835 1.000000000 +Tl S + 0.021765612 1.000000000 +Tl P + 9.032305802 0.227388391 + 7.535641967 -0.351179759 + 1.052142200 0.256900856 + 0.503039327 0.084549943 +Tl P + 2.006766091 1.000000000 +Tl P + 0.166756051 1.000000000 +Tl P + 0.048596401 1.000000000 +Tl P + 0.016198800 1.000000000 +Tl D + 9.442194076 0.058250777 + 7.441000338 -0.117891993 + 1.983161777 0.342320576 + 0.916717486 0.475572824 + 0.396472079 0.305280294 +Tl D + 0.155000000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +Pb S + 55.727520333 0.002968115 + 20.302912827 -0.143526344 + 14.558628750 0.375541885 + 6.537053097 -0.672530998 + 1.593390069 0.958875339 + 0.830514197 0.325936325 +Pb S + 8.071947365 -0.020412061 + 1.416573749 0.328658290 +Pb S + 0.204189334 1.000000000 +Pb S + 0.077159008 1.000000000 +Pb S + 0.025719669 1.000000000 +Pb P + 9.553141220 0.205429440 + 7.532768513 -0.364075901 + 1.118553957 0.322174817 + 0.537398553 0.096677743 +Pb P + 2.135986983 1.000000000 +Pb P + 0.200274948 1.000000000 +Pb P + 0.063408012 1.000000000 +Pb P + 0.021136004 1.000000000 +Pb D + 13.494505735 0.011571042 + 7.060977041 -0.066746645 + 2.158183537 0.339787609 + 1.014854142 0.485230393 + 0.446326729 0.296829240 +Pb D + 0.175000000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +Bi S + 175.196321020 0.000802789 + 19.820147783 -0.146244613 + 14.960110102 0.374357199 + 6.706578557 -0.684760177 + 1.739196752 0.909673221 + 0.945047306 0.386957978 +Bi S + 8.463683291 -0.020037183 + 1.531783854 0.310544087 +Bi S + 0.234053915 1.000000000 +Bi S + 0.090268815 1.000000000 +Bi S + 0.030089605 1.000000000 +Bi P + 10.672046293 0.143912588 + 7.199218592 -0.379946086 + 1.535969753 0.532680321 + 0.722012757 0.230376987 +Bi P + 2.850866186 1.000000000 +Bi P + 0.237694187 1.000000000 +Bi P + 0.078768140 1.000000000 +Bi P + 0.026256047 1.000000000 +Bi D + 15.834273510 0.008506299 + 7.095689609 -0.065954380 + 2.336313701 0.337071634 + 1.120886137 0.491287199 + 0.503094874 0.290959306 +Bi D + 0.200000000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +Po S + 278.137839160 0.000916905 + 19.659291105 -0.147130093 + 15.016229647 0.387904136 + 7.114997872 -0.670599663 + 1.787921412 0.912129283 + 0.940216552 0.291537552 +Po S + 8.758416175 -0.021561418 + 1.650394587 0.316389900 +Po S + 0.263295821 1.000000000 +Po S + 0.101906543 1.000000000 +Po S + 0.033968848 1.000000000 +Po P + 10.445945973 0.236318414 + 8.029310189 -0.450178190 + 1.358879802 0.441603347 + 0.668291829 0.145752855 +Po P + 2.446063539 1.000000000 +Po P + 0.272429428 1.000000000 +Po P + 0.088796031 1.000000000 +Po P + 0.029598677 1.000000000 +Po D + 18.292670150 0.007203096 + 7.169557854 -0.066160545 + 2.502922518 0.343634494 + 1.211594544 0.505291010 + 0.547133342 0.283011555 +Po D + 0.215000000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +At S + 303.233761760 0.000635050 + 20.289449240 -0.138231653 + 15.383783126 0.383331933 + 7.470218423 -0.668375603 + 1.873160835 0.915458780 + 0.974268475 0.255595680 +At S + 8.961011250 -0.023092978 + 1.780428429 0.316906359 +At S + 0.292694611 1.000000000 +At S + 0.113953531 1.000000000 +At S + 0.037984510 1.000000000 +At P + 10.722023134 0.261948700 + 8.482333866 -0.466072283 + 1.347429129 0.421198533 + 0.628240115 0.106432245 +At P + 2.481489684 1.000000000 +At P + 0.310365185 1.000000000 +At P + 0.101448620 1.000000000 +At P + 0.033816207 1.000000000 +At D + 20.799819604 0.006522797 + 7.166461677 -0.067780885 + 2.693439705 0.339549913 + 1.317511242 0.508995592 + 0.599970663 0.275267718 +At D + 0.235000000 1.000000000 +#BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f] +Rn S + 5187.744246800 0.000160970 + 768.144912070 0.001050821 + 159.351820650 0.002737544 + 21.863432724 -0.550459049 + 18.388689978 0.783213739 +Rn S + 24.816226448 -0.082636797 + 7.292330168 1.092625600 +Rn S + 2.085043717 1.000000000 +Rn S + 1.091524595 1.000000000 +Rn S + 0.349157084 1.000000000 +Rn S + 0.136484230 1.000000000 +Rn S + 0.045494743 1.000000000 +Rn P + 194.689187230 0.000262658 + 11.210013525 0.199523026 + 7.529831649 -0.459944796 +Rn P + 9.084500030 -0.230939174 + 6.263148972 0.397476142 + 2.254519373 0.830266938 + 1.118066692 0.514670131 +Rn P + 0.474444926 1.000000000 +Rn P + 0.201723546 1.000000000 +Rn P + 0.079503144 1.000000000 +Rn P + 0.026501048 1.000000000 +Rn D + 75.302723665 0.000735902 + 17.965913830 0.008949083 + 7.374129803 -0.076641664 + 3.229625858 0.229754046 + 1.793784051 0.439914953 + 0.946333197 0.352593952 +Rn D + 0.468604822 1.000000000 +Rn D + 0.200000000 1.000000000 +Rn F + 0.418060000 1.000000000 +Rn F + 2.100000000 1.000000000 \ No newline at end of file diff --git a/pyscf/gto/basis/ma-def2-svpp.dat b/pyscf/gto/basis/ma-def2-svpp.dat new file mode 100644 index 0000000000..8083e599d4 --- /dev/null +++ b/pyscf/gto/basis/ma-def2-svpp.dat @@ -0,0 +1,3504 @@ +BASIS "ao basis" PRINT +#BASIS SET: (4s) -> [2s] +H S + 13.010701000 0.019682158 + 1.962257200 0.137965240 + 0.444537960 0.478319350 +H S + 0.121949620 1.000000000 +#BASIS SET: (5s,2p) -> [3s,2p] +He S + 38.354936737 0.023814289 + 5.768908148 0.154909068 + 1.239940704 0.469980966 +He S + 0.297578160 1.000000000 +He S + 0.099192720 1.000000000 +He P + 1.000000000 1.000000000 +He P + 0.333333333 1.000000000 +#BASIS SET: (8s,4p) -> [4s,3p] +Li S + 266.277855160 0.006492015 + 40.069783447 0.047747863 + 9.055994439 0.202687961 + 2.450300905 0.486065748 + 0.722095719 0.436269780 +Li S + 0.052810885 1.000000000 +Li S + 0.020960949 1.000000000 +Li S + 0.006986983 1.000000000 +Li P + 1.450000000 0.258600000 + 0.300000000 1.000000000 +Li P + 0.082000000 1.000000000 +Li P + 0.027333333 1.000000000 +#BASIS SET: (8s,5p) -> [4s,3p] +Be S + 515.186161250 0.005561531 + 77.511037595 0.041190068 + 17.552481693 0.179133781 + 4.802894060 0.447367165 + 1.451621432 0.420095819 +Be S + 0.132816336 1.000000000 +Be S + 0.045837372 1.000000000 +Be S + 0.015279124 1.000000000 +Be P + 3.631691715 -0.029033998 + 0.716956944 -0.168778540 + 0.195419329 -0.514034196 +Be P + 0.060515466 1.000000000 +Be P + 0.020171822 1.000000000 +#BASIS SET: (8s,5p,1d) -> [4s,3p,1d] +B S + 839.318300860 -0.005592920 + 126.264648430 -0.041565521 + 28.620600763 -0.182998170 + 7.879372271 -0.465403919 + 2.408885717 -0.441738848 +B S + 0.251051090 1.000000000 +B S + 0.083648866 1.000000000 +B S + 0.027882955 1.000000000 +B P + 6.033222362 -0.035603672 + 1.249915787 -0.198957758 + 0.338716764 -0.508502026 +B P + 0.096415632 1.000000000 +B P + 0.032138544 1.000000000 +B D + 0.500000000 1.000000000 +#BASIS SET: (8s,5p,1d) -> [4s,3p,1d] +C S + 1238.401693800 0.005456883 + 186.290049920 0.040638409 + 42.251176346 0.180255939 + 11.676557932 0.463151218 + 3.593050648 0.440871733 +C S + 0.402451474 1.000000000 +C S + 0.130901827 1.000000000 +C S + 0.043633942 1.000000000 +C P + 9.468097062 0.038387872 + 2.010354514 0.211170251 + 0.547710047 0.513281721 +C P + 0.152686138 1.000000000 +C P + 0.050895379 1.000000000 +C D + 0.800000000 1.000000000 +#BASIS SET: (8s,5p,1d) -> [4s,3p,1d] +N S + 1712.841585300 -0.005393413 + 257.648126770 -0.040221581 + 58.458245853 -0.179311450 + 16.198367905 -0.463763178 + 5.005260081 -0.441714227 +N S + 0.587318566 1.000000000 +N S + 0.187645923 1.000000000 +N S + 0.062548641 1.000000000 +N P + 13.571470233 -0.040072399 + 2.925737287 -0.218070450 + 0.799277508 -0.512944660 +N P + 0.219543480 1.000000000 +N P + 0.073181160 1.000000000 +N D + 1.000000000 1.000000000 +#BASIS SET: (8s,5p,1d) -> [4s,3p,1d] +O S + 2266.176778500 -0.005343181 + 340.870101910 -0.039890039 + 77.363135167 -0.178539120 + 21.479644940 -0.464276850 + 6.658943312 -0.443097452 +O S + 0.809759757 1.000000000 +O S + 0.255307722 1.000000000 +O S + 0.085102574 1.000000000 +O P + 17.721504317 0.043394573 + 3.863550544 0.230941208 + 1.048092088 0.513753111 +O P + 0.276415444 1.000000000 +O P + 0.092138481 1.000000000 +O D + 1.200000000 1.000000000 +#BASIS SET: (8s,5p,1d) -> [4s,3p,1d] +F S + 2894.832599000 -0.005340826 + 435.419391200 -0.039904259 + 98.843328866 -0.179127680 + 27.485198001 -0.467580908 + 8.540549817 -0.446531310 +F S + 1.065457804 1.000000000 +F S + 0.332473467 1.000000000 +F S + 0.110824489 1.000000000 +F P + 22.696633924 -0.045212874 + 4.987233926 -0.237543171 + 1.349161395 -0.512873536 +F P + 0.348298820 1.000000000 +F P + 0.116099607 1.000000000 +F D + 1.400000000 1.000000000 +#BASIS SET: (8s,5p,1d) -> [4s,3p,1d] +Ne S + 3598.973662500 -0.005325930 + 541.320731120 -0.039817418 + 122.904500620 -0.179143582 + 34.216617022 -0.468935830 + 10.650584124 -0.447825376 +Ne S + 1.354595396 1.000000000 +Ne S + 0.419193626 1.000000000 +Ne S + 0.139731209 1.000000000 +Ne P + 28.424053785 -0.046031945 + 6.282251095 -0.239931830 + 1.697871508 -0.508717250 +Ne P + 0.433007002 1.000000000 +Ne P + 0.144335667 1.000000000 +Ne D + 1.888000000 1.000000000 +#BASIS SET: (11s,7p,1d) -> [5s,3p,1d] +Na S + 4098.200390800 -0.005853591 + 616.493740310 -0.043647162 + 139.966440010 -0.194314659 + 39.073441051 -0.486850657 + 11.929847205 -0.418817051 +Na S + 20.659966030 0.085949690 + 1.983886098 -0.563591440 + 0.648363239 -0.519540090 +Na S + 0.052443967 1.000000000 +Na S + 0.028048161 1.000000000 +Na S + 0.009349387 1.000000000 +Na P + 75.401862017 0.015435363 + 17.274818978 0.099738293 + 5.184234743 0.312095940 + 1.660121197 0.492956748 + 0.512325290 0.324203983 +Na P + 0.052000000 1.000000000 +Na P + 0.017333333 1.000000000 +Na D + 0.131000000 1.000000000 +#BASIS SET: (11s,8p,1d) -> [5s,4p,1d] +Mg S + 4953.833919600 -0.005777897 + 745.180441540 -0.043124761 + 169.216049720 -0.192682170 + 47.300672019 -0.486414391 + 14.461336973 -0.425508941 +Mg S + 24.768174789 0.087956970 + 2.494094535 -0.551650581 + 0.878075845 -0.534432948 +Mg S + 0.087212782 1.000000000 +Mg S + 0.033599294 1.000000000 +Mg S + 0.011199765 1.000000000 +Mg P + 98.053010494 -0.014480565 + 22.586932277 -0.095495751 + 6.839150984 -0.307876727 + 2.233284382 -0.499362929 + 0.716065994 -0.315034762 +Mg P + 0.189147962 1.000000000 +Mg P + 0.053768755 1.000000000 +Mg P + 0.017922918 1.000000000 +Mg D + 0.101000000 1.000000000 +#BASIS SET: (11s,8p,1d) -> [5s,4p,1d] +Al S + 5887.572703000 0.001348335 + 885.612259960 0.010071577 + 201.136048990 0.045132454 + 56.284974674 0.114612680 + 17.229551243 0.101596089 +Al S + 29.340249922 0.069347454 + 3.043963042 -0.425281177 + 1.128553952 -0.414498322 +Al S + 0.142341752 1.000000000 +Al S + 0.054400192 1.000000000 +Al S + 0.018133397 1.000000000 +Al P + 145.119188090 0.006396337 + 33.717894833 0.044189360 + 10.369863083 0.155815760 + 3.513561604 0.286352870 + 1.198005027 0.229214232 +Al P + 0.265830059 1.000000000 +Al P + 0.071003362 1.000000000 +Al P + 0.023667787 1.000000000 +Al D + 0.300000000 1.000000000 +#BASIS SET: (11s,8p,1d) -> [5s,4p,1d] +Si S + 6903.711868600 0.001337396 + 1038.434641900 0.009996655 + 235.875814800 0.044910165 + 66.069385169 0.114636385 + 20.247945761 0.102800639 +Si S + 34.353481730 0.070837285 + 3.637078819 -0.430288363 + 1.400204860 -0.413827750 +Si S + 0.204844148 1.000000000 +Si S + 0.077994095 1.000000000 +Si S + 0.025998032 1.000000000 +Si P + 179.839073730 0.006191666 + 41.907258846 0.043399432 + 12.955294367 0.156320194 + 4.438326739 0.294199970 + 1.546224790 0.235368238 +Si P + 0.356076123 1.000000000 +Si P + 0.100085138 1.000000000 +Si P + 0.033361713 1.000000000 +Si D + 0.350000000 1.000000000 +#BASIS SET: (11s,8p,1d) -> [5s,4p,1d] +P S + 8002.479510600 0.005750349 + 1203.681359000 0.043007629 + 273.442270310 0.193639863 + 76.655541517 0.496516934 + 23.516927435 0.449832625 +P S + 39.791683439 0.095188130 + 4.277034332 -0.576498404 + 1.694025689 -0.542395839 +P S + 0.275676746 1.000000000 +P S + 0.104955901 1.000000000 +P S + 0.034985300 1.000000000 +P P + 219.507558230 0.009210057 + 51.274155030 0.065409766 + 15.921595892 0.240337303 + 5.506991348 0.463183218 + 1.953771943 0.373925634 +P P + 0.478033979 1.000000000 +P P + 0.136579526 1.000000000 +P P + 0.045526509 1.000000000 +P D + 0.450000000 1.000000000 +#BASIS SET: (11s,8p,1d) -> [5s,4p,1d] +S S + 9184.930301000 -0.002229439 + 1381.510550300 -0.016683030 + 313.871475800 -0.075262436 + 88.053870623 -0.193768270 + 27.039914905 -0.177180208 +S S + 45.648731303 -0.107360626 + 4.966452233 0.650662930 + 2.011624205 0.597121554 +S S + 0.356610770 1.000000000 +S S + 0.135072215 1.000000000 +S S + 0.045024072 1.000000000 +S P + 261.982334390 -0.009272993 + 61.306894736 -0.066547669 + 19.103729887 -0.248285959 + 6.656772038 -0.487038474 + 2.395963516 -0.393378503 +S P + 0.617761617 1.000000000 +S P + 0.169933769 1.000000000 +S P + 0.056644590 1.000000000 +S D + 0.550000000 1.000000000 +#BASIS SET: (11s,8p,1d) -> [5s,4p,1d] +Cl S +10449.827566000 0.001970836 + 1571.736522100 0.014754728 + 357.120655230 0.066679113 + 100.251859350 0.172289241 + 30.812727554 0.158837861 +Cl S + 51.923789434 -0.100092989 + 5.704576098 0.608417528 + 2.350837681 0.543521534 +Cl S + 0.446051247 1.000000000 +Cl S + 0.168488562 1.000000000 +Cl S + 0.056162854 1.000000000 +Cl P + 307.667905690 -0.008780148 + 72.102015515 -0.063563355 + 22.532680262 -0.240164283 + 7.899176544 -0.477988666 + 2.876726832 -0.385158500 +Cl P + 0.774593640 1.000000000 +Cl P + 0.210376997 1.000000000 +Cl P + 0.070125666 1.000000000 +Cl D + 0.650000000 1.000000000 +#BASIS SET: (11s,8p,1d) -> [5s,4p,1d] +Ar S +11797.119765000 0.002021448 + 1774.352275300 0.015139853 + 403.188757330 0.068525401 + 113.249339990 0.177629292 + 34.835298193 0.164964950 +Ar S + 58.614775042 -0.103433940 + 6.492204508 0.631333659 + 2.711701440 0.548875723 +Ar S + 0.544129745 1.000000000 +Ar S + 0.205174111 1.000000000 +Ar S + 0.068391370 1.000000000 +Ar P + 356.287072560 -0.008732178 + 83.593132866 -0.063680317 + 26.186704029 -0.243119069 + 9.225727593 -0.489560697 + 3.392275495 -0.392291900 +Ar P + 0.947405340 1.000000000 +Ar P + 0.256591351 1.000000000 +Ar P + 0.085530450 1.000000000 +Ar D + 0.696000000 1.000000000 +#BASIS SET: (15s,10p,2d) -> [6s,4p,2d] +K S +31478.746764000 0.003983865 + 4726.887606600 0.030501760 + 1075.434535300 0.150737526 + 303.398110230 0.519129398 + 98.327112831 1.036695700 + 33.636222177 0.763989632 +K S + 65.639209962 -0.282426171 + 7.316259222 1.691493586 + 2.890258014 1.296533195 +K S + 4.545974896 -0.007634356 + 0.704041241 0.025635719 + 0.282668890 0.016606859 +K S + 0.029058164 1.000000000 +K S + 0.012111638 1.000000000 +K S + 0.004037213 1.000000000 +K P + 361.224921540 0.020906480 + 84.670222166 0.150436417 + 26.469088236 0.554400611 + 9.265807761 1.040900999 + 3.342338829 0.678253412 +K P + 1.510087610 0.752481911 + 0.565683752 1.370858503 + 0.208170085 0.660476331 +K P + 0.041737000 1.000000000 +K P + 0.013912333 1.000000000 +K D + 0.353000000 1.000000000 +K D + 0.098000000 1.000000000 +#BASIS SET: (15s,10p,4d) -> [6s,4p,2d] +Ca S +35138.713929000 0.003948252 + 5276.411134800 0.030234244 + 1200.469258900 0.149520197 + 338.718105420 0.515973457 + 109.853859220 1.033951030 + 37.608880299 0.769379335 +Ca S + 73.107977555 -0.282685250 + 8.240770569 1.679609214 + 3.295981299 1.280376602 +Ca S + 5.234180091 -0.007686860 + 0.841872205 0.025382376 + 0.365102940 0.016512172 +Ca S + 0.051222403 1.000000000 +Ca S + 0.019825111 1.000000000 +Ca S + 0.006608370 1.000000000 +Ca P + 413.113138930 0.020327135 + 96.935786224 0.147302764 + 30.372154659 0.548871673 + 10.684776830 1.044065982 + 3.882125835 0.686534907 +Ca P + 1.799301629 0.754102469 + 0.691890565 1.340929660 + 0.263640241 0.563919894 +Ca P + 0.074979000 1.000000000 +Ca P + 0.024993000 1.000000000 +Ca D + 5.497909388 0.073770011 + 1.317712803 0.260528532 + 0.321886826 0.452338364 +Ca D + 0.070528615 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Sc S +38956.081804000 0.003929321 + 5849.573363700 0.030093221 + 1330.881315400 0.148903710 + 375.555341650 0.514642829 + 121.872613700 1.033770807 + 41.760243729 0.774368516 +Sc S + 81.060633953 -0.283185523 + 9.205982397 1.677080698 + 3.706321573 1.259473368 +Sc S + 5.988890999 -0.007782137 + 0.973634324 0.025499693 + 0.420410192 0.016191561 +Sc S + 0.059440552 1.000000000 +Sc S + 0.022897806 1.000000000 +Sc S + 0.007632602 1.000000000 +Sc P + 466.314812620 0.019984300 + 109.512170970 0.145610431 + 34.375921827 0.546874662 + 12.142096955 1.047900601 + 4.433676767 0.688948903 +Sc P + 2.097129187 0.756192147 + 0.809776070 1.317821223 + 0.308340466 0.543122682 +Sc P + 0.089748000 1.000000000 +Sc P + 0.029916000 1.000000000 +Sc D + 19.240334928 0.027039082 + 5.117899590 0.138036847 + 1.655427883 0.348690864 + 0.540163556 0.485941857 +Sc D + 0.162112145 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Ti S +42961.512185000 0.003912764 + 6450.975916900 0.029969820 + 1467.721091500 0.148363527 + 414.209973550 0.513472853 + 134.487158400 1.033536548 + 46.122209796 0.778542339 +Ti S + 89.447762543 -0.283854013 + 10.223346060 1.677278533 + 4.135377427 1.241192846 +Ti S + 6.789618145 -0.007839999 + 1.110673069 0.025495493 + 0.475659756 0.016061173 +Ti S + 0.065986957 1.000000000 +Ti S + 0.025210342 1.000000000 +Ti S + 0.008403447 1.000000000 +Ti P + 522.036847820 0.019754180 + 122.686494890 0.144606776 + 38.572903611 0.546690042 + 13.672169319 1.053164754 + 5.011852936 0.691112134 +Ti P + 2.413192828 0.758034371 + 0.932522700 1.303624140 + 0.354290584 0.536386533 +Ti P + 0.101561000 1.000000000 +Ti P + 0.033853667 1.000000000 +Ti D + 23.465125957 0.026536380 + 6.333259383 0.137964540 + 2.076648995 0.353126442 + 0.690273620 0.486471242 +Ti D + 0.210887386 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +V S +47160.376060000 0.001449869 + 7081.411087100 0.011106435 + 1611.162122300 0.055005424 + 454.729405510 0.190602526 + 147.713212080 0.384350230 + 50.699538950 0.290955468 +V S + 98.262492669 -0.109423379 + 11.294293099 0.645394904 + 4.585336010 0.471178808 +V S + 7.635968959 -0.224549491 + 1.253983669 0.725948528 + 0.532719354 0.455605827 +V S + 0.072246240 1.000000000 +V S + 0.027358087 1.000000000 +V S + 0.009119362 1.000000000 +V P + 580.550449880 0.009731511 + 136.523411270 0.071531241 + 42.983958820 0.271976884 + 15.282798763 0.526189889 + 5.620249515 0.344525335 +V P + 2.748538642 0.340403965 + 1.061855007 0.579839961 + 0.402355186 0.239116431 +V P + 0.111248000 1.000000000 +V P + 0.037082667 1.000000000 +V D + 27.358434017 0.026641927 + 7.454060425 0.139953117 + 2.463391785 0.357510666 + 0.824809253 0.484883541 +V D + 0.252579047 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Cr S +51528.086349000 0.001440582 + 7737.210348700 0.011036202 + 1760.374847000 0.054676652 + 496.877065440 0.189650381 + 161.465205980 0.382954128 + 55.466352268 0.290900507 +Cr S + 107.547329990 -0.109322811 + 12.408671897 0.644725995 + 5.042362883 0.462627126 +Cr S + 8.546164017 -0.227110133 + 1.390044122 0.733015276 + 0.560666029 0.442255654 +Cr S + 0.071483706 1.000000000 +Cr S + 0.028250688 1.000000000 +Cr S + 0.009416896 1.000000000 +Cr P + 640.485360960 0.009612672 + 150.697111940 0.070889835 + 47.503755296 0.270652590 + 16.934120165 0.524373434 + 6.240968059 0.341079947 +Cr P + 3.088546321 0.339739869 + 1.179104777 0.572720629 + 0.433697744 0.245827282 +Cr P + 0.120675000 1.000000000 +Cr P + 0.040225000 1.000000000 +Cr D + 27.559479426 0.030612488 + 7.468702033 0.155932709 + 2.434590357 0.369844213 + 0.782447548 0.470711181 +Cr D + 0.219957743 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Mn S +56137.009037000 0.001432130 + 8429.206394300 0.010972509 + 1917.827723300 0.054382469 + 541.362301980 0.188843351 + 176.000691420 0.381980251 + 60.500477010 0.291567726 +Mn S + 117.172828820 -0.109336613 + 13.596973368 0.643050394 + 5.548399634 0.458489706 +Mn S + 9.466285353 -0.225389773 + 1.559500607 0.723077587 + 0.652302059 0.453007215 +Mn S + 0.084003734 1.000000000 +Mn S + 0.031256099 1.000000000 +Mn S + 0.010418700 1.000000000 +Mn P + 706.004975350 0.009505552 + 166.197288200 0.070356271 + 52.452061906 0.270055570 + 18.746932862 0.525743446 + 6.928299162 0.342540332 +Mn P + 3.477220494 0.339940737 + 1.340690645 0.572038363 + 0.504988030 0.238476058 +Mn P + 0.127650000 1.000000000 +Mn P + 0.042550000 1.000000000 +Mn D + 35.423264935 0.026985304 + 9.781422145 0.143834586 + 3.267348877 0.364189584 + 1.102647219 0.481526707 +Mn D + 0.337432059 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Fe S +60923.640643000 0.001430225 + 9147.889398200 0.010958790 + 2081.350592700 0.054332554 + 587.559770670 0.188849950 + 191.090439900 0.382530699 + 65.732730112 0.293083360 +Fe S + 127.258919280 -0.109645649 + 14.830913010 0.643876313 + 6.065330741 0.454723473 +Fe S + 10.449943710 -0.225396400 + 1.724522800 0.721643982 + 0.717721773 0.449854929 +Fe S + 0.091449828 1.000000000 +Fe S + 0.033706691 1.000000000 +Fe S + 0.011235564 1.000000000 +Fe P + 773.437509950 0.009432574 + 182.151497140 0.070029621 + 57.547272758 0.269936520 + 20.614988935 0.527000110 + 7.634855789 0.342841480 +Fe P + 3.871932799 0.339744030 + 1.492472413 0.568425940 + 0.560612850 0.236493658 +Fe P + 0.134915000 1.000000000 +Fe P + 0.044971667 1.000000000 +Fe D + 38.968133419 0.027879664 + 10.800067078 0.148583200 + 3.613645800 0.369054795 + 1.212996789 0.477451009 +Fe D + 0.365243932 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Co S +65902.208257000 0.001428461 + 9895.389602700 0.010946073 + 2251.430578900 0.054285954 + 635.610970840 0.188851791 + 206.788206810 0.383016350 + 71.179242971 0.294435513 +Co S + 137.772680400 -0.109902217 + 16.118079243 0.644555374 + 6.603032771 0.451167879 +Co S + 11.479915788 -0.225938469 + 1.895642632 0.722314090 + 0.784662321 0.449038123 +Co S + 0.098425774 1.000000000 +Co S + 0.035945742 1.000000000 +Co S + 0.011981914 1.000000000 +Co P + 843.643585750 0.009386610 + 198.763869940 0.069880209 + 62.854963098 0.270370703 + 22.562842280 0.529047869 + 8.371320913 0.343570296 +Co P + 4.285871980 0.340279990 + 1.650804182 0.566933924 + 0.618342311 0.236179798 +Co P + 0.141308000 1.000000000 +Co P + 0.047102667 1.000000000 +Co D + 42.927867612 0.028487788 + 11.942533053 0.152069513 + 4.004649566 0.373109140 + 1.341319380 0.475498377 +Co D + 0.400150097 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Ni S +71074.803211000 0.001426039 +10672.020941000 0.010928237 + 2428.138900700 0.054212627 + 685.535951480 0.188747689 + 223.100728630 0.383246170 + 76.842014042 0.295506371 +Ni S + 148.711220160 -0.110144431 + 17.459154987 0.645214270 + 7.162528067 0.447978381 +Ni S + 12.556137125 -0.226454032 + 2.073574049 0.723209593 + 0.853826406 0.448680265 +Ni S + 0.105367663 1.000000000 +Ni S + 0.038134088 1.000000000 +Ni S + 0.012711363 1.000000000 +Ni P + 916.736086620 0.009343964 + 216.061399130 0.069737375 + 68.383914817 0.270734950 + 24.593843952 0.530783015 + 9.139296020 0.344102294 +Ni P + 4.719337175 0.340760820 + 1.816184923 0.565801696 + 0.678407507 0.236167174 +Ni P + 0.146588000 1.000000000 +Ni P + 0.048862667 1.000000000 +Ni D + 47.093832108 0.028982317 + 13.146463975 0.154949960 + 4.417054893 0.376331151 + 1.477156508 0.473650960 +Ni D + 0.437359218 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Cu S +76381.348056000 0.001433608 +11468.777499000 0.010986750 + 2609.424649500 0.054513652 + 736.750330980 0.189901283 + 239.824199580 0.385819592 + 82.656829252 0.297906075 +Cu S + 160.135441960 -0.111467786 + 18.834177695 0.653493010 + 7.717659574 0.447705344 +Cu S + 13.710846717 -0.228709111 + 2.234989567 0.734644230 + 0.878183601 0.432730709 +Cu S + 0.087187458 1.000000000 +Cu S + 0.032969115 1.000000000 +Cu S + 0.010989705 1.000000000 +Cu P + 991.240757820 0.009387850 + 233.693761160 0.070208282 + 74.020930927 0.273235222 + 26.664967447 0.535807927 + 9.919208748 0.345757949 +Cu P + 5.151955393 0.342291081 + 1.963820583 0.564565925 + 0.715600970 0.240785843 +Cu P + 0.155065000 1.000000000 +Cu P + 0.051688333 1.000000000 +Cu D + 47.335049590 0.032375548 + 13.161666077 0.168102187 + 4.369377724 0.384777080 + 1.413292511 0.461478802 +Cu D + 0.388780015 1.000000000 +#BASIS SET: (15s,10p,5d) -> [6s,4p,2d] +Zn S +82000.711629000 0.001421076 +12312.471777000 0.010891499 + 2801.394419300 0.054057188 + 790.994243020 0.188474639 + 257.565510790 0.383465493 + 88.814933400 0.297237942 +Zn S + 171.863537160 -0.110518495 + 20.302534785 0.646077170 + 8.346412307 0.442201173 +Zn S + 14.847536940 -0.227053093 + 2.449502951 0.724332179 + 0.998458218 0.448364956 +Zn S + 0.118913079 1.000000000 +Zn S + 0.042297429 1.000000000 +Zn S + 0.014099143 1.000000000 +Zn P + 1071.518537200 0.009276780 + 252.697121520 0.069541149 + 80.100829126 0.271567726 + 28.903393172 0.534013556 + 10.768899879 0.345013234 +Zn P + 5.644621253 0.341296002 + 2.167829135 0.563905220 + 0.805408983 0.236761097 +Zn P + 0.162455000 1.000000000 +Zn P + 0.054151667 1.000000000 +Zn D + 56.088939191 0.029588869 + 15.751908917 0.158725714 + 5.311581237 0.379762292 + 1.773790492 0.468989592 +Zn D + 0.519755837 1.000000000 +#BASIS SET: (15s,11p,6d) -> [6s,5p,3d] +Ga S +87842.126296000 0.001427159 +13189.496402000 0.010938894 + 3000.948214100 0.054308200 + 847.384259660 0.189510560 + 276.009806420 0.386151859 + 95.216672071 0.300510827 +Ga S + 184.007039680 -0.111244620 + 21.827051433 0.648313229 + 9.002696376 0.443583836 +Ga S + 16.033176938 -0.230142996 + 2.670772488 0.729468615 + 1.125283417 0.462149770 +Ga S + 0.159676088 1.000000000 +Ga S + 0.057643045 1.000000000 +Ga S + 0.019214348 1.000000000 +Ga P + 1167.266584400 0.009097402 + 275.380627890 0.068456273 + 87.375073070 0.269222939 + 31.597254670 0.535078979 + 11.824122798 0.352790628 +Ga P + 6.288184513 0.339382445 + 2.519985324 0.568719476 + 1.016972631 0.277176949 +Ga P + 0.247483736 1.000000000 +Ga P + 0.066685294 1.000000000 +Ga P + 0.022228431 1.000000000 +Ga D + 65.354237674 0.027370146 + 18.504656747 0.150994640 + 6.317962063 0.374853285 + 2.164138943 0.475106069 +Ga D + 0.666930928 1.000000000 +Ga D + 0.207000000 1.000000000 +#BASIS SET: (15s,11p,6d) -> [6s,5p,3d] +Ge S +93889.836642000 0.001423398 +14097.497528000 0.010910796 + 3207.547730900 0.054183706 + 905.767272690 0.189228203 + 295.110146930 0.386128470 + 101.847131410 0.301640507 +Ge S + 196.567196620 -0.111187709 + 23.405292522 0.646160074 + 9.683911670 0.441889046 +Ge S + 17.269736544 -0.230274214 + 2.896462216 0.730171694 + 1.255362141 0.461972223 +Ge S + 0.202130815 1.000000000 +Ge S + 0.073867911 1.000000000 +Ge S + 0.024622637 1.000000000 +Ge P + 1259.208599500 0.009011546 + 297.156263820 0.067986842 + 94.353387522 0.268538565 + 34.176329677 0.536596492 + 12.816139615 0.356335150 +Ge P + 6.847102978 0.339006931 + 2.771736394 0.568093653 + 1.145841818 0.272465399 +Ge P + 0.306796315 1.000000000 +Ge P + 0.089283644 1.000000000 +Ge P + 0.029761215 1.000000000 +Ge D + 74.782168177 0.025755860 + 21.310849759 0.145368161 + 7.346479236 0.371342099 + 2.565627140 0.480029984 +Ge D + 0.819817731 1.000000000 +Ge D + 0.246000000 1.000000000 +#BASIS SET: (15s,11p,6d) -> [6s,5p,3d] +As S +100146.525540000 0.001425835 +15036.861711000 0.010930177 + 3421.290283300 0.054294175 + 966.169657170 0.189760782 + 314.873940260 0.387751955 + 108.708237900 0.304028120 +As S + 209.542389500 -0.111620942 + 25.038221139 0.646976078 + 10.390964343 0.442236087 +As S + 18.555090093 -0.229941906 + 3.128121745 0.733191076 + 1.388488507 0.455336539 +As S + 0.247143621 1.000000000 +As S + 0.091429429 1.000000000 +As S + 0.030476476 1.000000000 +As P + 1355.644350700 0.008918251 + 319.999292700 0.067454751 + 101.677340920 0.267597721 + 36.886323845 0.537768445 + 13.861115909 0.359925702 +As P + 7.426066691 0.340368496 + 3.031624719 0.570301493 + 1.278307834 0.266061702 +As P + 0.375685034 1.000000000 +As P + 0.113948055 1.000000000 +As P + 0.037982685 1.000000000 +As D + 84.445514539 0.024518403 + 24.190416102 0.141074547 + 8.404501512 0.368752289 + 2.980897075 0.484095614 +As D + 0.979092434 1.000000000 +As D + 0.293000000 1.000000000 +#BASIS SET: (15s,11p,6d) -> [6s,5p,3d] +Se S +106612.200270000 0.001427489 +16007.604701000 0.010943525 + 3642.169970700 0.054374172 + 1028.591299300 0.190180929 + 335.302988880 0.389130217 + 115.801291540 0.306202071 +Se S + 222.933250200 -0.111988080 + 26.726257934 0.647521242 + 11.124501923 0.442419767 +Se S + 19.888520061 -0.228572278 + 3.366847380 0.735913600 + 1.524927784 0.443301996 +Se S + 0.296300379 1.000000000 +Se S + 0.110092890 1.000000000 +Se S + 0.036697630 1.000000000 +Se P + 1455.906812000 0.008820360 + 343.751018310 0.066875852 + 109.295549640 0.266405781 + 39.707711022 0.538349284 + 14.950185232 0.363032820 +Se P + 8.020896209 0.341538070 + 3.293464976 0.572579066 + 1.405860244 0.255498132 +Se P + 0.450761232 1.000000000 +Se P + 0.133534133 1.000000000 +Se P + 0.044511378 1.000000000 +Se D + 94.494024044 0.023490101 + 27.188185260 0.137477358 + 9.509156735 0.366499291 + 3.417051685 0.487509899 +Se D + 1.147959008 1.000000000 +Se D + 0.338000000 1.000000000 +#BASIS SET: (15s,11p,6d) -> [6s,5p,3d] +Br S +113286.387760000 0.001428304 +17009.626303000 0.010950417 + 3870.184256700 0.054421007 + 1093.035722700 0.190479077 + 356.397217970 0.390246427 + 123.125396430 0.308144325 +Br S + 236.740840070 -0.112280657 + 28.468661070 0.647759623 + 11.883443722 0.442355760 +Br S + 21.269633312 -0.226425763 + 3.612922684 0.738237120 + 1.662664897 0.426838687 +Br S + 0.348237932 1.000000000 +Br S + 0.130190314 1.000000000 +Br S + 0.043396771 1.000000000 +Br P + 1560.280188100 0.008716667 + 368.478592050 0.066243637 + 117.229788490 0.264956104 + 42.648909248 0.538391606 + 16.087225096 0.365793879 +Br P + 8.635281006 0.342487874 + 3.561366550 0.575006782 + 1.529262661 0.243303942 +Br P + 0.530642948 1.000000000 +Br P + 0.157027590 1.000000000 +Br P + 0.052342530 1.000000000 +Br D + 104.855186420 0.022650148 + 30.281143688 0.134554832 + 10.651394267 0.364744545 + 3.869945623 0.490445871 +Br D + 1.324087676 1.000000000 +Br D + 0.389000000 1.000000000 +#BASIS SET: (15s,11p,6d) -> [6s,5p,3d] +Kr S +120165.648750000 0.001429423 +18042.500169000 0.010959597 + 4105.180038800 0.054479647 + 1159.444724800 0.190812391 + 378.138103460 0.391404459 + 130.676100450 0.310073467 +Kr S + 250.963733530 -0.112586040 + 30.265930380 0.648163225 + 12.668110757 0.442402390 +Kr S + 22.697940101 -0.223919649 + 3.867301740 0.740609530 + 1.801370667 0.408036584 +Kr S + 0.403086391 1.000000000 +Kr S + 0.151705277 1.000000000 +Kr S + 0.050568426 1.000000000 +Kr P + 1668.573662300 0.008621501 + 394.138627980 0.065665507 + 125.466448540 0.263665767 + 45.704992729 0.538676586 + 17.270133229 0.368651675 +Kr P + 9.269948777 0.343461890 + 3.836461772 0.577847762 + 1.646716331 0.230756152 +Kr P + 0.614796865 1.000000000 +Kr P + 0.183194674 1.000000000 +Kr P + 0.061064891 1.000000000 +Kr D + 115.558686030 0.021945485 + 33.477985864 0.132112129 + 11.834450207 0.363333070 + 4.340825489 0.493004844 +Kr D + 1.507927316 1.000000000 +Kr D + 0.443000000 1.000000000 +#BASIS SET: (8s,7p,2d) -> [6s,4p,2d] +Rb S + 4.668788507 0.290085268 + 2.944242842 -0.677400904 + 0.581712630 0.457123895 +Rb S + 0.451479336 1.000000000 +Rb S + 0.216049235 1.000000000 +Rb S + 0.032088817 1.000000000 +Rb S + 0.013833878 1.000000000 +Rb S + 0.004611293 1.000000000 +Rb P + 5.523417948 0.051234729 + 3.412014965 -0.173370256 + 0.768990218 0.433396832 + 0.330880718 0.553543327 +Rb P + 0.134232684 1.000000000 +Rb P + 0.020642680 1.000000000 +Rb P + 0.006880893 1.000000000 +Rb D + 0.226000000 1.000000000 +Rb D + 0.027432281 1.000000000 +#BASIS SET: (7s,7p,5d) -> [5s,4p,2d] +Sr S + 5.927642877 0.196987654 + 3.069127481 -0.648522060 + 0.706754880 0.620647290 +Sr S + 0.338240243 1.000000000 +Sr S + 0.061768869 1.000000000 +Sr S + 0.025767593 1.000000000 +Sr S + 0.008589198 1.000000000 +Sr P + 2.432472000 -0.371450598 + 1.664234000 0.378568242 + 0.594554719 0.598744878 + 0.261526220 0.353140195 +Sr P + 0.102588140 1.000000000 +Sr P + 0.033223404 1.000000000 +Sr P + 0.011074468 1.000000000 +Sr D + 3.618081000 -0.007501000 + 0.996656000 0.108098000 + 0.390735000 0.278540000 + 0.122770000 0.477318000 +Sr D + 0.036655000 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Y S + 5.132958000 -1.386484546 + 4.240192000 1.945958117 + 1.298280000 0.441826032 +Y S + 0.829049543 1.000000000 +Y S + 0.347527589 1.000000000 +Y S + 0.068418879 1.000000000 +Y S + 0.027323993 1.000000000 +Y S + 0.009107998 1.000000000 +Y P + 2.727920000 -0.372498849 + 1.979050000 0.325720660 + 0.799808868 0.500946555 + 0.384093974 0.443859295 +Y P + 0.161735823 1.000000000 +Y P + 0.030000000 1.000000000 +Y P + 0.010000000 1.000000000 +Y D + 3.903083306 -0.009820979 + 1.136323430 0.191836297 + 0.456170439 0.405977885 + 0.174709507 0.438614855 +Y D + 0.061978797 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Zr S + 5.873789000 0.542555587 + 4.287270000 -0.952413332 + 1.464137000 -0.137039264 +Zr S + 0.837276823 1.000000000 +Zr S + 0.368498065 1.000000000 +Zr S + 0.077806859 1.000000000 +Zr S + 0.030273088 1.000000000 +Zr S + 0.010091029 1.000000000 +Zr P + 2.874224000 -0.466240869 + 2.119901000 0.458831339 + 0.788458211 0.588539125 + 0.363325798 0.358222322 +Zr P + 0.149517620 1.000000000 +Zr P + 0.030000000 1.000000000 +Zr P + 0.010000000 1.000000000 +Zr D + 4.289862388 -0.012212868 + 1.361555750 0.196924235 + 0.569375507 0.420578317 + 0.226749487 0.427570280 +Zr D + 0.083011032 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Nb S + 6.566301000 -0.949179079 + 4.586438000 1.573637288 + 3.753770000 0.363804230 +Nb S + 0.841877174 1.000000000 +Nb S + 0.381606662 1.000000000 +Nb S + 0.085819911 1.000000000 +Nb S + 0.032702330 1.000000000 +Nb S + 0.010900777 1.000000000 +Nb P + 3.070063000 -0.510251159 + 2.237964000 0.535705980 + 0.808019697 0.631022164 + 0.357833434 0.302059089 +Nb P + 0.138200853 1.000000000 +Nb P + 0.036000000 1.000000000 +Nb P + 0.012000000 1.000000000 +Nb D + 4.617097587 -0.013574477 + 1.566343848 0.203743105 + 0.669524258 0.429974531 + 0.271409469 0.417997548 +Nb D + 0.100544266 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Mo S + 7.203380000 -0.893106172 + 5.052295000 1.607409576 + 2.913533000 0.278041861 +Mo S + 0.978582187 1.000000000 +Mo S + 0.443691538 1.000000000 +Mo S + 0.092150091 1.000000000 +Mo S + 0.034802247 1.000000000 +Mo S + 0.011600749 1.000000000 +Mo P + 3.151866000 -0.718730409 + 2.453482000 0.764428879 + 0.850301922 0.648085856 + 0.369182372 0.267921152 +Mo P + 0.134906275 1.000000000 +Mo P + 0.038200000 1.000000000 +Mo P + 0.012733333 1.000000000 +Mo D + 5.004444550 -0.021587365 + 1.773682332 0.209586801 + 0.769505917 0.437308806 + 0.315308789 0.411239270 +Mo D + 0.117543744 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Tc S + 7.434402000 -1.143628997 + 5.551327000 1.875200056 + 3.023086000 0.239528544 +Tc S + 1.064744399 1.000000000 +Tc S + 0.481278085 1.000000000 +Tc S + 0.098299017 1.000000000 +Tc S + 0.036659978 1.000000000 +Tc S + 0.012219993 1.000000000 +Tc P + 3.449005000 -0.722775104 + 2.692737000 0.764589628 + 0.944273707 0.645332252 + 0.413481486 0.271956688 +Tc P + 0.154881523 1.000000000 +Tc P + 0.040300000 1.000000000 +Tc P + 0.013433333 1.000000000 +Tc D + 5.090626870 -0.032176405 + 2.015617851 0.212808025 + 0.881138872 0.444033092 + 0.364270948 0.407969331 +Tc D + 0.136784023 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Ru S + 7.936570000 -1.177208335 + 5.984245000 1.619705959 + 4.882220000 0.510658076 +Ru S + 1.103100216 1.000000000 +Ru S + 0.498188753 1.000000000 +Ru S + 0.106787114 1.000000000 +Ru S + 0.039191776 1.000000000 +Ru S + 0.013063925 1.000000000 +Ru P + 3.754609000 -0.707778736 + 2.916571000 0.749543915 + 1.032220957 0.646606096 + 0.452495538 0.270290868 +Ru P + 0.169870422 1.000000000 +Ru P + 0.043000000 1.000000000 +Ru P + 0.014333333 1.000000000 +Ru D + 5.734184662 -0.035266112 + 2.248368629 0.218025022 + 0.983769784 0.447095650 + 0.403794456 0.403717325 +Ru D + 0.149786182 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Rh S + 7.917744000 1.401404201 + 6.841207000 -1.797507266 + 2.959840000 -0.162257545 +Rh S + 1.316664344 1.000000000 +Rh S + 0.569071522 1.000000000 +Rh S + 0.100596952 1.000000000 +Rh S + 0.037071461 1.000000000 +Rh S + 0.012357154 1.000000000 +Rh P + 4.136079000 -0.551833280 + 2.946281000 0.613705335 + 1.079243192 0.640054345 + 0.466112178 0.259580508 +Rh P + 0.174531700 1.000000000 +Rh P + 0.041000000 1.000000000 +Rh P + 0.013666667 1.000000000 +Rh D + 6.884713164 -0.015962388 + 2.383730439 0.230475558 + 1.018438402 0.440758040 + 0.399574946 0.395676620 +Rh D + 0.139511203 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Pd S + 8.475640000 1.239239108 + 7.165717000 -1.656310997 + 3.182110000 -0.131786191 +Pd S + 1.397364420 1.000000000 +Pd S + 0.605329559 1.000000000 +Pd S + 0.102295142 1.000000000 +Pd S + 0.037338973 1.000000000 +Pd S + 0.012446324 1.000000000 +Pd P + 4.246097000 -0.823241050 + 3.392594000 0.870846599 + 1.197589126 0.635122258 + 0.526737506 0.272253388 +Pd P + 0.206070941 1.000000000 +Pd P + 0.037000000 1.000000000 +Pd P + 0.012333333 1.000000000 +Pd D + 7.361329098 -0.017199886 + 2.629103726 0.233137453 + 1.129274463 0.445363859 + 0.444716599 0.392936504 +Pd D + 0.155448938 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Ag S + 9.088442000 -1.980891880 + 7.540731000 2.755451335 + 2.794005000 0.227154084 +Ag S + 1.491813585 1.000000000 +Ag S + 0.635791594 1.000000000 +Ag S + 0.103684142 1.000000000 +Ag S + 0.037460004 1.000000000 +Ag S + 0.012486668 1.000000000 +Ag P + 4.451240000 -0.993521038 + 3.675263000 1.050052524 + 1.261062091 0.647475325 + 0.542124775 0.256215507 +Ag P + 0.202216170 1.000000000 +Ag P + 0.041200000 1.000000000 +Ag P + 0.013733333 1.000000000 +Ag D + 7.795667229 -0.017042912 + 2.892651024 0.234461548 + 1.247427320 0.447658775 + 0.493138177 0.390649546 +Ag D + 0.172850326 1.000000000 +#BASIS SET: (8s,7p,5d) -> [6s,4p,2d] +Cd S + 9.727011000 -1.793007532 + 7.837523000 2.611031897 + 5.089194000 0.107484289 +Cd S + 1.498173833 1.000000000 +Cd S + 0.672813831 1.000000000 +Cd S + 0.132974249 1.000000000 +Cd S + 0.046915090 1.000000000 +Cd S + 0.015638363 1.000000000 +Cd P + 4.742716000 -1.041192305 + 3.936655000 1.100368233 + 1.356924314 0.653666394 + 0.587915695 0.246323691 +Cd P + 0.213712396 1.000000000 +Cd P + 0.051600000 1.000000000 +Cd P + 0.017200000 1.000000000 +Cd D + 7.863104086 -0.021376239 + 3.293505913 0.225963996 + 1.450367603 0.452944030 + 0.593733168 0.392189720 +Cd D + 0.217601415 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +In S + 283.522974450 0.000701321 + 23.324282101 -0.090887432 + 16.868026844 0.280968252 + 6.786649814 -0.706978325 + 1.678259602 0.986716449 + 0.783968704 0.625685763 +In S + 1.827665478 -0.341516402 + 0.837534925 -0.596967243 +In S + 0.166430690 1.000000000 +In S + 0.061143743 1.000000000 +In S + 0.020381248 1.000000000 +In P + 14.699191826 0.092248042 + 8.870903805 -0.324370293 + 1.134290589 0.611622170 + 0.526676524 0.176096404 +In P + 2.328443367 1.000000000 +In P + 0.168591449 1.000000000 +In P + 0.050070381 1.000000000 +In P + 0.016690127 1.000000000 +In D + 31.378655926 0.005400700 + 18.290046326 -0.011208559 + 3.255189459 0.303845192 + 1.387484258 0.540781100 + 0.542489627 0.382326800 +In D + 0.180000000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +Sn S + 375.951561770 0.001522488 + 23.661818008 -0.167760650 + 19.946281315 0.339890904 + 6.824027045 -0.844417915 + 1.877148872 0.926469528 + 0.820331992 0.530910945 +Sn S + 10.341549887 -0.009033112 + 1.367252416 0.229808777 +Sn S + 0.183148438 1.000000000 +Sn S + 0.069547226 1.000000000 +Sn S + 0.023182409 1.000000000 +Sn P + 21.293597748 0.037103218 + 8.817184250 -0.323517097 + 1.234702837 0.838467609 + 0.578691426 0.232949770 +Sn P + 2.508405028 1.000000000 +Sn P + 0.212985777 1.000000000 +Sn P + 0.067364585 1.000000000 +Sn P + 0.022454862 1.000000000 +Sn D + 39.693023177 0.003918573 + 20.852179275 -0.006821007 + 3.690783277 0.279384205 + 1.584940453 0.526074099 + 0.627726934 0.361494653 +Sn D + 0.205000000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +Sb S + 372.761391660 0.001587806 + 22.689478596 -0.150276056 + 18.391547037 0.359158130 + 7.640627141 -0.748050911 + 1.905200023 0.920175817 + 0.930071078 0.467540796 +Sb S + 10.584496987 -0.014845337 + 1.468024277 0.352894920 +Sb S + 0.216211900 1.000000000 +Sb S + 0.083546307 1.000000000 +Sb S + 0.027848769 1.000000000 +Sb P + 15.926550950 0.132069500 + 10.052739237 -0.415111493 + 1.268218373 0.741979726 + 0.571966209 0.155807727 +Sb P + 2.619075124 1.000000000 +Sb P + 0.251832827 1.000000000 +Sb P + 0.083389128 1.000000000 +Sb P + 0.027796376 1.000000000 +Sb D + 45.485063360 0.003255642 + 18.504059617 -0.005495297 + 3.915603231 0.279888064 + 1.714219601 0.512733778 + 0.696754782 0.332888027 +Sb D + 0.230600000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +Te S + 396.479546590 0.002630773 + 21.919773309 -0.132035171 + 18.061271390 0.362031978 + 8.140346324 -0.755911203 + 2.070599880 0.791929284 + 0.977151851 0.405583425 +Te S + 11.263563841 -0.015212984 + 1.612269606 0.352021405 +Te S + 0.250954017 1.000000000 +Te S + 0.097478453 1.000000000 +Te S + 0.032492818 1.000000000 +Te P + 17.479502221 0.115177992 + 10.433943171 -0.412053027 + 1.362302476 0.787605781 + 0.592396163 0.152832990 +Te P + 2.796173767 1.000000000 +Te P + 0.297664010 1.000000000 +Te P + 0.096151090 1.000000000 +Te P + 0.032050363 1.000000000 +Te D + 50.821835991 0.003376347 + 18.884095378 -0.003522141 + 4.252730463 0.282542161 + 1.875755709 0.520393729 + 0.770692828 0.322135417 +Te D + 0.250000000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +I S + 445.904891760 0.002003729 + 23.336842412 -0.149893973 + 19.583446104 0.364364749 + 8.511208919 -0.755381382 + 2.199616186 0.828163594 + 1.066897045 0.421610481 +I S + 11.720547572 -0.016160235 + 1.762598645 0.352715252 +I S + 0.286974763 1.000000000 +I S + 0.112276096 1.000000000 +I S + 0.037425365 1.000000000 +I P + 20.499027254 0.077159336 + 10.558754576 -0.383703728 + 1.501589548 0.835541747 + 0.645971731 0.167872595 +I P + 3.028865677 1.000000000 +I P + 0.345065918 1.000000000 +I P + 0.111345138 1.000000000 +I P + 0.037115046 1.000000000 +I D + 51.235354920 0.004034513 + 15.616239482 -0.005076811 + 4.526600214 0.291510654 + 2.052980877 0.511457836 + 0.876402816 0.312320253 +I D + 0.309000000 1.000000000 +#BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f] +Xe S + 6420.248165600 0.000250922 + 983.545306640 0.001625195 + 219.438813640 0.004603711 + 23.012587807 -0.146987072 + 18.048324490 0.575248703 +Xe S + 11.752550163 0.660384202 + 6.239091720 0.384705247 +Xe S + 2.625721132 1.000000000 +Xe S + 1.290504294 1.000000000 +Xe S + 0.362041851 1.000000000 +Xe S + 0.140698881 1.000000000 +Xe S + 0.046899627 1.000000000 +Xe P + 193.814325450 0.000953948 + 21.725228086 0.057393353 + 9.889160564 -0.279742666 +Xe P + 13.960683826 -0.050950158 + 4.092894710 0.366692118 + 2.254681546 0.726194569 + 1.154659618 0.355558717 +Xe P + 0.523219231 1.000000000 +Xe P + 0.219455698 1.000000000 +Xe P + 0.086158997 1.000000000 +Xe P + 0.028719666 1.000000000 +Xe D + 135.603000380 0.000818735 + 38.727062692 0.006089765 + 15.377328089 -0.009278299 + 5.260253769 0.228907856 + 2.659062742 0.444344071 + 1.293820512 0.360294830 +Xe D + 0.580508301 1.000000000 +Xe D + 0.180000000 1.000000000 +Xe F + 0.496527930 1.000000000 +Xe F + 2.500000000 1.000000000 +#BASIS SET: (8s,7p,2d) -> [6s,4p,2d] +Cs S + 5.877811344 0.128599950 + 4.363153829 -0.346325697 + 1.804847516 0.699306371 +Cs S + 0.374852371 1.000000000 +Cs S + 0.163848588 1.000000000 +Cs S + 0.027230462 1.000000000 +Cs S + 0.011991533 1.000000000 +Cs S + 0.003997178 1.000000000 +Cs P + 4.275185615 0.045723074 + 1.965666336 -0.250199620 + 0.476891952 0.556608501 + 0.215297496 0.582185534 +Cs P + 0.091450850 1.000000000 +Cs P + 0.017592078 1.000000000 +Cs P + 0.005864026 1.000000000 +Cs D + 0.133000000 1.000000000 +Cs D + 0.033216215 1.000000000 +#BASIS SET: (7s,7p,5d) -> [5s,4p,2d] +Ba S + 2.396190000 -5.955476671 + 2.243305000 6.680564824 + 0.717402000 -0.570553470 +Ba S + 0.274200735 1.000000000 +Ba S + 0.040933264 1.000000000 +Ba S + 0.018060156 1.000000000 +Ba S + 0.006020052 1.000000000 +Ba P + 2.926742000 0.798152768 + 2.520718000 -1.070754883 + 0.675781809 0.349407814 + 0.319858445 0.650411107 +Ba P + 0.132217924 1.000000000 +Ba P + 0.033039565 1.000000000 +Ba P + 0.011013188 1.000000000 +Ba D + 0.966315000 -0.908938000 + 0.893828000 0.947240000 + 0.273195000 0.322057000 + 0.103891000 0.473260000 +Ba D + 0.035578000 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +La S + 5.087399000 -0.441737079 + 4.270978000 0.858124897 +La S + 2.182380400 1.000000000 +La S + 0.489549265 1.000000000 +La S + 0.232920325 1.000000000 +La S + 0.055595530 1.000000000 +La S + 0.022795185 1.000000000 +La S + 0.007598395 1.000000000 +La P + 3.025161000 -0.285802667 + 2.382095000 0.517183646 + 0.672466581 -0.448231160 + 0.325194272 -0.588648439 +La P + 0.136354894 1.000000000 +La P + 0.025100000 1.000000000 +La P + 0.008366667 1.000000000 +La D + 1.266718202 -0.174455794 + 0.890498827 0.251372362 + 0.329472910 0.446040682 + 0.133987888 0.448782772 +La D + 0.051275503 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Ce S +66920.681013000 0.000005335 + 7142.418999500 0.000062907 + 1149.227900100 0.000408713 + 626.047400040 0.000080491 + 137.281299710 0.003558895 +Ce S + 36.635533038 1.000000000 +Ce S + 25.975592159 1.000000000 +Ce S + 11.889999574 1.000000000 +Ce S + 3.025214161 1.000000000 +Ce S + 1.566877237 1.000000000 +Ce S + 0.593268154 1.000000000 +Ce S + 0.263431065 1.000000000 +Ce S + 0.049133748 1.000000000 +Ce S + 0.020685546 1.000000000 +Ce S + 0.006895182 1.000000000 +Ce P + 327.075619560 -0.000334897 + 109.945640070 -0.000262610 + 21.575915783 -0.070670946 + 13.204880001 0.248027970 + 2.900453997 -0.258309940 +Ce P + 6.442659732 -0.108092520 + 3.787456911 -0.237999750 + 1.832821481 -0.197539930 +Ce P + 1.053777129 1.000000000 +Ce P + 0.527329104 1.000000000 +Ce P + 0.213153218 1.000000000 +Ce P + 0.034898393 1.000000000 +Ce P + 0.011632798 1.000000000 +Ce D + 351.432969510 0.000154146 + 111.982859580 0.000720607 + 35.871595375 0.006015576 + 13.727132278 -0.062660282 + 7.430018990 0.180240011 + 3.362210864 0.433074840 +Ce D + 1.431236588 1.000000000 +Ce D + 0.437091743 1.000000000 +Ce D + 0.127354872 1.000000000 +Ce F + 79.378991738 0.004576677 + 28.911396995 0.033441257 + 13.740248106 0.084318250 + 6.226629563 0.210598900 + 2.520764423 0.321181870 +Ce F + 0.948119205 1.000000000 +Ce F + 0.313874998 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Pr S +66920.681015000 0.000007637 +10906.625000000 0.000051569 + 2635.414699600 0.000245019 + 713.905100610 0.000877224 + 140.013899670 0.004175617 +Pr S + 38.100154093 1.000000000 +Pr S + 27.016551206 1.000000000 +Pr S + 12.532871591 1.000000000 +Pr S + 3.166794954 1.000000000 +Pr S + 1.647754601 1.000000000 +Pr S + 0.615749741 1.000000000 +Pr S + 0.277502981 1.000000000 +Pr S + 0.052191416 1.000000000 +Pr S + 0.021039700 1.000000000 +Pr S + 0.007013233 1.000000000 +Pr P + 335.085961050 -0.000396831 + 109.623900030 -0.000884797 + 22.097167348 -0.070603385 + 13.617749969 0.247477150 + 2.833793399 -0.257761340 +Pr P + 6.425983417 -0.108339670 + 4.071644627 -0.240273400 + 1.876616929 -0.197179440 +Pr P + 0.876593485 1.000000000 +Pr P + 0.437303321 1.000000000 +Pr P + 0.187928362 1.000000000 +Pr P + 0.035682474 1.000000000 +Pr P + 0.011894158 1.000000000 +Pr D + 354.291458850 0.000192953 + 107.356161420 0.000982618 + 36.668977420 0.007835409 + 14.289045043 -0.046781474 + 7.310666975 0.202243930 + 3.382484162 0.435522380 +Pr D + 1.454783024 1.000000000 +Pr D + 0.441012655 1.000000000 +Pr D + 0.126741533 1.000000000 +Pr F + 80.308931263 0.005108488 + 29.466393817 0.040588974 + 14.273415822 0.087182341 + 6.938616387 0.208579180 + 2.911715731 0.332352950 +Pr F + 1.122783643 1.000000000 +Pr F + 0.384943843 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Nd S +67945.589998000 0.000015300 + 9404.408299900 0.000126744 + 2084.317699300 0.000612217 + 586.989501460 0.001773947 + 142.940599590 0.005391481 +Nd S + 39.693624133 1.000000000 +Nd S + 28.133555003 1.000000000 +Nd S + 13.073869856 1.000000000 +Nd S + 3.346273322 1.000000000 +Nd S + 1.724049041 1.000000000 +Nd S + 0.642029410 1.000000000 +Nd S + 0.282824449 1.000000000 +Nd S + 0.051912354 1.000000000 +Nd S + 0.021700000 1.000000000 +Nd S + 0.007233333 1.000000000 +Nd P + 337.917910980 -0.000686847 + 106.726309850 -0.001578701 + 22.902021939 -0.072541474 + 14.182626993 0.247383240 + 2.983382001 -0.259169280 +Nd P + 6.699180479 -0.108808180 + 4.131389819 -0.240757640 + 1.929652195 -0.190532170 +Nd P + 0.982899171 1.000000000 +Nd P + 0.467251121 1.000000000 +Nd P + 0.191013012 1.000000000 +Nd P + 0.032216083 1.000000000 +Nd P + 0.010738694 1.000000000 +Nd D + 349.971039990 0.000253258 + 106.309160320 0.001995410 + 38.084790456 0.010264027 + 15.190266675 -0.031479364 + 7.346842490 0.223946420 + 3.745718625 0.436950510 +Nd D + 1.820686438 1.000000000 +Nd D + 0.804674314 1.000000000 +Nd D + 0.155804598 1.000000000 +Nd F + 77.665409193 0.006330767 + 29.584871085 0.043162868 + 14.306700869 0.098413837 + 6.796113191 0.221662410 + 2.831262307 0.335581170 +Nd F + 1.071615026 1.000000000 +Nd F + 0.352874319 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Pm S +69643.016176000 0.000028524 +10512.975999000 0.000219106 + 2302.557796900 0.001138915 + 604.323260680 0.003689282 + 155.762299410 0.007762563 +Pm S + 43.173804972 1.000000000 +Pm S + 27.981875362 1.000000000 +Pm S + 13.759168425 1.000000000 +Pm S + 3.472621161 1.000000000 +Pm S + 1.787680972 1.000000000 +Pm S + 0.663859326 1.000000000 +Pm S + 0.294322866 1.000000000 +Pm S + 0.053777377 1.000000000 +Pm S + 0.022018457 1.000000000 +Pm S + 0.007339486 1.000000000 +Pm P + 339.764584920 -0.000855338 + 106.615829620 -0.002208478 + 23.794945082 -0.074383344 + 14.890097958 0.244969020 + 3.141493006 -0.263503030 +Pm P + 6.817692583 -0.108901890 + 4.236089066 -0.237185060 + 1.807070079 -0.192821920 +Pm P + 0.837637902 1.000000000 +Pm P + 0.334372435 1.000000000 +Pm P + 0.096665954 1.000000000 +Pm P + 0.029345375 1.000000000 +Pm P + 0.009781792 1.000000000 +Pm D + 340.781663240 0.000400907 + 103.679543400 0.002610787 + 37.212747099 0.014168065 + 16.602821939 -0.011024497 + 7.174001308 0.242870430 + 3.548181268 0.431829020 +Pm D + 1.603122715 1.000000000 +Pm D + 0.527885989 1.000000000 +Pm D + 0.151810131 1.000000000 +Pm F + 72.470874239 0.009329500 + 29.754673135 0.048048088 + 15.159459966 0.104347210 + 7.305915856 0.233745440 + 3.123583607 0.341342770 +Pm F + 1.229657033 1.000000000 +Pm F + 0.426519658 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Sm S +70078.183999000 0.000097230 +10598.384001000 0.000730399 + 2413.865981300 0.003524197 + 677.749583540 0.010873685 + 208.507299610 0.017823374 +Sm S + 39.361834556 1.000000000 +Sm S + 28.000117581 1.000000000 +Sm S + 14.359901230 1.000000000 +Sm S + 3.611508144 1.000000000 +Sm S + 1.845243666 1.000000000 +Sm S + 0.687553987 1.000000000 +Sm S + 0.300046879 1.000000000 +Sm S + 0.053898523 1.000000000 +Sm S + 0.022400000 1.000000000 +Sm S + 0.007466667 1.000000000 +Sm P + 365.652863010 -0.001219690 + 105.297739490 -0.003590900 + 24.339551161 -0.075731144 + 15.293513699 0.244726370 + 3.210195935 -0.259848930 +Sm P + 7.196992729 -0.109776350 + 4.394460907 -0.243114100 + 1.826113116 -0.186526020 +Sm P + 0.841858489 1.000000000 +Sm P + 0.322554480 1.000000000 +Sm P + 0.087960642 1.000000000 +Sm P + 0.027281849 1.000000000 +Sm P + 0.009093950 1.000000000 +Sm D + 388.422599530 0.000432630 + 117.358660870 0.003465784 + 41.345650947 0.016632858 + 20.624528720 0.005900420 + 7.351128357 0.260204190 + 3.817040917 0.431985730 +Sm D + 1.841622744 1.000000000 +Sm D + 0.781384522 1.000000000 +Sm D + 0.152362071 1.000000000 +Sm F + 74.435310286 0.010265397 + 29.270586194 0.058266711 + 14.541852327 0.115049531 + 7.126313483 0.241613260 + 3.027904674 0.345350200 +Sm F + 1.164111661 1.000000000 +Sm F + 0.388513353 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Eu S +70059.419949000 0.000099198 +10776.234966000 0.000709759 + 2482.490069900 0.003369116 + 704.075060820 0.010209903 + 216.792601420 0.016593060 +Eu S + 41.471766837 1.000000000 +Eu S + 29.498972710 1.000000000 +Eu S + 15.057310790 1.000000000 +Eu S + 3.772755391 1.000000000 +Eu S + 1.922105117 1.000000000 +Eu S + 0.713132018 1.000000000 +Eu S + 0.309572971 1.000000000 +Eu S + 0.054890137 1.000000000 +Eu S + 0.022706210 1.000000000 +Eu S + 0.007568737 1.000000000 +Eu P + 363.818256430 -0.001845724 + 105.326398810 -0.005515468 + 25.605685306 -0.075874760 + 15.746330058 0.244695180 + 3.315546513 -0.263102720 +Eu P + 7.389069388 -0.109833280 + 4.569608592 -0.243115070 + 1.940501092 -0.186138410 +Eu P + 0.900252031 1.000000000 +Eu P + 0.344679255 1.000000000 +Eu P + 0.099026562 1.000000000 +Eu P + 0.027117030 1.000000000 +Eu P + 0.009039010 1.000000000 +Eu D + 388.958430690 0.000484912 + 118.254389520 0.004059497 + 44.980829930 0.016014298 + 22.794111850 0.012393365 + 7.711733995 0.270438360 + 3.928099967 0.445421580 +Eu D + 1.901871983 1.000000000 +Eu D + 0.830790773 1.000000000 +Eu D + 0.150117574 1.000000000 +Eu F + 77.583757677 0.010553012 + 30.866596970 0.058875716 + 15.180664105 0.126620020 + 7.291602568 0.253350750 + 3.112739455 0.348008380 +Eu F + 1.205959967 1.000000000 +Eu F + 0.405707302 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Gd S +70672.988842000 0.000134912 +10580.420123000 0.001005037 + 2466.312257800 0.004604486 + 713.682367140 0.013578154 + 223.695914300 0.020914482 +Gd S + 42.882440855 1.000000000 +Gd S + 30.594960649 1.000000000 +Gd S + 15.796292588 1.000000000 +Gd S + 3.953012287 1.000000000 +Gd S + 2.008347688 1.000000000 +Gd S + 0.747914398 1.000000000 +Gd S + 0.325434262 1.000000000 +Gd S + 0.058171880 1.000000000 +Gd S + 0.023662469 1.000000000 +Gd S + 0.007887490 1.000000000 +Gd P + 366.759753730 -0.002355787 + 99.807077813 -0.007417297 + 25.498862418 -0.075604160 + 15.824827186 0.244520160 + 3.469374537 -0.264015030 +Gd P + 8.225816756 -0.110165790 + 4.784692715 -0.243099820 + 2.016876584 -0.185931060 +Gd P + 0.970792785 1.000000000 +Gd P + 0.374868999 1.000000000 +Gd P + 0.104412438 1.000000000 +Gd P + 0.028325755 1.000000000 +Gd P + 0.009441918 1.000000000 +Gd D + 405.723561980 0.000587212 + 123.053449440 0.005141219 + 46.085118127 0.021448973 + 20.104383231 0.029566788 + 7.825899768 0.288239570 + 3.940071432 0.449703850 +Gd D + 1.821586424 1.000000000 +Gd D + 0.590874789 1.000000000 +Gd D + 0.167129763 1.000000000 +Gd F + 83.081389310 0.010738945 + 32.747387574 0.062668425 + 16.030306565 0.137675481 + 7.579978788 0.270706110 + 3.277759313 0.344217380 +Gd F + 1.324258057 1.000000000 +Gd F + 0.469341933 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Tb S +72673.311488000 0.000145682 +10989.650477000 0.001100082 + 2521.098386600 0.005031812 + 728.094780970 0.014804770 + 226.997922070 0.022006765 +Tb S + 45.989671787 1.000000000 +Tb S + 30.473312203 1.000000000 +Tb S + 15.779661091 1.000000000 +Tb S + 4.027931603 1.000000000 +Tb S + 2.067279874 1.000000000 +Tb S + 0.746686037 1.000000000 +Tb S + 0.326644759 1.000000000 +Tb S + 0.056909504 1.000000000 +Tb S + 0.023027801 1.000000000 +Tb S + 0.007675934 1.000000000 +Tb P + 357.146429270 -0.003068191 + 94.399796698 -0.009302634 + 26.370815933 -0.075877275 + 16.578452270 0.244507430 + 3.729958064 -0.264257000 +Tb P + 8.978366784 -0.112007510 + 5.005838788 -0.242165640 + 2.076755686 -0.185615410 +Tb P + 1.022096142 1.000000000 +Tb P + 0.384512038 1.000000000 +Tb P + 0.093403626 1.000000000 +Tb P + 0.029116324 1.000000000 +Tb P + 0.009705441 1.000000000 +Tb D + 410.387244770 0.000767629 + 124.506249310 0.006661911 + 46.060723795 0.027967961 + 19.254887385 0.050348234 + 7.761167690 0.301594770 + 3.831996773 0.448213380 +Tb D + 1.733383959 1.000000000 +Tb D + 0.551463649 1.000000000 +Tb D + 0.153549593 1.000000000 +Tb F + 89.372383646 0.010547997 + 34.757223207 0.065920614 + 16.680730120 0.149431123 + 7.808581160 0.281304850 + 3.363696476 0.350131010 +Tb F + 1.348316121 1.000000000 +Tb F + 0.473115765 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Dy S +78529.948072000 0.000138139 +11854.699114000 0.001036140 + 2717.995025600 0.004845478 + 778.142682620 0.014383726 + 242.086885000 0.021605187 +Dy S + 48.350673998 1.000000000 +Dy S + 31.843930831 1.000000000 +Dy S + 16.873742242 1.000000000 +Dy S + 4.204614010 1.000000000 +Dy S + 2.129115631 1.000000000 +Dy S + 0.783887538 1.000000000 +Dy S + 0.342452285 1.000000000 +Dy S + 0.059190583 1.000000000 +Dy S + 0.023700815 1.000000000 +Dy S + 0.007900272 1.000000000 +Dy P + 376.967968590 -0.003787076 + 98.858655817 -0.011877108 + 26.884229461 -0.071362700 + 16.404088678 0.241380940 + 3.800875488 -0.268766710 +Dy P + 11.010202433 -0.117842110 + 5.442304578 -0.244252100 + 2.066076999 -0.178273100 +Dy P + 1.112909454 1.000000000 +Dy P + 0.422345127 1.000000000 +Dy P + 0.120076171 1.000000000 +Dy P + 0.032387495 1.000000000 +Dy P + 0.010795832 1.000000000 +Dy D + 408.907744050 0.000979936 + 125.190303410 0.007334750 + 46.688028092 0.032878975 + 18.759769159 0.063400352 + 7.782182737 0.310457450 + 3.742499382 0.443349180 +Dy D + 1.634404447 1.000000000 +Dy D + 0.485836135 1.000000000 +Dy D + 0.133458021 1.000000000 +Dy F + 86.149632622 0.013278377 + 34.717048147 0.071385054 + 16.899122478 0.158117151 + 7.903646607 0.289125950 + 3.413646504 0.349643780 +Dy F + 1.369406889 1.000000000 +Dy F + 0.479789513 1.000000000 +#BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f] +Ho S +86373.971970000 0.000079016 +13014.199991000 0.000590442 + 2974.241681600 0.002804417 + 841.501023970 0.008365411 + 258.122299530 0.013417455 +Ho S + 49.797436241 1.000000000 +Ho S + 35.619129432 1.000000000 +Ho S + 18.132831603 1.000000000 +Ho S + 4.438846532 1.000000000 +Ho S + 2.217899701 1.000000000 +Ho S + 0.829107125 1.000000000 +Ho S + 0.357542695 1.000000000 +Ho S + 0.060448304 1.000000000 +Ho S + 0.024325814 1.000000000 +Ho S + 0.008108605 1.000000000 +Ho P + 375.061186090 -0.004679607 + 99.913165016 -0.014195748 + 27.864912243 -0.067656445 + 16.549344888 0.239091210 + 3.937038192 -0.284191760 +Ho P + 11.888029769 -0.129036420 + 5.816211319 -0.228734760 + 2.138031199 -0.177238660 +Ho P + 1.521867266 1.000000000 +Ho P + 0.629903964 1.000000000 +Ho P + 0.247073533 1.000000000 +Ho P + 0.038623979 1.000000000 +Ho P + 0.012874660 1.000000000 +Ho D + 454.177221170 0.001011083 + 138.096200720 0.008333831 + 52.230007807 0.035618173 + 21.837837917 0.076820126 + 8.537123822 0.292263700 + 4.176349163 0.457168000 +Ho D + 1.853902838 1.000000000 +Ho D + 0.553658419 1.000000000 +Ho D + 0.150207410 1.000000000 +Ho F + 108.249929000 0.008576484 + 40.685432927 0.062987987 + 18.662280664 0.163656881 + 8.348630109 0.295824690 + 3.566536392 0.343694150 +Ho F + 1.441388100 1.000000000 +Ho F + 0.507071365 1.000000000 +#BASIS SET: (15s,14p,9d,7f) -> [11s,8p,4d,3f] +Er S +89905.087967000 0.000062782 +13532.874009000 0.000476571 + 3087.304185100 0.002260541 + 870.919883650 0.006708632 + 263.426199560 0.010879331 +Er S + 52.500713895 1.000000000 +Er S + 37.581382089 1.000000000 +Er S + 18.912971679 1.000000000 +Er S + 4.623921450 1.000000000 +Er S + 2.304193097 1.000000000 +Er S + 0.858634130 1.000000000 +Er S + 0.371102628 1.000000000 +Er S + 0.061662491 1.000000000 +Er S + 0.024584445 1.000000000 +Er S + 0.008194815 1.000000000 +Er P + 414.602370000 -0.004862171 + 108.843296260 -0.015954631 + 31.617029575 -0.056262593 + 16.756354088 0.234059790 + 4.324681192 -0.308213740 +Er P + 12.016230353 -0.146059000 + 6.005417647 -0.213615970 + 2.455628341 -0.177246880 +Er P + 1.658635140 1.000000000 +Er P + 0.680034103 1.000000000 +Er P + 0.271672361 1.000000000 +Er P + 0.068570273 1.000000000 +Er P + 0.026118405 1.000000000 +Er P + 0.008706135 1.000000000 +Er D + 442.457285900 0.001447867 + 134.202468860 0.011547711 + 51.740820342 0.046847287 + 21.674727910 0.104082999 + 8.656594805 0.288434000 + 4.201965292 0.449833000 +Er D + 1.842560555 1.000000000 +Er D + 0.539327591 1.000000000 +Er D + 0.144633667 1.000000000 +Er F + 97.460421254 0.011457648 + 37.497554672 0.072156098 + 18.142214451 0.165965251 + 8.613885163 0.290627000 + 3.745282240 0.352410910 +Er F + 1.495402531 1.000000000 +Er F + 0.520011677 1.000000000 +#BASIS SET: (15s,14p,9d,7f) -> [11s,8p,4d,3f] +Tm S +91965.759228000 0.000055384 +13821.594353000 0.000427744 + 3143.752172900 0.002020435 + 882.601278150 0.005939491 + 261.847892780 0.009676723 +Tm S + 55.446250820 1.000000000 +Tm S + 39.701306530 1.000000000 +Tm S + 19.614500411 1.000000000 +Tm S + 4.805526629 1.000000000 +Tm S + 2.395862192 1.000000000 +Tm S + 0.886000329 1.000000000 +Tm S + 0.382966457 1.000000000 +Tm S + 0.063324394 1.000000000 +Tm S + 0.024839453 1.000000000 +Tm S + 0.008279818 1.000000000 +Tm P + 447.740347690 -0.005608276 + 126.615980610 -0.015740707 + 42.846030212 -0.035693240 + 14.620143654 0.237072326 + 5.382692533 -0.306065714 +Tm P + 11.997380080 -0.152604774 + 9.693948861 -0.204945354 + 2.051156311 -0.192771879 +Tm P + 3.524602027 1.000000000 +Tm P + 1.074821275 1.000000000 +Tm P + 0.390174158 1.000000000 +Tm P + 0.086765808 1.000000000 +Tm P + 0.028346700 1.000000000 +Tm P + 0.009448900 1.000000000 +Tm D + 463.652322040 0.001538196 + 140.856226540 0.012431267 + 53.717359731 0.051098329 + 22.468683724 0.112792456 + 8.938098339 0.294520981 + 4.343777317 0.446671071 +Tm D + 1.918372021 1.000000000 +Tm D + 0.544185750 1.000000000 +Tm D + 0.141170248 1.000000000 +Tm F + 96.827799324 0.012757814 + 40.949653187 0.063002895 + 19.695397309 0.175868416 + 8.731555694 0.309675107 + 3.668946847 0.350853526 +Tm F + 1.445942955 1.000000000 +Tm F + 0.502450348 1.000000000 +#BASIS SET: (15s,14p,9d,7f) -> [11s,8p,4d,3f] +Yb S +91989.726027000 0.000052187 +13799.296585000 0.000367582 + 3096.005003900 0.001836840 + 869.110124920 0.005084029 + 250.893413190 0.008860607 +Yb S + 58.413769586 1.000000000 +Yb S + 41.782846557 1.000000000 +Yb S + 20.259771605 1.000000000 +Yb S + 4.993768549 1.000000000 +Yb S + 2.482572980 1.000000000 +Yb S + 0.917594598 1.000000000 +Yb S + 0.385515150 1.000000000 +Yb S + 0.061370083 1.000000000 +Yb S + 0.024997100 1.000000000 +Yb S + 0.008332367 1.000000000 +Yb P + 416.867009560 -0.016268481 + 96.481417683 -0.058162218 + 40.013959677 -0.042501611 + 15.610360735 0.239121705 + 6.088765236 -0.305822867 +Yb P + 8.356152431 -0.170014155 + 7.225544222 -0.202977548 + 1.920808452 -0.192890411 +Yb P + 3.777076452 1.000000000 +Yb P + 1.054593162 1.000000000 +Yb P + 0.375627620 1.000000000 +Yb P + 0.079149271 1.000000000 +Yb P + 0.025355671 1.000000000 +Yb P + 0.008451890 1.000000000 +Yb D + 388.964827360 0.002551507 + 137.491302740 0.014528610 + 55.792345891 0.060991557 + 22.571827044 0.144124825 + 9.003564347 0.287211787 + 4.297689036 0.445454163 +Yb D + 1.835558055 1.000000000 +Yb D + 0.518229295 1.000000000 +Yb D + 0.151721227 1.000000000 +Yb F + 106.010351850 0.009965943 + 39.247515245 0.073022900 + 17.204384375 0.197217451 + 7.313936774 0.306387187 + 2.989650833 0.303850671 +Yb F + 1.147111613 1.000000000 +Yb F + 0.380422678 1.000000000 +#BASIS SET: (15s,14p,9d,7f) -> [11s,8p,4d,3f] +Lu S +95170.170993000 0.000022048 +15488.459998000 0.000145804 + 3776.246598600 0.000652032 + 1079.052204200 0.002038673 + 268.954008900 0.005127148 +Lu S + 63.480150654 1.000000000 +Lu S + 45.178236733 1.000000000 +Lu S + 21.463101062 1.000000000 +Lu S + 5.350128474 1.000000000 +Lu S + 2.678432421 1.000000000 +Lu S + 1.028699637 1.000000000 +Lu S + 0.440655823 1.000000000 +Lu S + 0.079102478 1.000000000 +Lu S + 0.031295760 1.000000000 +Lu S + 0.010431920 1.000000000 +Lu P + 489.412448040 -0.005917276 + 133.953739520 -0.017374475 + 45.499231322 -0.035436273 + 15.561271894 0.237026740 + 5.848782479 -0.307159780 +Lu P + 12.304490544 -0.153352980 + 11.051197278 -0.204112420 + 2.006954924 -0.192742190 +Lu P + 3.775059997 1.000000000 +Lu P + 1.135125125 1.000000000 +Lu P + 0.404143489 1.000000000 +Lu P + 0.081876438 1.000000000 +Lu P + 0.029091072 1.000000000 +Lu P + 0.009697024 1.000000000 +Lu D + 487.982571080 0.002200377 + 146.934067180 0.017961502 + 55.761579916 0.074133589 + 22.898741759 0.161589250 + 9.104578783 0.308168770 + 4.145784632 0.448601520 +Lu D + 1.738336379 1.000000000 +Lu D + 0.473386443 1.000000000 +Lu D + 0.121265811 1.000000000 +Lu F + 110.274664420 0.010473143 + 41.223249497 0.075005497 + 17.728967182 0.202620050 + 7.426239264 0.306013279 + 3.043459452 0.293490930 +Lu F + 1.175246262 1.000000000 +Lu F + 0.389204829 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Hf S + 14.592485000 -0.801962988 + 11.547491000 1.526160283 +Hf S + 4.911297393 1.000000000 +Hf S + 0.796654694 1.000000000 +Hf S + 0.342340729 1.000000000 +Hf S + 0.098109198 1.000000000 +Hf S + 0.036190984 1.000000000 +Hf S + 0.012063661 1.000000000 +Hf P + 6.726531000 0.650762055 + 5.959979000 -0.837135086 + 1.092111705 0.505705063 + 0.497028232 0.519653887 +Hf P + 0.202589738 1.000000000 +Hf P + 0.033600000 1.000000000 +Hf P + 0.011200000 1.000000000 +Hf D + 3.982062323 -0.042446024 + 1.307798777 0.184092326 + 0.532723103 0.414844235 + 0.205649545 0.442243035 +Hf D + 0.073099859 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Ta S + 14.400000000 0.993432967 + 12.000000000 -1.651007797 +Ta S + 5.070147730 1.000000000 +Ta S + 0.860333565 1.000000000 +Ta S + 0.371589389 1.000000000 +Ta S + 0.107453363 1.000000000 +Ta S + 0.039142777 1.000000000 +Ta S + 0.013047592 1.000000000 +Ta P + 7.418872000 0.269796952 + 5.698410000 -0.469688744 + 1.177721196 0.509051002 + 0.544785336 0.522981611 +Ta P + 0.223092701 1.000000000 +Ta P + 0.043100000 1.000000000 +Ta P + 0.014366667 1.000000000 +Ta D + 3.973879628 -0.052799311 + 1.452888481 0.185583195 + 0.610429085 0.429590716 + 0.242162765 0.434972282 +Ta D + 0.087909318 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +W S + 15.000000000 -0.533155054 + 12.000000000 1.001414175 +W S + 5.261096773 1.000000000 +W S + 0.927853703 1.000000000 +W S + 0.403344582 1.000000000 +W S + 0.115859766 1.000000000 +W S + 0.041800474 1.000000000 +W S + 0.013933491 1.000000000 +W P + 7.249657000 0.458572655 + 6.084876000 -0.667206863 + 1.252377781 0.520903520 + 0.585692089 0.518856875 +W P + 0.241069643 1.000000000 +W P + 0.040300000 1.000000000 +W P + 0.013433333 1.000000000 +W D + 4.013123133 -0.063416492 + 1.623745245 0.184527337 + 0.691874524 0.441216768 + 0.278658353 0.431584092 +W D + 0.102252964 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Re S + 14.781862000 -1.139519388 + 12.324075000 1.937142112 +Re S + 5.509859728 1.000000000 +Re S + 0.988741047 1.000000000 +Re S + 0.428333120 1.000000000 +Re S + 0.122968045 1.000000000 +Re S + 0.043949852 1.000000000 +Re S + 0.014649951 1.000000000 +Re P + 7.404005000 0.545109379 + 6.350206000 -0.760960565 + 1.331171346 0.532522768 + 0.626596005 0.514830450 +Re P + 0.259227187 1.000000000 +Re P + 0.048300000 1.000000000 +Re P + 0.016100000 1.000000000 +Re D + 4.061627492 -0.076667295 + 1.848794329 0.180674952 + 0.787020484 0.451607669 + 0.320698432 0.432612363 +Re D + 0.118927430 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Os S + 15.286736000 -1.064711448 + 12.700638000 1.843319327 +Os S + 5.709483250 1.000000000 +Os S + 1.068922874 1.000000000 +Os S + 0.467835437 1.000000000 +Os S + 0.132534570 1.000000000 +Os S + 0.047101983 1.000000000 +Os S + 0.015700661 1.000000000 +Os P + 7.936279000 0.338993697 + 6.303641000 -0.563794383 + 1.435157968 0.523600406 + 0.684427497 0.524453398 +Os P + 0.283473950 1.000000000 +Os P + 0.058100000 1.000000000 +Os P + 0.019366667 1.000000000 +Os D + 3.580815000 -0.427739323 + 3.196165000 0.445014040 + 1.055022635 0.436894597 + 0.415884066 0.482206058 +Os D + 0.146535079 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Ir S + 15.293709000 -1.673189979 + 13.573682000 2.393437898 +Ir S + 5.821343654 1.000000000 +Ir S + 1.152036427 1.000000000 +Ir S + 0.511048953 1.000000000 +Ir S + 0.140840436 1.000000000 +Ir S + 0.049828673 1.000000000 +Ir S + 0.016609558 1.000000000 +Ir P + 8.669796000 0.214691873 + 6.245614000 -0.448630718 + 1.565703615 0.506533933 + 0.755774129 0.540522734 +Ir P + 0.313060111 1.000000000 +Ir P + 0.054800000 1.000000000 +Ir P + 0.018266667 1.000000000 +Ir D + 3.699485000 -0.548401560 + 3.361743000 0.568354258 + 1.117705371 0.443043815 + 0.443225349 0.470783949 +Ir D + 0.156413051 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Pt S + 16.559563000 -0.538088007 + 13.892440000 0.914021614 +Pt S + 5.853104473 1.000000000 +Pt S + 1.249864061 1.000000000 +Pt S + 0.556064395 1.000000000 +Pt S + 0.137930938 1.000000000 +Pt S + 0.048989034 1.000000000 +Pt S + 0.016329678 1.000000000 +Pt P + 8.100000000 0.729556081 + 7.200000000 -0.954418073 + 1.558840292 0.571404903 + 0.732304022 0.495082343 +Pt P + 0.302704847 1.000000000 +Pt P + 0.050000000 1.000000000 +Pt P + 0.016666667 1.000000000 +Pt D + 4.629953683 -0.087774451 + 2.198024125 0.211583607 + 0.936299913 0.465338576 + 0.371600282 0.411291655 +Pt D + 0.131559286 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Au S + 20.115299000 -0.159107194 + 12.193477000 0.791055268 +Au S + 6.073529437 1.000000000 +Au S + 1.317445157 1.000000000 +Au S + 0.585967682 1.000000000 +Au S + 0.138754274 1.000000000 +Au S + 0.048876986 1.000000000 +Au S + 0.016292329 1.000000000 +Au P + 8.609665000 0.500530186 + 7.335326000 -0.726815845 + 1.657529637 0.573155114 + 0.781593102 0.495790689 +Au P + 0.323848407 1.000000000 +Au P + 0.054000000 1.000000000 +Au P + 0.018000000 1.000000000 +Au D + 4.143949000 -0.370995666 + 3.568257000 0.401972338 + 1.234575713 0.460019886 + 0.481902323 0.461521310 +Au D + 0.164906368 1.000000000 +#BASIS SET: (8s,7p,5d) -> [7s,4p,2d] +Hg S + 26.842049000 -0.026845096 + 10.320909000 0.817712781 +Hg S + 6.365624229 1.000000000 +Hg S + 1.389893210 1.000000000 +Hg S + 0.637067427 1.000000000 +Hg S + 0.160477251 1.000000000 +Hg S + 0.056410423 1.000000000 +Hg S + 0.018803474 1.000000000 +Hg P + 9.772990000 0.212109405 + 7.169095000 -0.440263422 + 1.755956793 0.584063145 + 0.831456704 0.493597462 +Hg P + 0.344949177 1.000000000 +Hg P + 0.070000000 1.000000000 +Hg P + 0.023333333 1.000000000 +Hg D + 4.280000000 -0.320334143 + 3.480000000 0.377484702 + 1.253586993 0.483422759 + 0.508413669 0.434935232 +Hg D + 0.185015994 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +Tl S + 45.356924655 0.005093816 + 20.278843336 -0.148057043 + 14.420612394 0.367684536 + 6.216190975 -0.668203946 + 1.500251118 0.962328067 + 0.763308793 0.331759994 +Tl S + 7.819319528 -0.018828632 + 1.317690404 0.320934315 +Tl S + 0.176435455 1.000000000 +Tl S + 0.065296835 1.000000000 +Tl S + 0.021765612 1.000000000 +Tl P + 9.032305802 0.227388391 + 7.535641967 -0.351179759 + 1.052142200 0.256900856 + 0.503039327 0.084549943 +Tl P + 2.006766091 1.000000000 +Tl P + 0.166756051 1.000000000 +Tl P + 0.048596401 1.000000000 +Tl P + 0.016198800 1.000000000 +Tl D + 9.442194076 0.058250777 + 7.441000338 -0.117891993 + 1.983161777 0.342320576 + 0.916717486 0.475572824 + 0.396472079 0.305280294 +Tl D + 0.155000000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +Pb S + 55.727520333 0.002968115 + 20.302912827 -0.143526344 + 14.558628750 0.375541885 + 6.537053097 -0.672530998 + 1.593390069 0.958875339 + 0.830514197 0.325936325 +Pb S + 8.071947365 -0.020412061 + 1.416573749 0.328658290 +Pb S + 0.204189334 1.000000000 +Pb S + 0.077159008 1.000000000 +Pb S + 0.025719669 1.000000000 +Pb P + 9.553141220 0.205429440 + 7.532768513 -0.364075901 + 1.118553957 0.322174817 + 0.537398553 0.096677743 +Pb P + 2.135986983 1.000000000 +Pb P + 0.200274948 1.000000000 +Pb P + 0.063408012 1.000000000 +Pb P + 0.021136004 1.000000000 +Pb D + 13.494505735 0.011571042 + 7.060977041 -0.066746645 + 2.158183537 0.339787609 + 1.014854142 0.485230393 + 0.446326729 0.296829240 +Pb D + 0.175000000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +Bi S + 175.196321020 0.000802789 + 19.820147783 -0.146244613 + 14.960110102 0.374357199 + 6.706578557 -0.684760177 + 1.739196752 0.909673221 + 0.945047306 0.386957978 +Bi S + 8.463683291 -0.020037183 + 1.531783854 0.310544087 +Bi S + 0.234053915 1.000000000 +Bi S + 0.090268815 1.000000000 +Bi S + 0.030089605 1.000000000 +Bi P + 10.672046293 0.143912588 + 7.199218592 -0.379946086 + 1.535969753 0.532680321 + 0.722012757 0.230376987 +Bi P + 2.850866186 1.000000000 +Bi P + 0.237694187 1.000000000 +Bi P + 0.078768140 1.000000000 +Bi P + 0.026256047 1.000000000 +Bi D + 15.834273510 0.008506299 + 7.095689609 -0.065954380 + 2.336313701 0.337071634 + 1.120886137 0.491287199 + 0.503094874 0.290959306 +Bi D + 0.200000000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +Po S + 278.137839160 0.000916905 + 19.659291105 -0.147130093 + 15.016229647 0.387904136 + 7.114997872 -0.670599663 + 1.787921412 0.912129283 + 0.940216552 0.291537552 +Po S + 8.758416175 -0.021561418 + 1.650394587 0.316389900 +Po S + 0.263295821 1.000000000 +Po S + 0.101906543 1.000000000 +Po S + 0.033968848 1.000000000 +Po P + 10.445945973 0.236318414 + 8.029310189 -0.450178190 + 1.358879802 0.441603347 + 0.668291829 0.145752855 +Po P + 2.446063539 1.000000000 +Po P + 0.272429428 1.000000000 +Po P + 0.088796031 1.000000000 +Po P + 0.029598677 1.000000000 +Po D + 18.292670150 0.007203096 + 7.169557854 -0.066160545 + 2.502922518 0.343634494 + 1.211594544 0.505291010 + 0.547133342 0.283011555 +Po D + 0.215000000 1.000000000 +#BASIS SET: (11s,8p,6d) -> [5s,5p,2d] +At S + 303.233761760 0.000635050 + 20.289449240 -0.138231653 + 15.383783126 0.383331933 + 7.470218423 -0.668375603 + 1.873160835 0.915458780 + 0.974268475 0.255595680 +At S + 8.961011250 -0.023092978 + 1.780428429 0.316906359 +At S + 0.292694611 1.000000000 +At S + 0.113953531 1.000000000 +At S + 0.037984510 1.000000000 +At P + 10.722023134 0.261948700 + 8.482333866 -0.466072283 + 1.347429129 0.421198533 + 0.628240115 0.106432245 +At P + 2.481489684 1.000000000 +At P + 0.310365185 1.000000000 +At P + 0.101448620 1.000000000 +At P + 0.033816207 1.000000000 +At D + 20.799819604 0.006522797 + 7.166461677 -0.067780885 + 2.693439705 0.339549913 + 1.317511242 0.508995592 + 0.599970663 0.275267718 +At D + 0.235000000 1.000000000 +#BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f] +Rn S + 5187.744246800 0.000160970 + 768.144912070 0.001050821 + 159.351820650 0.002737544 + 21.863432724 -0.550459049 + 18.388689978 0.783213739 +Rn S + 24.816226448 -0.082636797 + 7.292330168 1.092625600 +Rn S + 2.085043717 1.000000000 +Rn S + 1.091524595 1.000000000 +Rn S + 0.349157084 1.000000000 +Rn S + 0.136484230 1.000000000 +Rn S + 0.045494743 1.000000000 +Rn P + 194.689187230 0.000262658 + 11.210013525 0.199523026 + 7.529831649 -0.459944796 +Rn P + 9.084500030 -0.230939174 + 6.263148972 0.397476142 + 2.254519373 0.830266938 + 1.118066692 0.514670131 +Rn P + 0.474444926 1.000000000 +Rn P + 0.201723546 1.000000000 +Rn P + 0.079503144 1.000000000 +Rn P + 0.026501048 1.000000000 +Rn D + 75.302723665 0.000735902 + 17.965913830 0.008949083 + 7.374129803 -0.076641664 + 3.229625858 0.229754046 + 1.793784051 0.439914953 + 0.946333197 0.352593952 +Rn D + 0.468604822 1.000000000 +Rn D + 0.200000000 1.000000000 +Rn F + 0.418060000 1.000000000 +Rn F + 2.100000000 1.000000000 \ No newline at end of file diff --git a/pyscf/gto/basis/ma-def2-tzvp.dat b/pyscf/gto/basis/ma-def2-tzvp.dat new file mode 100644 index 0000000000..a4e3114f06 --- /dev/null +++ b/pyscf/gto/basis/ma-def2-tzvp.dat @@ -0,0 +1,4347 @@ +BASIS "ao basis" PRINT +#BASIS SET: (5s,1p) -> [3s,1p] +H S + 34.061341000 0.006025198 + 5.123574600 0.045021094 + 1.164662600 0.201897260 +H S + 0.327230410 1.000000000 +H S + 0.103072410 1.000000000 +H P + 0.800000000 1.000000000 +#BASIS SET: (6s,2p) -> [4s,2p] +He S + 98.078321616 0.007580306 + 14.764404247 0.054848621 + 3.318583147 0.220743822 +He S + 0.874138696 1.000000000 +He S + 0.244598972 1.000000000 +He S + 0.081532991 1.000000000 +He P + 1.000000000 1.000000000 +He P + 0.333333333 1.000000000 +#BASIS SET: (12s,4p) -> [6s,4p] +Li S + 6269.262801000 0.000205410 + 940.316124310 0.001591655 + 214.221075280 0.008286983 + 60.759840184 0.033856374 + 19.915152032 0.111032259 + 7.317150980 0.274493833 +Li S + 2.972467422 0.237924564 + 1.263985231 0.307654119 +Li S + 0.514274900 1.000000000 +Li S + 0.077030886 1.000000000 +Li S + 0.028938896 1.000000000 +Li S + 0.009646299 1.000000000 +Li P + 0.400000000 1.000000000 +Li P + 0.060000000 1.000000000 +Li P + 3.327000000 1.000000000 +Li P + 0.020000000 1.000000000 +#BASIS SET: (12s,5p,1d) -> [6s,4p,1d] +Be S + 4700.236562600 0.000235844 + 704.828456220 0.001824379 + 160.431104780 0.009396615 + 45.425347336 0.036908924 + 14.798334125 0.108975613 + 5.351245254 0.216942846 +Be S + 2.154204482 0.446954089 + 0.933637444 0.208669858 +Be S + 0.187914330 1.000000000 +Be S + 0.074648268 1.000000000 +Be S + 0.032650485 1.000000000 +Be S + 0.010883495 1.000000000 +Be P + 0.716956944 -0.168778540 + 0.195419329 -0.514034196 +Be P + 3.631691715 1.000000000 +Be P + 0.060515466 1.000000000 +Be P + 0.020171822 1.000000000 +Be D + 0.180000000 1.000000000 +#BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f] +B S + 8564.866068700 0.000228372 + 1284.151626300 0.001768258 + 292.278716040 0.009140708 + 82.775469176 0.036342639 + 27.017939269 0.110634584 + 9.814961966 0.233673443 +B S + 3.931855906 0.418187780 + 1.659559971 0.223254738 +B S + 0.357629652 1.000000000 +B S + 0.142462775 1.000000000 +B S + 0.060560595 1.000000000 +B S + 0.020186865 1.000000000 +B P + 22.453875803 0.005026558 + 5.104505833 0.032801739 + 1.498608134 0.131512308 + 0.509278313 0.331971678 +B P + 0.181470778 1.000000000 +B P + 0.064621894 1.000000000 +B P + 0.021540631 1.000000000 +B D + 0.661000000 1.000000000 +B D + 0.199000000 1.000000000 +B F + 0.490000000 1.000000000 +#BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f] +C S +13575.349682000 0.000222458 + 2035.233368000 0.001723274 + 463.225623590 0.008925572 + 131.200195980 0.035727985 + 42.853015891 0.110762599 + 15.584185766 0.242956276 +C S + 6.206713851 0.414402634 + 2.576489653 0.237449687 +C S + 0.576963394 1.000000000 +C S + 0.229728314 1.000000000 +C S + 0.095164440 1.000000000 +C S + 0.031721480 1.000000000 +C P + 34.697232244 0.005333366 + 7.958262283 0.035864109 + 2.378082688 0.142158733 + 0.814332082 0.342704718 +C P + 0.288875473 1.000000000 +C P + 0.100568237 1.000000000 +C P + 0.033522746 1.000000000 +C D + 1.097000000 1.000000000 +C D + 0.318000000 1.000000000 +C F + 0.761000000 1.000000000 +#BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f] +N S +19730.800647000 0.000218880 + 2957.895874500 0.001696071 + 673.221335950 0.008795460 + 190.682494940 0.035359383 + 62.295441898 0.110957892 + 22.654161182 0.249829726 +N S + 8.979147743 0.406238961 + 3.686300237 0.243382172 +N S + 0.846600768 1.000000000 +N S + 0.336471338 1.000000000 +N S + 0.136476537 1.000000000 +N S + 0.045492179 1.000000000 +N P + 49.200380510 0.005555242 + 11.346790537 0.038052380 + 3.427397241 0.149536710 + 1.178552513 0.349493052 +N P + 0.416422050 1.000000000 +N P + 0.142608260 1.000000000 +N P + 0.047536087 1.000000000 +N D + 1.654000000 1.000000000 +N D + 0.469000000 1.000000000 +N F + 1.093000000 1.000000000 +#BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f] +O S +27032.382631000 0.000217263 + 4052.387139200 0.001683866 + 922.327227100 0.008739562 + 261.240709890 0.035239969 + 85.354641351 0.111535191 + 31.035035245 0.255889540 +O S + 12.260860728 0.397687309 + 4.998707601 0.246278494 +O S + 1.170310816 1.000000000 +O S + 0.464747410 1.000000000 +O S + 0.185045364 1.000000000 +O S + 0.061681788 1.000000000 +O P + 63.274954801 0.006068510 + 14.627049379 0.041912576 + 4.450122346 0.161538411 + 1.527579965 0.357069513 +O P + 0.529351179 1.000000000 +O P + 0.174784213 1.000000000 +O P + 0.058261404 1.000000000 +O D + 2.314000000 1.000000000 +O D + 0.645000000 1.000000000 +O F + 1.428000000 1.000000000 +#BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f] +F S +35479.100441000 0.000215450 + 5318.472898300 0.001670069 + 1210.481097500 0.008673321 + 342.855181400 0.035049933 + 112.019431810 0.111653201 + 40.714740248 0.259885066 +F S + 16.039678111 0.394229669 + 6.503818674 0.249982386 +F S + 1.544047751 1.000000000 +F S + 0.612234529 1.000000000 +F S + 0.240279797 1.000000000 +F S + 0.080093266 1.000000000 +F P + 80.233900483 0.006368600 + 18.594010743 0.044303144 + 5.686790265 0.168672487 + 1.951100629 0.361663463 +F P + 0.669702113 1.000000000 +F P + 0.216513004 1.000000000 +F P + 0.072171001 1.000000000 +F D + 3.107000000 1.000000000 +F D + 0.855000000 1.000000000 +F F + 1.917000000 1.000000000 +#BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f] +Ne S +45069.464022000 0.000216872 + 6755.976865600 0.001681274 + 1537.650286400 0.008735606 + 435.516976670 0.035361267 + 142.286556380 0.113215215 + 51.692153804 0.266546531 +Ne S + 20.315870490 0.396319600 + 8.202194265 0.255828113 +Ne S + 1.968127628 1.000000000 +Ne S + 0.779047560 1.000000000 +Ne S + 0.302295020 1.000000000 +Ne S + 0.100765007 1.000000000 +Ne P + 99.782996032 0.006556923 + 23.176124101 0.045888009 + 7.116394587 0.173312878 + 2.441871143 0.364752675 +Ne P + 0.833896058 1.000000000 +Ne P + 0.266073113 1.000000000 +Ne P + 0.088691038 1.000000000 +Ne D + 4.014000000 1.000000000 +Ne D + 1.096000000 1.000000000 +Ne F + 2.544000000 1.000000000 +#BASIS SET: (15s,9p,3d) -> [6s,5p,3d] +Na S +26041.109927000 0.000618063 + 3906.126854800 0.004774860 + 888.974549930 0.024471685 + 251.454979610 0.094755395 + 81.650143512 0.268674969 + 28.904158401 0.479254754 + 10.625782932 0.332485915 +Na S + 53.769410179 0.019527732 + 16.308243025 0.092648011 + 2.373038413 -0.399386702 +Na S + 0.957307726 1.642859539 + 0.408064610 0.556925970 +Na S + 0.049967582 1.000000000 +Na S + 0.019268616 1.000000000 +Na S + 0.006422872 1.000000000 +Na P + 138.079799890 0.005795189 + 32.232700393 0.041620846 + 9.981607536 0.162819169 + 3.482203393 0.360117846 + 1.229913462 0.448589799 +Na P + 0.417439594 1.000000000 +Na P + 0.030000000 1.000000000 +Na P + 0.091000000 1.000000000 +Na P + 0.010000000 1.000000000 +Na D + 2.609000000 1.000000000 +Na D + 0.430000000 1.000000000 +Na D + 0.100000000 1.000000000 +#BASIS SET: (15s,9p,3d) -> [6s,5p,3d] +Mg S +31438.349555000 0.000609123 + 4715.515335400 0.004706620 + 1073.162924700 0.024135821 + 303.572387680 0.093628960 + 98.626251042 0.266467421 + 34.943808417 0.478909299 + 12.859785199 0.336984903 +Mg S + 64.876913004 0.019180889 + 19.725520777 0.090913704 + 2.895180434 -0.395637561 +Mg S + 1.196045471 1.682760337 + 0.543294512 0.521410920 +Mg S + 0.100991041 1.000000000 +Mg S + 0.036865728 1.000000000 +Mg S + 0.012288576 1.000000000 +Mg P + 179.871896120 0.005379955 + 42.120069376 0.039318014 + 13.120503032 0.157401295 + 4.625750361 0.359190941 + 1.669521102 0.455333793 +Mg P + 0.585510121 1.000000000 +Mg P + 0.189147962 1.000000000 +Mg P + 0.053768755 1.000000000 +Mg P + 0.017922918 1.000000000 +Mg D + 3.444000000 1.000000000 +Mg D + 0.290000000 1.000000000 +Mg D + 0.070000000 1.000000000 +#BASIS SET: (15s,10p,3d,1f) -> [6s,6p,2d,1f] +Al S +37792.550772000 0.000570479 + 5668.068216500 0.004409302 + 1289.858284100 0.022630967 + 364.865960280 0.088025644 + 118.576315150 0.252237016 + 42.024867605 0.459605472 + 15.499501629 0.332778860 +Al S + 75.208026598 0.019250560 + 23.031408972 0.087906744 + 3.634879765 -0.342467045 +Al S + 1.606504996 1.510626606 + 0.761033946 0.580710165 +Al S + 0.165567088 1.000000000 +Al S + 0.060041577 1.000000000 +Al S + 0.020013859 1.000000000 +Al P + 452.523031920 0.002311081 + 107.081950490 0.018568642 + 34.131021255 0.087216237 + 12.587037428 0.269021015 + 4.981191970 0.521283243 +Al P + 2.007035090 1.000000000 +Al P + 0.800837144 1.000000000 +Al P + 0.201789275 1.000000000 +Al P + 0.057895550 1.000000000 +Al P + 0.019298517 1.000000000 +Al D + 1.570000000 0.200000000 + 0.333000000 1.000000000 +Al D + 0.111000000 1.000000000 +Al F + 0.244000000 1.000000000 +#BASIS SET: (15s,10p,3d,1f) -> [6s,6p,2d,1f] +Si S +44773.358078000 0.000559148 + 6717.199210400 0.004320604 + 1528.896032500 0.022187096 + 432.547465850 0.086489249 + 140.615052260 0.249398897 + 49.857636724 0.460171974 + 18.434974885 0.342502366 +Si S + 86.533886111 0.021300063 + 26.624606846 0.094676139 + 4.495305716 -0.326162649 +Si S + 2.103504571 1.398080385 + 1.010609492 0.638657867 +Si S + 0.237017515 1.000000000 +Si S + 0.085703405 1.000000000 +Si S + 0.028567802 1.000000000 +Si P + 394.475036280 0.002628569 + 93.137683104 0.020556258 + 29.519608742 0.092070263 + 10.781663791 0.255658897 + 4.162657478 0.421117072 +Si P + 1.624797299 1.000000000 +Si P + 0.543066605 1.000000000 +Si P + 0.205820740 1.000000000 +Si P + 0.070053487 1.000000000 +Si P + 0.023351162 1.000000000 +Si D + 2.303000000 0.200000000 + 0.476000000 1.000000000 +Si D + 0.160000000 1.000000000 +Si F + 0.336000000 1.000000000 +#BASIS SET: (15s,10p,3d,1f) -> [6s,6p,2d,1f] +P S +52426.999233000 0.000552072 + 7863.266055200 0.004267860 + 1789.522733300 0.021931529 + 506.273001650 0.085667168 + 164.606985460 0.248406866 + 58.391918722 0.463367540 + 21.643663201 0.353505582 +P S + 99.013837620 0.021895680 + 30.550439817 0.095650470 + 5.453708766 -0.294542702 +P S + 2.650336256 1.329438120 + 1.272668887 0.661093965 +P S + 0.316450052 1.000000000 +P S + 0.114174669 1.000000000 +P S + 0.038058223 1.000000000 +P P + 472.272192480 0.002571062 + 111.588827560 0.020250298 + 35.445936418 0.091580717 + 12.990776875 0.257494540 + 5.048622166 0.428628998 +P P + 1.993404957 1.000000000 +P P + 0.665272844 1.000000000 +P P + 0.255168321 1.000000000 +P P + 0.090357762 1.000000000 +P P + 0.030119254 1.000000000 +P D + 3.120000000 0.200000000 + 0.648000000 1.000000000 +P D + 0.218000000 1.000000000 +P F + 0.452000000 1.000000000 +#BASIS SET: (15s,10p,3d,1f) -> [6s,6p,2d,1f] +S S +60700.928104000 0.000546959 + 9102.610685400 0.004229722 + 2071.416600900 0.021747824 + 586.024768210 0.085100054 + 190.553950210 0.247991285 + 67.630384260 0.467036404 + 25.127306905 0.364345876 +S S + 112.574630100 0.021670040 + 34.795554217 0.093602302 + 6.511555622 -0.260680014 +S S + 3.239903226 1.284208943 + 1.547716088 0.660364166 +S S + 0.405410301 1.000000000 +S S + 0.145506511 1.000000000 +S S + 0.048502170 1.000000000 +S P + 564.367160270 0.002479680 + 133.426243790 0.019677930 + 42.468271189 0.089980008 + 15.616527580 0.257058806 + 6.109398847 0.435151673 +S P + 2.440416020 1.000000000 +S P + 0.838822013 1.000000000 +S P + 0.312887469 1.000000000 +S P + 0.107701090 1.000000000 +S P + 0.035900363 1.000000000 +S D + 3.756000000 0.200000000 + 0.812000000 1.000000000 +S D + 0.273000000 1.000000000 +S F + 0.557000000 1.000000000 +#BASIS SET: (15s,10p,3d,1f) -> [6s,6p,2d,1f] +Cl S +69507.990945000 0.000543149 +10426.156880000 0.004199046 + 2373.233406100 0.021592142 + 671.564200710 0.084598850 + 218.419997900 0.247572497 + 77.572249714 0.470169302 + 28.888815277 0.374363707 +Cl S + 127.105271850 0.025182167 + 39.339582961 0.107861125 + 7.674067999 -0.274088216 +Cl S + 3.874562763 1.321387501 + 1.838583257 0.686369554 +Cl S + 0.502290575 1.000000000 +Cl S + 0.179627234 1.000000000 +Cl S + 0.059875745 1.000000000 +Cl P + 666.504232840 0.002363266 + 157.642416900 0.018879300 + 50.262520978 0.087206341 + 18.536078105 0.252856130 + 7.294053278 0.435071548 +Cl P + 2.943324899 1.000000000 +Cl P + 1.040497082 1.000000000 +Cl P + 0.384564151 1.000000000 +Cl P + 0.130696427 1.000000000 +Cl P + 0.043565476 1.000000000 +Cl D + 4.610000000 0.200000000 + 1.011000000 1.000000000 +Cl D + 0.339000000 1.000000000 +Cl F + 0.706000000 1.000000000 +#BASIS SET: (15s,10p,3d,1f) -> [6s,6p,2d,1f] +Ar S +79111.422998000 0.000510293 +11864.746009000 0.003946304 + 2700.164297300 0.020307074 + 763.959434850 0.079691825 + 248.451505610 0.234206238 + 88.283581000 0.448338495 + 32.948607069 0.364081674 +Ar S + 142.553580000 0.026387407 + 44.163688009 0.112264340 + 8.952499500 -0.261789220 +Ar S + 4.554692094 1.300248500 + 2.144407900 0.671972370 +Ar S + 0.607087770 1.000000000 +Ar S + 0.216514320 1.000000000 +Ar S + 0.072171440 1.000000000 +Ar P + 776.775419980 0.002202801 + 183.801070180 0.017694180 + 58.694003175 0.082431294 + 21.701591695 0.242072789 + 8.582148963 0.422635583 +Ar P + 3.492267916 1.000000000 +Ar P + 1.263742700 1.000000000 +Ar P + 0.466078700 1.000000000 +Ar P + 0.157660030 1.000000000 +Ar P + 0.052553343 1.000000000 +Ar D + 5.551000000 0.200000000 + 1.235000000 1.000000000 +Ar D + 0.412000000 1.000000000 +Ar F + 0.890000000 1.000000000 +#BASIS SET: (18s,12p,3d) -> [7s,5p,3d] +K S +153976.183250000 0.000236626 +23082.497672000 0.001834293 + 5253.234474500 0.009531053 + 1486.955013300 0.038638407 + 484.063337260 0.124807685 + 173.566539800 0.292788610 + 67.116381464 0.406334259 + 26.339502054 0.200772159 +K S + 172.876935670 -0.024200961 + 53.058649063 -0.115530950 + 7.921275396 0.574555452 + 3.210888047 0.570231851 +K S + 4.566207089 -0.226157635 + 0.702099073 0.755283920 +K S + 0.282589426 1.000000000 +K S + 0.035805825 1.000000000 +K S + 0.015819213 1.000000000 +K S + 0.005273071 1.000000000 +K P + 728.184498730 0.002615069 + 172.132650610 0.020673631 + 54.829847075 0.093205604 + 20.166266494 0.254365182 + 7.861072881 0.391311328 + 3.110521313 0.224813459 +K P + 11.757337492 -0.025777289 + 1.513961741 0.573594286 + 0.583285918 1.079832000 +K P + 0.215704781 1.000000000 +K P + 0.041737000 1.000000000 +K P + 0.013912333 1.000000000 +K D + 0.930000000 1.000000000 +K D + 0.180000000 1.000000000 +K D + 0.054000000 1.000000000 +#BASIS SET: (18s,13p,4d) -> [7s,6p,3d] +Ca S +172517.326850000 0.000233175 +25861.519275000 0.001807652 + 5885.661866800 0.009394384 + 1665.973003100 0.038108409 + 542.367181480 0.123312039 + 194.578034920 0.290044710 + 75.303597636 0.405871512 + 29.574062589 0.203984107 +Ca S + 191.200746600 -0.024419760 + 58.840299883 -0.115470274 + 8.964254085 0.563566367 + 3.685696054 0.567096827 +Ca S + 5.246428973 -0.228253343 + 0.848626215 0.726252192 +Ca S + 0.367433005 1.000000000 +Ca S + 0.066821583 1.000000000 +Ca S + 0.026759730 1.000000000 +Ca S + 0.008919910 1.000000000 +Ca P + 836.972620580 0.002525835 + 197.930401420 0.020076507 + 63.135558054 0.091302987 + 23.282687170 0.252470299 + 9.117644493 0.394263263 + 3.633612014 0.230115595 +Ca P + 13.494163120 -0.026495022 + 1.813925979 0.550881082 + 0.719818260 1.028061662 +Ca P + 0.276295770 1.000000000 +Ca P + 0.074979000 1.000000000 +Ca P + 0.026927000 1.000000000 +Ca P + 0.008975667 1.000000000 +Ca D + 5.497909388 0.073770011 + 1.317712803 0.260528532 +Ca D + 0.321886826 1.000000000 +Ca D + 0.070528615 1.000000000 +#BASIS SET: (18s,12p,7d,1f) -> [7s,5p,4d,1f] +Sc S +191612.918740000 0.000230765 +28723.850363000 0.001789033 + 6537.011649000 0.009299040 + 1850.309717100 0.037739438 + 602.388551560 0.122271484 + 216.173247660 0.288148215 + 83.712517880 0.405175431 + 32.908707189 0.205660196 +Sc S + 211.343932340 -0.024527991 + 65.128920139 -0.115701581 + 10.034311535 0.559952833 + 4.159688460 0.560877651 +Sc S + 6.000904161 -0.228404943 + 0.982557842 0.719489704 +Sc S + 0.424831928 1.000000000 +Sc S + 0.077185462 1.000000000 +Sc S + 0.030147220 1.000000000 +Sc S + 0.010049073 1.000000000 +Sc P + 947.341228230 0.002473721 + 224.096997320 0.019742967 + 71.560334882 0.090357148 + 26.444824490 0.252016025 + 10.393798285 0.396755359 + 4.160630456 0.232086245 +Sc P + 15.565737135 -0.027129424 + 2.112154487 0.551092566 + 0.841847090 1.009063581 +Sc P + 0.322975427 1.000000000 +Sc P + 0.089748000 1.000000000 +Sc P + 0.029916000 1.000000000 +Sc D + 30.989390993 0.011902837 + 8.690546507 0.067655857 + 2.952025634 0.213325397 + 1.076191075 0.383910756 +Sc D + 0.383389151 1.000000000 +Sc D + 0.125346861 1.000000000 +Sc D + 0.041000000 1.000000000 +Sc F + 0.345000000 1.000000000 +#BASIS SET: (18s,12p,7d,1f) -> [7s,5p,4d,1f] +Ti S +211575.690250000 0.000233182 +31714.945058000 0.001807969 + 7217.547654300 0.009398431 + 2042.939424700 0.038156854 + 665.128962080 0.123747572 + 238.749422640 0.292085511 + 92.508691001 0.412268009 + 36.403919209 0.210905341 +Ti S + 232.726246070 -0.024920141 + 71.791209711 -0.117464901 + 11.158534615 0.565033423 + 4.654813542 0.562111018 +Ti S + 6.803462917 -0.230114255 + 1.120107640 0.721031867 +Ti S + 0.480801188 1.000000000 +Ti S + 0.085157275 1.000000000 +Ti S + 0.032657477 1.000000000 +Ti S + 0.010885826 1.000000000 +Ti P + 1063.147473200 0.002469084 + 251.565070610 0.019773346 + 80.408554854 0.090987977 + 29.768193269 0.255599004 + 11.736830556 0.404893868 + 4.714237523 0.236934026 +Ti P + 17.796803704 -0.027878640 + 2.427269868 0.556729147 + 0.968234455 1.005544735 +Ti P + 0.370566942 1.000000000 +Ti P + 0.101561000 1.000000000 +Ti P + 0.033853667 1.000000000 +Ti D + 37.713384723 0.011513835 + 10.692931184 0.067246344 + 3.672844699 0.214842078 + 1.358859030 0.388908928 +Ti D + 0.492132953 1.000000000 +Ti D + 0.163305207 1.000000000 +Ti D + 0.054000000 1.000000000 +Ti F + 0.562000000 1.000000000 +#BASIS SET: (18s,12p,7d,1f) -> [7s,5p,4d,1f] +V S +232340.650580000 0.000230724 +34828.841170000 0.001788818 + 7926.544869100 0.009299249 + 2243.773304600 0.037761463 + 730.593229440 0.122559097 + 262.322196310 0.289635088 + 101.704038050 0.410047030 + 40.064784617 0.211136109 +V S + 255.240149680 -0.024458116 + 78.804646961 -0.115272054 + 12.340598946 0.551747495 + 5.174201922 0.545045285 +V S + 7.651389447 -0.229676383 + 1.263975990 0.716837691 +V S + 0.538617617 1.000000000 +V S + 0.092719296 1.000000000 +V S + 0.034998055 1.000000000 +V S + 0.011666018 1.000000000 +V P + 1184.236915100 0.002444983 + 280.230751920 0.019643454 + 89.643627137 0.090796949 + 33.242411253 0.256507682 + 13.144514452 0.408153938 + 5.294853414 0.238603783 +V P + 20.175586851 -0.028241489 + 2.760586520 0.555746356 + 1.100890090 0.993199193 +V P + 0.420133107 1.000000000 +V P + 0.111248000 1.000000000 +V P + 0.037082667 1.000000000 +V D + 43.861134864 0.011487174 + 12.516021891 0.068247154 + 4.331385496 0.218377842 + 1.613885577 0.392452123 +V D + 0.587495740 1.000000000 +V D + 0.195157230 1.000000000 +V D + 0.065000000 1.000000000 +V F + 0.831000000 1.000000000 +#BASIS SET: (18s,12p,7d,1f) -> [7s,5p,4d,1f] +Cr S +254477.807040000 0.000233869 +38131.797054000 0.001814260 + 8675.293060700 0.009436393 + 2455.009984800 0.038343639 + 799.162177870 0.124591948 + 286.900214890 0.294896960 + 111.254132320 0.418461496 + 43.864152636 0.216337634 +Cr S + 279.326691730 -0.023450908 + 86.274732376 -0.110803700 + 13.555756113 0.530289658 + 5.697811275 0.516035169 +Cr S + 8.563658262 -0.381095457 + 1.398829677 1.199159144 +Cr S + 0.572881711 1.000000000 +Cr S + 0.090096171 1.000000000 +Cr S + 0.034125885 1.000000000 +Cr S + 0.011375295 1.000000000 +Cr P + 1306.439886400 0.002427733 + 309.253114410 0.019544041 + 98.996273963 0.090651795 + 36.756916451 0.256992792 + 14.566657077 0.409355049 + 5.873993743 0.237293888 +Cr P + 22.890999695 -0.028166027 + 3.085500182 0.560341201 + 1.213232912 0.981190196 +Cr P + 0.449316807 1.000000000 +Cr P + 0.120675000 1.000000000 +Cr P + 0.040225000 1.000000000 +Cr D + 43.720074476 0.013622964 + 12.391242652 0.078935180 + 4.263944201 0.238338400 + 1.552522179 0.395268511 +Cr D + 0.537619295 1.000000000 +Cr D + 0.164931731 1.000000000 +Cr D + 0.051000000 1.000000000 +Cr F + 1.147000000 1.000000000 +#BASIS SET: (18s,12p,7d,1f) -> [7s,5p,4d,1f] +Mn S +277185.001530000 0.000228384 +41550.769890000 0.001770765 + 9455.970015200 0.009207721 + 2676.520648200 0.037415972 + 871.466875300 0.121648614 + 312.983064200 0.288243925 + 121.444540510 0.410416008 + 47.922598829 0.213723751 +Mn S + 303.667231630 -0.024589926 + 93.881403187 -0.116026080 + 14.879421214 0.551120597 + 6.286520075 0.537075608 +Mn S + 9.485859134 -0.228892627 + 1.569870616 0.711961696 +Mn S + 0.659032136 1.000000000 +Mn S + 0.106862924 1.000000000 +Mn S + 0.039267435 1.000000000 +Mn S + 0.013089145 1.000000000 +Mn P + 1444.797818200 0.002399414 + 342.065511970 0.019369287 + 109.584008910 0.090236109 + 40.747988173 0.257454679 + 16.188626566 0.412723520 + 6.548450596 0.240877000 +Mn P + 25.357086437 -0.028707174 + 3.483016878 0.552081007 + 1.385880091 0.972269014 +Mn P + 0.525550949 1.000000000 +Mn P + 0.127650000 1.000000000 +Mn P + 0.042550000 1.000000000 +Mn D + 56.563189119 0.011543245 + 16.278734711 0.070299846 + 5.696427391 0.224507708 + 2.141114794 0.397030654 +Mn D + 0.782918019 1.000000000 +Mn D + 0.259523112 1.000000000 +Mn D + 0.086000000 1.000000000 +Mn F + 1.326000000 1.000000000 +#BASIS SET: (18s,12p,7d,1f) -> [7s,5p,4d,1f] +Fe S +300784.846370000 0.000228063 +45088.970557000 0.001768179 +10262.516317000 0.009192708 + 2905.289729300 0.037355496 + 946.114871370 0.121511084 + 339.878328940 0.288188815 + 131.944255880 0.411266127 + 52.111494077 0.215185836 +Fe S + 329.488392670 -0.024745216 + 101.923327390 -0.116830891 + 16.240462745 0.552936211 + 6.884067580 0.536016402 +Fe S + 10.470693782 -0.229127086 + 1.736003965 0.711593200 +Fe S + 0.725772890 1.000000000 +Fe S + 0.115955282 1.000000000 +Fe S + 0.041968228 1.000000000 +Fe S + 0.013989409 1.000000000 +Fe P + 1585.395997000 0.002379396 + 375.380064990 0.019253155 + 120.318165010 0.090021837 + 44.788749031 0.257981724 + 17.829278584 0.414926497 + 7.224715379 0.242074748 +Fe P + 28.143219756 -0.029041755 + 3.874324141 0.553122603 + 1.541075228 0.967711368 +Fe P + 0.582856153 1.000000000 +Fe P + 0.134915000 1.000000000 +Fe P + 0.044971667 1.000000000 +Fe D + 61.996675034 0.011971972 + 17.873732552 0.073210135 + 6.274478293 0.231030943 + 2.355233717 0.399107065 +Fe D + 0.854322399 1.000000000 +Fe D + 0.278692544 1.000000000 +Fe D + 0.091000000 1.000000000 +Fe F + 1.598000000 1.000000000 +#BASIS SET: (18s,12p,7d,1f) -> [7s,5p,4d,1f] +Co S +325817.015530000 0.000225685 +48839.636453000 0.001749940 +11114.937307000 0.009100313 + 3146.160364200 0.036996257 + 1024.437846500 0.120442696 + 368.025088160 0.285987316 + 142.912292050 0.409083120 + 56.482649209 0.215001457 +Co S + 356.402983180 -0.024767060 + 110.311652150 -0.117021391 + 17.659634834 0.552155222 + 7.505903048 0.532468771 +Co S + 11.501807176 -0.229424701 + 1.908199461 0.711809335 +Co S + 0.793966969 1.000000000 +Co S + 0.124444488 1.000000000 +Co S + 0.044444645 1.000000000 +Co S + 0.014814882 1.000000000 +Co P + 1731.136914400 0.002390577 + 409.917504380 0.019383000 + 131.456485780 0.090905449 + 48.987439714 0.261466816 + 19.537078992 0.421572646 + 7.928728163 0.245718136 +Co P + 31.076017584 -0.029438070 + 4.283518070 0.556155682 + 1.702292156 0.967721951 +Co P + 0.642029086 1.000000000 +Co P + 0.141308000 1.000000000 +Co P + 0.047102667 1.000000000 +Co D + 68.140745239 0.011983845 + 19.685241019 0.073688540 + 6.932212883 0.230854968 + 2.602512569 0.392810592 +Co D + 0.940168373 1.000000000 +Co D + 0.303814578 1.000000000 +Co D + 0.098000000 1.000000000 +Co F + 1.903000000 1.000000000 +#BASIS SET: (18s,12p,7d,1f) -> [7s,5p,4d,1f] +Ni S +351535.729350000 0.000225294 +52695.809283000 0.001746862 +11992.468293000 0.009084999 + 3394.577668900 0.036940748 + 1105.359458500 0.120328199 + 397.146777690 0.285967151 + 154.275429740 0.409830202 + 61.018723780 0.216206429 +Ni S + 384.455597390 -0.024651279 + 119.048791990 -0.116585053 + 19.137012223 0.548641267 + 8.152671856 0.526400511 +Ni S + 12.579408642 -0.227978843 + 2.087086608 0.707037382 +Ni S + 0.864325686 1.000000000 +Ni S + 0.132831692 1.000000000 +Ni S + 0.046845328 1.000000000 +Ni S + 0.015615109 1.000000000 +Ni P + 1883.090748600 0.002374826 + 445.951553200 0.019289457 + 143.084308150 0.090718212 + 53.372920722 0.261814141 + 21.321919357 0.423091498 + 8.664356199 0.246416860 +Ni P + 34.144255211 -0.029677129 + 4.712245592 0.556168241 + 1.870923185 0.963577665 +Ni P + 0.703700163 1.000000000 +Ni P + 0.146588000 1.000000000 +Ni P + 0.048862667 1.000000000 +Ni D + 74.591603465 0.012077455 + 21.590632752 0.074637262 + 7.624614258 0.232367755 + 2.863220676 0.390426517 +Ni D + 1.031106339 1.000000000 +Ni D + 0.330607607 1.000000000 +Ni D + 0.106000000 1.000000000 +Ni F + 2.174000000 1.000000000 +#BASIS SET: (18s,12p,7d,1f) -> [7s,5p,4d,1f] +Cu S +377518.799230000 0.000228118 +56589.984311000 0.001768804 +12878.711706000 0.009199346 + 3645.375214300 0.037411016 + 1187.007294500 0.121898737 + 426.464219020 0.289839007 + 165.706601640 0.415318722 + 65.598942707 0.219057993 +Cu S + 414.412658110 -0.024682525 + 128.320560390 -0.117168274 + 20.622089750 0.553013159 + 8.782122604 0.522427186 +Cu S + 13.741372006 -0.227360618 + 2.243124683 0.717612109 +Cu S + 0.893705491 1.000000000 +Cu S + 0.108366995 1.000000000 +Cu S + 0.038806178 1.000000000 +Cu S + 0.012935393 1.000000000 +Cu P + 2034.759669200 0.002352482 + 481.904681060 0.019134071 + 154.674829630 0.090171105 + 57.740576969 0.260632847 + 23.099052811 0.420934858 + 9.388247859 0.243446151 +Cu P + 37.596171210 -0.028991095 + 5.124069081 0.549190838 + 2.011999609 0.937933305 +Cu P + 0.738606860 1.000000000 +Cu P + 0.155065000 1.000000000 +Cu P + 0.051688333 1.000000000 +Cu D + 74.129460637 0.014363217 + 21.359842587 0.086628177 + 7.499524054 0.256314305 + 2.760139417 0.403740624 +Cu D + 0.953620612 1.000000000 +Cu D + 0.284208625 1.000000000 +Cu D + 0.085000000 1.000000000 +Cu F + 2.233000000 1.000000000 +#BASIS SET: (18s,13p,7d,1f) -> [7s,6p,4d,1f] +Zn S +405924.310280000 0.000224420 +60846.955735000 0.001740209 +13847.343092000 0.009051334 + 3919.615855100 0.036817341 + 1276.359416700 0.120048503 + 458.672544350 0.285760576 + 178.287252460 0.410874621 + 70.612192837 0.218169625 +Zn S + 443.880779500 -0.024934275 + 137.558752670 -0.118179558 + 22.268083479 0.553673185 + 9.521731061 0.526289349 +Zn S + 14.874114065 -0.229299553 + 2.464751761 0.711354847 +Zn S + 1.011327224 1.000000000 +Zn S + 0.149198521 1.000000000 +Zn S + 0.051441873 1.000000000 +Zn S + 0.017147291 1.000000000 +Zn P + 2205.350853400 0.002335624 + 522.353006990 0.019031023 + 167.730555420 0.089955759 + 62.670045373 0.261132486 + 25.109749456 0.423484482 + 10.225142681 0.246189269 +Zn P + 40.713442521 -0.030029668 + 5.624709070 0.555752549 + 2.227994912 0.955810134 +Zn P + 0.833547417 1.000000000 +Zn P + 0.162455000 1.000000000 +Zn P + 0.047769000 1.000000000 +Zn P + 0.015923000 1.000000000 +Zn D + 88.554315311 0.012728170 + 25.721525557 0.079394500 + 9.127836762 0.244915068 + 3.431236406 0.403905265 +Zn D + 1.230892065 1.000000000 +Zn D + 0.390318451 1.000000000 +Zn D + 0.124000000 1.000000000 +Zn F + 2.614000000 1.000000000 +#BASIS SET: (18s,13p,8d,1f) -> [7s,6p,4d,1f] +Ga S +435548.662540000 0.000236463 +65289.589031000 0.001833527 +14858.784256000 0.009537186 + 4205.973472900 0.038803412 + 1369.641643100 0.126616048 + 492.303489050 0.301753103 + 191.419232330 0.435439342 + 75.840558665 0.232823638 +Ga S + 474.308106130 -0.026743708 + 147.102975600 -0.126546575 + 23.982599435 0.588403468 + 10.298230094 0.563242716 +Ga S + 16.050381430 -0.245164395 + 2.698846878 0.745780496 +Ga S + 1.142858874 1.000000000 +Ga S + 0.202176523 1.000000000 +Ga S + 0.071980152 1.000000000 +Ga S + 0.023993384 1.000000000 +Ga P + 2432.017107000 0.002243407 + 576.120495820 0.018342265 + 185.115843540 0.087279697 + 69.246572556 0.256848684 + 27.818107777 0.423983781 + 11.420229938 0.257013400 +Ga P + 42.819661530 -0.019326519 + 6.388590100 0.315713869 + 2.669899333 0.576177928 +Ga P + 1.078178383 1.000000000 +Ga P + 0.227965594 1.000000000 +Ga P + 0.062836235 1.000000000 +Ga P + 0.020945412 1.000000000 +Ga D + 103.923318290 0.011464614 + 30.371094389 0.073625747 + 10.872078097 0.235051074 + 4.154913795 0.403185635 + 1.534565914 0.408247482 +Ga D + 0.511142638 1.000000000 +Ga D + 0.306220000 1.000000000 +Ga D + 0.113913090 1.000000000 +Ga F + 0.309960950 1.000000000 +#BASIS SET: (18s,13p,8d,1f) -> [7s,6p,4d,1f] +Ge S +466115.005920000 0.000224873 +69875.420762000 0.001743543 +15903.276716000 0.009069148 + 4501.823345300 0.036906175 + 1466.057092400 0.120501679 + 527.078417280 0.287486417 + 205.003950740 0.416223219 + 81.251596065 0.223978457 +Ge S + 505.746612820 -0.025184609 + 156.965937440 -0.118989297 + 25.761448176 0.549301359 + 11.106654687 0.529393091 +Ge S + 17.272059104 -0.228545957 + 2.943828905 0.683779303 +Ge S + 1.283916492 1.000000000 +Ge S + 0.258733374 1.000000000 +Ge S + 0.093524913 1.000000000 +Ge S + 0.031174971 1.000000000 +Ge P + 2633.934624100 0.002214393 + 624.001616280 0.018140899 + 200.585284040 0.086632185 + 75.097081525 0.256490206 + 30.214388474 0.426586113 + 12.440087567 0.262005273 +Ge P + 45.981316002 -0.020321768 + 6.994565442 0.320137445 + 2.968600133 0.590510146 +Ge P + 1.232098850 1.000000000 +Ge P + 0.289816150 1.000000000 +Ge P + 0.085564606 1.000000000 +Ge P + 0.028521535 1.000000000 +Ge D + 119.448875810 0.010586545 + 35.062915293 0.069601281 + 12.636924529 0.228070353 + 4.888867292 0.403010672 + 1.845319539 0.413048470 +Ge D + 0.635711589 1.000000000 +Ge D + 0.354921320 1.000000000 +Ge D + 0.131557090 1.000000000 +Ge F + 0.362106450 1.000000000 +#BASIS SET: (18s,14p,8d,1f) -> [7s,6p,4d,1f] +As S +498032.421580000 0.000227402 +74656.868743000 0.001763282 +16990.960004000 0.009172804 + 4809.620032100 0.037337829 + 1566.288705500 0.121995361 + 563.213604990 0.291374753 + 219.111799780 0.423263515 + 86.866061030 0.229214643 +As S + 538.195124790 -0.025254197 + 167.148502240 -0.119154611 + 27.605517159 0.546284960 + 11.947858521 0.530015210 +As S + 18.538023133 -0.234791881 + 3.201898574 0.691670534 +As S + 1.435652208 1.000000000 +As S + 0.318378052 1.000000000 +As S + 0.116226322 1.000000000 +As S + 0.038742107 1.000000000 +As P + 2678.942154600 0.002331896 + 634.617658400 0.019042150 + 203.939676060 0.090229745 + 76.323890369 0.261690377 + 30.664124943 0.418571682 + 12.505056732 0.234478302 +As P + 49.256229549 -0.021235540 + 7.727489147 0.304702067 + 3.541049348 0.528883731 + 1.698558550 0.372722510 +As P + 0.768480710 1.000000000 +As P + 0.300508233 1.000000000 +As P + 0.098190639 1.000000000 +As P + 0.032730213 1.000000000 +As D + 135.332893050 0.009929114 + 39.860212744 0.066568843 + 14.446428359 0.222757683 + 5.643290036 0.403092244 + 2.166818862 0.416716679 +As D + 0.765149706 1.000000000 +As D + 0.424346530 1.000000000 +As D + 0.163315270 1.000000000 +As F + 0.432719410 1.000000000 +#BASIS SET: (18s,14p,8d,1f) -> [7s,6p,4d,1f] +Se S +531071.666960000 0.000241090 +79603.044117000 0.001869643 +18115.844240000 0.009727162 + 5127.892319400 0.039604793 + 1669.913083900 0.129488551 + 600.575345270 0.309594373 + 233.700212470 0.451157692 + 92.672443932 0.245791890 +Se S + 571.575136750 -0.026895708 + 177.636863750 -0.126709894 + 29.517767052 0.576990017 + 12.824399795 0.563690754 +Se S + 19.848235841 -0.251324155 + 3.474401849 0.729054170 +Se S + 1.598891085 1.000000000 +Se S + 0.383334694 1.000000000 +Se S + 0.140497425 1.000000000 +Se S + 0.046832475 1.000000000 +Se P + 2815.350056600 0.002556903 + 666.925582980 0.020874027 + 214.342131880 0.098772096 + 80.246687942 0.284718212 + 32.251081288 0.450035849 + 13.106432562 0.244160911 +Se P + 53.366108516 -0.021558456 + 8.182777720 0.326623106 + 3.623994567 0.577404993 + 1.634159140 0.343013208 +Se P + 0.584183202 1.000000000 +Se P + 0.239662693 1.000000000 +Se P + 0.088785135 1.000000000 +Se P + 0.029595045 1.000000000 +Se D + 151.829102790 0.009397028 + 44.839992523 0.064086504 + 16.328999510 0.218342380 + 6.430505761 0.403147896 + 2.504802517 0.419664915 +Se D + 0.902711484 1.000000000 +Se D + 0.476836130 1.000000000 +Se D + 0.185351600 1.000000000 +Se F + 0.488669050 1.000000000 +#BASIS SET: (18s,14p,8d,1f) -> [7s,6p,4d,1f] +Br S +565073.252560000 0.000236603 +84701.723179000 0.001834833 +19276.271900000 0.009546585 + 5456.428457600 0.038877142 + 1776.950350000 0.127183142 + 639.193982760 0.304376622 + 248.788239610 0.444909405 + 98.678305494 0.243816431 +Br S + 606.078245680 -0.026527159 + 188.455984840 -0.124845848 + 31.497144506 0.564686836 + 13.736008320 0.555552686 +Br S + 21.203212766 -0.249409205 + 3.761642018 0.712131197 +Br S + 1.773593396 1.000000000 +Br S + 0.451974137 1.000000000 +Br S + 0.166133771 1.000000000 +Br S + 0.055377924 1.000000000 +Br P + 3019.695572300 0.002497105 + 715.354811260 0.020419268 + 229.983287510 0.096897148 + 86.167844615 0.280539013 + 34.667870802 0.446063905 + 14.113870307 0.244100739 +Br P + 57.085653082 -0.021855951 + 8.819384584 0.327070753 + 3.934030287 0.578552295 + 1.799883038 0.335709877 +Br P + 0.668994105 1.000000000 +Br P + 0.271362382 1.000000000 +Br P + 0.100837902 1.000000000 +Br P + 0.033612634 1.000000000 +Br D + 168.853702570 0.008966398 + 49.977949919 0.062062059 + 18.274913338 0.214747324 + 7.245569463 0.403353367 + 2.856231503 0.422088131 +Br D + 1.045962114 1.000000000 +Br D + 0.568656550 1.000000000 +Br D + 0.220314900 1.000000000 +Br F + 0.570833120 1.000000000 +#BASIS SET: (18s,14p,8d,1f) -> [7s,6p,4d,1f] +Kr S +600250.975750000 0.000237406 +89976.650781000 0.001841024 +20476.814225000 0.009579558 + 5796.155407800 0.039020650 + 1887.591319600 0.127726456 + 679.114585190 0.305965213 + 264.382445110 0.448574744 + 104.883685740 0.247229573 +Kr S + 641.473707640 -0.026745280 + 199.575248200 -0.125711226 + 33.545462954 0.564837364 + 14.683955144 0.559727655 +Kr S + 22.603101860 -0.252987718 + 4.065068299 0.709921600 +Kr S + 1.961102706 1.000000000 +Kr S + 0.524651480 1.000000000 +Kr S + 0.193323995 1.000000000 +Kr S + 0.064441332 1.000000000 +Kr P + 3232.958961400 0.002488561 + 765.964426940 0.020379007 + 246.339408100 0.096977189 + 92.365283041 0.281999610 + 37.199509551 0.451162544 + 15.172166534 0.249171315 +Kr P + 60.931321698 -0.022173604 + 9.479260065 0.328384628 + 4.256468633 0.581249971 + 1.972931376 0.328635418 +Kr P + 0.763371087 1.000000000 +Kr P + 0.309436255 1.000000000 +Kr P + 0.115697045 1.000000000 +Kr P + 0.038565682 1.000000000 +Kr D + 186.417609040 0.008612028 + 55.274124345 0.060394406 + 20.283219120 0.211813319 + 8.088453698 0.403662934 + 3.221403385 0.424028607 +Kr D + 1.195217010 1.000000000 +Kr D + 0.648000000 1.000000000 +Kr D + 0.251000000 1.000000000 +Kr F + 0.628000000 1.000000000 +#BASIS SET: (8s,8p,3d) -> [7s,5p,3d] +Rb S + 7.474461804 0.269978664 + 6.729618059 -0.426292518 +Rb S + 2.781664000 1.000000000 +Rb S + 0.534521751 1.000000000 +Rb S + 0.223687930 1.000000000 +Rb S + 0.032410407 1.000000000 +Rb S + 0.014171047 1.000000000 +Rb S + 0.004723682 1.000000000 +Rb P + 5.672064319 0.048114224 + 3.332018396 -0.184851314 + 0.801500549 0.428118650 + 0.363022202 0.586731654 +Rb P + 0.157339244 1.000000000 +Rb P + 0.040000000 1.000000000 +Rb P + 0.016000000 1.000000000 +Rb P + 0.005333333 1.000000000 +Rb D + 0.259078670 1.000000000 +Rb D + 0.042507438 1.000000000 +Rb D + 0.011909277 1.000000000 +#BASIS SET: (8s,8p,5d) -> [7s,5p,3d] +Sr S + 10.000000000 -0.185305503 + 8.500000000 0.339703554 +Sr S + 3.005704886 1.000000000 +Sr S + 0.611612876 1.000000000 +Sr S + 0.273938412 1.000000000 +Sr S + 0.057435565 1.000000000 +Sr S + 0.023338199 1.000000000 +Sr S + 0.007779400 1.000000000 +Sr P + 7.588307787 0.033731690 + 3.673130739 -0.205231850 + 0.904966185 0.492099727 + 0.433102564 0.621052965 +Sr P + 0.202221690 1.000000000 +Sr P + 0.072000000 1.000000000 +Sr P + 0.025000000 1.000000000 +Sr P + 0.008333333 1.000000000 +Sr D + 3.618081000 -0.007501000 + 0.996656000 0.108098000 + 0.390735000 0.278540000 +Sr D + 0.122770000 1.000000000 +Sr D + 0.036655000 1.000000000 +#BASIS SET: (8s,8p,5d,1f) -> [7s,5p,3d,1f] +Y S + 10.000000000 -0.174876868 + 8.500000000 0.341523451 +Y S + 3.365390545 1.000000000 +Y S + 0.688606794 1.000000000 +Y S + 0.311915029 1.000000000 +Y S + 0.070326043 1.000000000 +Y S + 0.027733859 1.000000000 +Y S + 0.009244620 1.000000000 +Y P + 8.055409362 0.036410979 + 4.016345875 -0.208725725 + 1.023291540 0.489569293 + 0.498435616 0.606119438 +Y P + 0.233076618 1.000000000 +Y P + 0.080000000 1.000000000 +Y P + 0.027000000 1.000000000 +Y P + 0.009000000 1.000000000 +Y D + 3.903083306 -0.009820979 + 1.136323430 0.191836297 + 0.456170439 0.405977885 +Y D + 0.174709507 1.000000000 +Y D + 0.061978797 1.000000000 +Y F + 0.265150000 1.000000000 +#BASIS SET: (8s,8p,5d,1f) -> [7s,5p,3d,1f] +Zr S + 11.000000000 -0.190755953 + 9.500000000 0.338955888 +Zr S + 3.638366776 1.000000000 +Zr S + 0.768220267 1.000000000 +Zr S + 0.340368240 1.000000000 +Zr S + 0.075261298 1.000000000 +Zr S + 0.030131405 1.000000000 +Zr S + 0.010043802 1.000000000 +Zr P + 8.606630554 0.040404260 + 4.440097996 -0.211877452 + 1.128102695 0.491642669 + 0.543460763 0.573033707 +Zr P + 0.250224060 1.000000000 +Zr P + 0.085000000 1.000000000 +Zr P + 0.029000000 1.000000000 +Zr P + 0.009666667 1.000000000 +Zr D + 4.556795779 -0.009619057 + 1.290493980 0.205699902 + 0.516469872 0.418313819 +Zr D + 0.193497978 1.000000000 +Zr D + 0.067309810 1.000000000 +Zr F + 0.392610000 1.000000000 +#BASIS SET: (8s,8p,5d,1f) -> [7s,5p,3d,1f] +Nb S + 12.000000000 -0.202195075 + 10.500000000 0.336401059 +Nb S + 3.927606285 1.000000000 +Nb S + 0.859765433 1.000000000 +Nb S + 0.390740875 1.000000000 +Nb S + 0.086387260 1.000000000 +Nb S + 0.032906200 1.000000000 +Nb S + 0.010968733 1.000000000 +Nb P + 9.205628565 0.043347690 + 4.867963213 -0.213024792 + 1.244215579 0.481021271 + 0.603905903 0.539178590 +Nb P + 0.279676756 1.000000000 +Nb P + 0.090000000 1.000000000 +Nb P + 0.030000000 1.000000000 +Nb P + 0.010000000 1.000000000 +Nb D + 4.617097587 -0.013574477 + 1.566343848 0.203743105 + 0.669524258 0.429974531 +Nb D + 0.271409469 1.000000000 +Nb D + 0.100544266 1.000000000 +Nb F + 0.522700000 1.000000000 +#BASIS SET: (8s,8p,5d,1f) -> [7s,5p,3d,1f] +Mo S + 14.000000000 -0.224900434 + 12.500000000 0.331512486 +Mo S + 4.092150180 1.000000000 +Mo S + 0.970536026 1.000000000 +Mo S + 0.442176202 1.000000000 +Mo S + 0.092915024 1.000000000 +Mo S + 0.035016314 1.000000000 +Mo S + 0.011672105 1.000000000 +Mo P + 8.893111792 0.069994449 + 5.468911227 -0.235471419 + 1.354847301 0.463154600 + 0.654948675 0.488201847 +Mo P + 0.304281975 1.000000000 +Mo P + 0.100000000 1.000000000 +Mo P + 0.033000000 1.000000000 +Mo P + 0.011000000 1.000000000 +Mo D + 5.004444550 -0.021587365 + 1.773682332 0.209586801 + 0.769505917 0.437308806 +Mo D + 0.315308789 1.000000000 +Mo D + 0.117543744 1.000000000 +Mo F + 0.655450000 1.000000000 +#BASIS SET: (8s,8p,5d,1f) -> [7s,5p,3d,1f] +Tc S + 15.000000000 -0.199454089 + 12.910581694 0.336899222 +Tc S + 4.449332116 1.000000000 +Tc S + 1.054840945 1.000000000 +Tc S + 0.479096772 1.000000000 +Tc S + 0.099124163 1.000000000 +Tc S + 0.036882800 1.000000000 +Tc S + 0.012294267 1.000000000 +Tc P + 10.027138011 0.061481603 + 5.846341974 -0.236007294 + 1.496834549 0.477464840 + 0.729346321 0.507315435 +Tc P + 0.339135589 1.000000000 +Tc P + 0.110000000 1.000000000 +Tc P + 0.035000000 1.000000000 +Tc P + 0.011666667 1.000000000 +Tc D + 5.090626870 -0.032176405 + 2.015617851 0.212808025 + 0.881138872 0.444033092 +Tc D + 0.364270948 1.000000000 +Tc D + 0.136784023 1.000000000 +Tc F + 0.790850000 1.000000000 +#BASIS SET: (8s,8p,5d,1f) -> [7s,5p,3d,1f] +Ru S + 16.000000000 -0.206340029 + 13.910581694 0.335504377 +Ru S + 4.796797141 1.000000000 +Ru S + 1.155542559 1.000000000 +Ru S + 0.524557412 1.000000000 +Ru S + 0.107345726 1.000000000 +Ru S + 0.039432760 1.000000000 +Ru S + 0.013144253 1.000000000 +Ru P + 11.187208671 0.053225073 + 6.247768873 -0.227316621 + 1.627947286 0.478694861 + 0.793264935 0.502133116 +Ru P + 0.367072769 1.000000000 +Ru P + 0.115000000 1.000000000 +Ru P + 0.037000000 1.000000000 +Ru P + 0.012333333 1.000000000 +Ru D + 5.734184662 -0.035266112 + 2.248368629 0.218025022 + 0.983769784 0.447095650 +Ru D + 0.403794456 1.000000000 +Ru D + 0.149786182 1.000000000 +Ru F + 0.943140000 1.000000000 +#BASIS SET: (8s,8p,6d,1f) -> [7s,5p,3d,1f] +Rh S + 17.000000000 -0.166908031 + 13.910581694 0.342350017 +Rh S + 5.248126529 1.000000000 +Rh S + 1.226257593 1.000000000 +Rh S + 0.539302163 1.000000000 +Rh S + 0.101307304 1.000000000 +Rh S + 0.037124139 1.000000000 +Rh S + 0.012374713 1.000000000 +Rh P + 11.767103631 0.059494859 + 6.748513308 -0.237358535 + 1.750267983 0.490193343 + 0.843211661 0.506239338 +Rh P + 0.382955448 1.000000000 +Rh P + 0.115000000 1.000000000 +Rh P + 0.037000000 1.000000000 +Rh P + 0.012333333 1.000000000 +Rh D + 19.857830136 0.006696078 + 10.061378139 -0.021981738 + 2.261954648 0.379187062 + 0.970988450 0.672899766 +Rh D + 0.383911953 1.000000000 +Rh D + 0.135370269 1.000000000 +Rh F + 1.094990000 1.000000000 +#BASIS SET: (8s,8p,6d,1f) -> [7s,5p,3d,1f] +Pd S + 18.000000000 -0.166053886 + 14.662134308 0.348999551 +Pd S + 5.638870927 1.000000000 +Pd S + 1.319895325 1.000000000 +Pd S + 0.578179085 1.000000000 +Pd S + 0.103521662 1.000000000 +Pd S + 0.037548443 1.000000000 +Pd S + 0.012516148 1.000000000 +Pd P + 12.552899300 0.061728998 + 7.244449638 -0.241786268 + 1.890594108 0.494532009 + 0.907371688 0.504543626 +Pd P + 0.408772108 1.000000000 +Pd P + 0.115000000 1.000000000 +Pd P + 0.037000000 1.000000000 +Pd P + 0.012333333 1.000000000 +Pd D + 22.357457575 0.003955948 + 10.682526382 -0.014039012 + 2.485823255 0.242194768 + 1.073533390 0.425802833 +Pd D + 0.426138429 1.000000000 +Pd D + 0.150463554 1.000000000 +Pd F + 1.246290000 1.000000000 +#BASIS SET: (8s,8p,6d,1f) -> [7s,5p,3d,1f] +Ag S + 19.000000000 -0.166001041 + 15.428199933 0.356650959 +Ag S + 6.055350727 1.000000000 +Ag S + 1.416236894 1.000000000 +Ag S + 0.617586359 1.000000000 +Ag S + 0.104741974 1.000000000 +Ag S + 0.037685106 1.000000000 +Ag S + 0.012561702 1.000000000 +Ag P + 13.188180180 0.066928737 + 7.795278914 -0.247352354 + 2.035157191 0.491542802 + 0.980939148 0.497416090 +Ag P + 0.444511800 1.000000000 +Ag P + 0.130000000 1.000000000 +Ag P + 0.041200000 1.000000000 +Ag P + 0.013733333 1.000000000 +Ag D + 25.784397351 0.003564506 + 11.396636755 -0.012984263 + 2.734558136 0.241088265 + 1.187358360 0.424123307 +Ag D + 0.473169106 1.000000000 +Ag D + 0.167460180 1.000000000 +Ag F + 1.397110000 1.000000000 +#BASIS SET: (8s,8p,6d,1f) -> [7s,5p,3d,1f] +Cd S + 20.000000000 -0.174011969 + 16.309051661 0.371372772 +Cd S + 6.451270990 1.000000000 +Cd S + 1.535004739 1.000000000 +Cd S + 0.689836315 1.000000000 +Cd S + 0.134757210 1.000000000 +Cd S + 0.047416875 1.000000000 +Cd S + 0.015805625 1.000000000 +Cd P + 14.000681404 0.069333063 + 8.309401987 -0.254201037 + 2.202005812 0.492009804 + 1.077924614 0.497021181 +Cd P + 0.501118798 1.000000000 +Cd P + 0.160000000 1.000000000 +Cd P + 0.051600000 1.000000000 +Cd P + 0.017200000 1.000000000 +Cd D + 30.380789793 0.003254512 + 11.474551578 -0.014212075 + 3.050739490 0.249617564 + 1.362202852 0.449056352 +Cd D + 0.563994099 1.000000000 +Cd D + 0.209166865 1.000000000 +Cd F + 1.598130000 1.000000000 +#BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f] +In S + 847.792767740 0.000124321 + 72.041054824 0.002360037 + 41.061316522 -0.008558830 + 12.407609713 0.629520325 +In S + 11.640316941 1.554342920 + 6.369564273 0.674924884 +In S + 1.706323635 1.000000000 +In S + 0.786669679 1.000000000 +In S + 0.169651969 1.000000000 +In S + 0.062074859 1.000000000 +In S + 0.020691620 1.000000000 +In P + 268.281366850 0.000115422 + 14.781553782 0.077779830 + 8.804147619 -0.283323895 +In P + 2.371727723 0.478961117 + 1.192706542 0.482938200 + 0.583528120 0.168438837 +In P + 0.232809683 1.000000000 +In P + 0.088674065 1.000000000 +In P + 0.033598828 1.000000000 +In P + 0.011199609 1.000000000 +In D + 94.282575063 0.000436527 + 19.716431102 0.639187531 + 19.600106824 -0.646631156 + 3.564318674 0.211875796 + 1.701780140 0.421293217 + 0.764566155 0.384181277 +In D + 0.318267656 1.000000000 +In D + 0.100000000 1.000000000 +In F + 0.264159910 1.000000000 +In F + 0.900000000 1.000000000 +#BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f] +Sn S + 1577.071593100 0.000170428 + 235.266010780 0.000814671 + 38.206330645 -0.003905790 + 13.097031765 0.532459223 +Sn S + 11.681492759 1.543528728 + 5.964760436 0.764215100 +Sn S + 1.889107074 1.000000000 +Sn S + 0.885140806 1.000000000 +Sn S + 0.205001052 1.000000000 +Sn S + 0.076748551 1.000000000 +Sn S + 0.025582850 1.000000000 +Sn P + 221.557674960 0.000311252 + 21.084021433 0.031108097 + 8.760013852 -0.275715609 +Sn P + 2.591290972 0.459123287 + 1.342680116 0.496828672 + 0.677327358 0.189623778 +Sn P + 0.294187568 1.000000000 +Sn P + 0.118637621 1.000000000 +Sn P + 0.046215751 1.000000000 +Sn P + 0.015405250 1.000000000 +Sn D + 108.332101540 0.000465619 + 23.703936630 0.054063163 + 22.339843906 -0.058928769 + 4.087483403 0.195885009 + 1.973735415 0.423017992 + 0.901582577 0.392527162 +Sn D + 0.382371536 1.000000000 +Sn D + 0.120000000 1.000000000 +Sn F + 0.293928485 1.000000000 +Sn F + 1.000000000 1.000000000 +#BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f] +Sb S + 1612.419993300 0.000285404 + 238.844520970 0.001339378 + 23.998118809 -0.049388155 + 15.193124213 0.433922273 +Sb S + 11.736409733 0.921255200 + 6.525977479 0.792352802 +Sb S + 2.024745187 1.000000000 +Sb S + 0.971134186 1.000000000 +Sb S + 0.242543340 1.000000000 +Sb S + 0.092206608 1.000000000 +Sb S + 0.030735536 1.000000000 +Sb P + 215.683933540 0.000260518 + 16.374479088 0.073728000 + 9.721628335 -0.272300281 +Sb P + 2.798264315 0.464726924 + 1.471104503 0.503642421 + 0.751653853 0.187066663 +Sb P + 0.331686998 1.000000000 +Sb P + 0.139316064 1.000000000 +Sb P + 0.056399308 1.000000000 +Sb P + 0.018799769 1.000000000 +Sb D + 115.903122530 0.000531409 + 30.474233720 0.005941114 + 18.228418239 -0.010563707 + 4.329145665 0.203481773 + 2.129481850 0.427483789 + 0.996826367 0.385395608 +Sb D + 0.433472399 1.000000000 +Sb D + 0.140000000 1.000000000 +Sb F + 0.323697060 1.000000000 +Sb F + 1.100000000 1.000000000 +#BASIS SET: (12s,10p,8d,2f) -> [7s,6p,3d,2f] +Te S + 6213.200165000 0.000173921 + 920.896400170 0.001193359 + 199.280427080 0.003625656 + 24.774233098 -0.059791033 + 14.838199169 0.959432033 +Te S + 12.278761954 0.759424299 + 6.380784553 0.353316895 +Te S + 2.222840521 1.000000000 +Te S + 1.077604344 1.000000000 +Te S + 0.281366490 1.000000000 +Te S + 0.107815733 1.000000000 +Te S + 0.035938578 1.000000000 +Te P + 204.294008520 0.000406054 + 18.208759358 0.060255452 + 9.921102430 -0.274916713 +Te P + 3.144152868 0.431548500 + 1.722088403 0.554030791 + 0.890989457 0.240873112 +Te P + 0.398047196 1.000000000 +Te P + 0.165387852 1.000000000 +Te P + 0.065082696 1.000000000 +Te P + 0.021694232 1.000000000 +Te D + 121.510552490 0.000634906 + 32.968794396 0.006181194 + 19.249862451 -0.008892983 + 4.719840725 0.201598848 + 2.342806142 0.429760490 + 1.113537941 0.382471268 +Te D + 0.492000615 1.000000000 +Te D + 0.160000000 1.000000000 +Te F + 0.382557570 1.000000000 +Te F + 1.850000000 1.000000000 +#BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f] +I S + 5899.579153300 0.000241883 + 898.542387650 0.001547404 + 200.372379120 0.004283668 + 31.418053840 -0.039417936 + 15.645987838 0.960866920 +I S + 11.815741857 0.759615241 + 6.461445829 0.424955018 +I S + 2.383806758 1.000000000 +I S + 1.171208966 1.000000000 +I S + 0.321158758 1.000000000 +I S + 0.123879194 1.000000000 +I S + 0.041293065 1.000000000 +I P + 197.300305470 0.000739512 + 20.061411349 0.066168450 + 9.763146048 -0.285546623 +I P + 12.984316904 -0.049096186 + 3.619950301 0.389144325 + 2.023227309 0.656108173 + 1.036749056 0.318035516 +I P + 0.459378160 1.000000000 +I P + 0.191165329 1.000000000 +I P + 0.074878813 1.000000000 +I P + 0.024959604 1.000000000 +I D + 119.126717450 0.000825960 + 33.404240134 0.006837768 + 17.805918203 -0.010308159 + 4.899051035 0.226704577 + 2.451675311 0.441801139 + 1.182069343 0.367754722 +I D + 0.529231101 1.000000000 +I D + 0.170000000 1.000000000 +I F + 0.441418080 1.000000000 +I F + 2.180000000 1.000000000 +#BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f] +Xe S + 6420.248165600 0.000250922 + 983.545306640 0.001625195 + 219.438813640 0.004603711 + 23.012587807 -0.146987072 + 18.048324490 0.575248703 +Xe S + 11.752550163 0.660384202 + 6.239091720 0.384705247 +Xe S + 2.625721132 1.000000000 +Xe S + 1.290504294 1.000000000 +Xe S + 0.362041851 1.000000000 +Xe S + 0.140698881 1.000000000 +Xe S + 0.046899627 1.000000000 +Xe P + 193.814325450 0.000953948 + 21.725228086 0.057393353 + 9.889160564 -0.279742666 +Xe P + 13.960683826 -0.050950158 + 4.092894710 0.366692118 + 2.254681546 0.726194569 + 1.154659618 0.355558717 +Xe P + 0.523219231 1.000000000 +Xe P + 0.219455698 1.000000000 +Xe P + 0.086158997 1.000000000 +Xe P + 0.028719666 1.000000000 +Xe D + 135.603000380 0.000818735 + 38.727062692 0.006089765 + 15.377328089 -0.009278299 + 5.260253769 0.228907856 + 2.659062742 0.444344071 + 1.293820512 0.360294830 +Xe D + 0.580508301 1.000000000 +Xe D + 0.180000000 1.000000000 +Xe F + 0.496527930 1.000000000 +Xe F + 2.500000000 1.000000000 +#BASIS SET: (8s,7p,3d) -> [6s,4p,3d] +Cs S + 5.877811344 0.128599950 + 4.363153829 -0.346325697 + 1.804847516 0.699306371 +Cs S + 0.374852371 1.000000000 +Cs S + 0.163848588 1.000000000 +Cs S + 0.027230462 1.000000000 +Cs S + 0.011991533 1.000000000 +Cs S + 0.003997178 1.000000000 +Cs P + 4.275185615 0.045723074 + 1.965666336 -0.250199620 + 0.476891952 0.556608501 + 0.215297496 0.582185534 +Cs P + 0.091450850 1.000000000 +Cs P + 0.017592078 1.000000000 +Cs P + 0.005864026 1.000000000 +Cs D + 0.279414715 1.000000000 +Cs D + 0.062419810 1.000000000 +Cs D + 0.015987870 1.000000000 +#BASIS SET: (8s,8p,5d,1f) -> [7s,5p,3d,1f] +Ba S + 6.000000000 -0.565871748 + 4.982208223 0.975147685 +Ba S + 2.145194391 1.000000000 +Ba S + 0.414861741 1.000000000 +Ba S + 0.192147570 1.000000000 +Ba S + 0.048465890 1.000000000 +Ba S + 0.020138299 1.000000000 +Ba S + 0.006712766 1.000000000 +Ba P + 5.500000000 -0.445863130 + 4.901793834 0.677554798 + 2.614268506 -0.460105550 + 0.479033950 0.687496080 +Ba P + 0.194151387 1.000000000 +Ba P + 0.034917622 1.000000000 +Ba P + 0.016320066 1.000000000 +Ba P + 0.005440022 1.000000000 +Ba D + 0.966315000 -0.908938000 + 0.893828000 0.947240000 + 0.273195000 0.322057000 +Ba D + 0.103891000 1.000000000 +Ba D + 0.035578000 1.000000000 +Ba F + 0.657600000 1.000000000 +#BASIS SET: (8s,8p,5d,1f) -> [7s,5p,3d,1f] +La S + 5.087399000 -0.441749525 + 4.270978000 0.858124668 +La S + 2.182365605 1.000000000 +La S + 0.489665338 1.000000000 +La S + 0.233016753 1.000000000 +La S + 0.055719523 1.000000000 +La S + 0.022854709 1.000000000 +La S + 0.007618236 1.000000000 +La P + 6.000000000 -0.011397961 + 3.680819162 0.146750385 + 2.326546208 -0.355818192 + 0.643426296 0.458349552 +La P + 0.335842820 1.000000000 +La P + 0.165190519 1.000000000 +La P + 0.035400000 1.000000000 +La P + 0.011800000 1.000000000 +La D + 1.267528802 -0.175692740 + 0.893953403 0.251399229 + 0.330957673 0.446032671 +La D + 0.134613775 1.000000000 +La D + 0.051441630 1.000000000 +La F + 0.256830000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,1g) -> [11s,8p,5d,4f,1g] +Ce S +66920.681000000 0.000005000 + 7142.419000000 0.000062000 + 1149.227900000 0.000408000 + 626.047400000 0.000080000 + 137.281300000 0.003559000 +Ce S + 36.643400000 1.000000000 +Ce S + 25.974200000 1.000000000 +Ce S + 11.885900000 1.000000000 +Ce S + 3.028400000 1.000000000 +Ce S + 1.566400000 1.000000000 +Ce S + 0.593700000 1.000000000 +Ce S + 0.263000000 1.000000000 +Ce S + 0.049000000 1.000000000 +Ce S + 0.020700000 1.000000000 +Ce S + 0.006900000 1.000000000 +Ce P + 1540.614201200 -0.000026957 + 327.036205010 -0.000284723 + 109.603501540 -0.000323448 + 21.538843756 -0.070680313 + 13.193872708 0.248040390 + 3.026944331 -0.258594250 +Ce P + 6.436946386 -0.108095010 + 3.879839818 -0.238033190 + 1.904821817 -0.197360290 +Ce P + 1.344002723 1.000000000 +Ce P + 0.751709891 1.000000000 +Ce P + 0.335820286 1.000000000 +Ce P + 0.136794556 1.000000000 +Ce P + 0.034898393 1.000000000 +Ce P + 0.011632798 1.000000000 +Ce D + 367.715700000 0.000120000 + 109.879800000 0.000991000 + 36.021100000 0.007778000 + 14.763700000 -0.062958000 + 7.328100000 0.180342000 + 3.944100000 0.432529000 +Ce D + 2.020200000 1.000000000 +Ce D + 0.964900000 1.000000000 +Ce D + 0.327300000 1.000000000 +Ce D + 0.103200000 1.000000000 +Ce F + 123.482100000 0.001566000 + 43.988100000 0.018101000 + 19.451800000 0.076157000 + 8.601300000 0.192683000 + 3.804900000 0.324332000 +Ce F + 1.617600000 1.000000000 +Ce F + 0.636400000 1.000000000 +Ce F + 0.216400000 1.000000000 +Ce G + 0.371100000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,1g) -> [11s,8p,5d,4f,1g] +Pr S +66920.681000000 0.000008000 +10906.625000000 0.000050000 + 2635.414700000 0.000243000 + 713.905100000 0.000876000 + 140.013900000 0.004176000 +Pr S + 38.128000000 1.000000000 +Pr S + 26.985500000 1.000000000 +Pr S + 12.495900000 1.000000000 +Pr S + 3.187800000 1.000000000 +Pr S + 1.645100000 1.000000000 +Pr S + 0.618500000 1.000000000 +Pr S + 0.273100000 1.000000000 +Pr S + 0.050600000 1.000000000 +Pr S + 0.021200000 1.000000000 +Pr S + 0.007066667 1.000000000 +Pr P + 1542.427753000 -0.000039139 + 334.969076230 -0.000390552 + 109.623432400 -0.000894065 + 22.183078862 -0.070604727 + 13.658163200 0.247475886 + 3.033195371 -0.257762599 +Pr P + 6.604743388 -0.108340934 + 3.969554971 -0.240274659 + 1.887607541 -0.197180698 +Pr P + 1.157404201 1.000000000 +Pr P + 0.707036623 1.000000000 +Pr P + 0.323764827 1.000000000 +Pr P + 0.132702885 1.000000000 +Pr P + 0.035682474 1.000000000 +Pr P + 0.011894158 1.000000000 +Pr D + 355.961500000 0.000193000 + 107.141400000 0.001545000 + 37.556200000 0.009004000 + 15.085900000 -0.047296000 + 7.383200000 0.202337000 + 3.979500000 0.435374000 +Pr D + 2.046900000 1.000000000 +Pr D + 0.979400000 1.000000000 +Pr D + 0.329600000 1.000000000 +Pr D + 0.102600000 1.000000000 +Pr F + 124.508300000 0.001885000 + 44.583700000 0.020949000 + 19.873100000 0.085208000 + 8.910200000 0.205312000 + 3.997700000 0.333403000 +Pr F + 1.728500000 1.000000000 +Pr F + 0.693600000 1.000000000 +Pr F + 0.241800000 1.000000000 +Pr G + 0.409500000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,1g) -> [11s,8p,5d,4f,1g] +Nd S +67945.590000000 0.000015000 + 9404.408300000 0.000125000 + 2084.317700000 0.000610000 + 586.989500000 0.001773000 + 142.940600000 0.005392000 +Nd S + 39.672200000 1.000000000 +Nd S + 28.087800000 1.000000000 +Nd S + 13.056900000 1.000000000 +Nd S + 3.351400000 1.000000000 +Nd S + 1.724700000 1.000000000 +Nd S + 0.642700000 1.000000000 +Nd S + 0.282800000 1.000000000 +Nd S + 0.051900000 1.000000000 +Nd S + 0.021700000 1.000000000 +Nd S + 0.007233333 1.000000000 +Nd P + 1541.915297800 -0.000071997 + 335.402890490 -0.000586317 + 106.742033220 -0.001700991 + 22.896710196 -0.072558323 + 14.200399316 0.246957030 + 3.086739442 -0.259215150 +Nd P + 6.710359634 -0.108813310 + 4.155036767 -0.240766540 + 1.992922250 -0.190496090 +Nd P + 1.187497872 1.000000000 +Nd P + 0.652593397 1.000000000 +Nd P + 0.293622981 1.000000000 +Nd P + 0.117476924 1.000000000 +Nd P + 0.032216083 1.000000000 +Nd P + 0.010738694 1.000000000 +Nd D + 350.961200000 0.000282000 + 105.962100000 0.002222000 + 38.470400000 0.011016000 + 15.482600000 -0.031804000 + 7.426000000 0.223994000 + 3.999600000 0.436874000 +Nd D + 2.064200000 1.000000000 +Nd D + 0.989800000 1.000000000 +Nd D + 0.337000000 1.000000000 +Nd D + 0.105100000 1.000000000 +Nd F + 126.084500000 0.002172000 + 45.167900000 0.023585000 + 20.170000000 0.094142000 + 9.099900000 0.217456000 + 4.108500000 0.339612000 +Nd F + 1.791400000 1.000000000 +Nd F + 0.725800000 1.000000000 +Nd F + 0.256200000 1.000000000 +Nd G + 0.431200000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,1g) -> [11s,8p,5d,4f,1g] +Pm S +69642.715000000 0.000029000 +10512.976000000 0.000217000 + 2302.557800000 0.001136000 + 604.176200000 0.003688000 + 155.762300000 0.007763000 +Pm S + 43.085200000 1.000000000 +Pm S + 27.874400000 1.000000000 +Pm S + 13.739500000 1.000000000 +Pm S + 3.486900000 1.000000000 +Pm S + 1.786000000 1.000000000 +Pm S + 0.665900000 1.000000000 +Pm S + 0.291900000 1.000000000 +Pm S + 0.053000000 1.000000000 +Pm S + 0.022100000 1.000000000 +Pm S + 0.007366667 1.000000000 +Pm P + 1541.876396500 -0.000097814 + 336.040089620 -0.000780602 + 106.566230430 -0.002306938 + 23.811447991 -0.074414778 + 14.908551039 0.244963950 + 3.174916471 -0.263478890 +Pm P + 6.823790513 -0.108902620 + 4.230793083 -0.237185790 + 1.861962996 -0.192817280 +Pm P + 0.977603782 1.000000000 +Pm P + 0.481312993 1.000000000 +Pm P + 0.226826336 1.000000000 +Pm P + 0.083616939 1.000000000 +Pm P + 0.029345375 1.000000000 +Pm P + 0.009781792 1.000000000 +Pm D + 341.806000000 0.000435000 + 102.941800000 0.003420000 + 38.223400000 0.014991000 + 16.124600000 -0.011413000 + 7.424300000 0.242763000 + 4.017700000 0.431309000 +Pm D + 2.088400000 1.000000000 +Pm D + 1.004100000 1.000000000 +Pm D + 0.343700000 1.000000000 +Pm D + 0.107200000 1.000000000 +Pm F + 126.651600000 0.002610000 + 45.667200000 0.027331000 + 20.494900000 0.102934000 + 9.310300000 0.227274000 + 4.235100000 0.343131000 +Pm F + 1.860400000 1.000000000 +Pm F + 0.758500000 1.000000000 +Pm F + 0.269200000 1.000000000 +Pm G + 0.451900000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,1g) -> [11s,8p,5d,4f,1g] +Sm S +70078.171000000 0.000097000 +10598.384000000 0.000730000 + 2413.866000000 0.003523000 + 677.403100000 0.010873000 + 208.507300000 0.017824000 +Sm S + 39.366300000 1.000000000 +Sm S + 27.987500000 1.000000000 +Sm S + 14.342600000 1.000000000 +Sm S + 3.612800000 1.000000000 +Sm S + 1.845200000 1.000000000 +Sm S + 0.687500000 1.000000000 +Sm S + 0.300100000 1.000000000 +Sm S + 0.053900000 1.000000000 +Sm S + 0.022400000 1.000000000 +Sm S + 0.007466667 1.000000000 +Sm P + 1545.817295100 -0.000140938 + 358.330975270 -0.001049758 + 105.410950060 -0.003804701 + 24.323692819 -0.075758385 + 15.330016786 0.244715630 + 3.277703029 -0.259778210 +Sm P + 7.387134502 -0.109779150 + 4.382434651 -0.243114730 + 1.920435260 -0.186527450 +Sm P + 1.052115283 1.000000000 +Sm P + 0.505323200 1.000000000 +Sm P + 0.227452196 1.000000000 +Sm P + 0.076702409 1.000000000 +Sm P + 0.027281849 1.000000000 +Sm P + 0.009093950 1.000000000 +Sm D + 398.015400000 0.000433000 + 115.546600000 0.003852000 + 41.893700000 0.017324000 + 20.774300000 0.005743000 + 7.530400000 0.259983000 + 4.045400000 0.431478000 +Sm D + 2.101200000 1.000000000 +Sm D + 1.010500000 1.000000000 +Sm D + 0.347500000 1.000000000 +Sm D + 0.108300000 1.000000000 +Sm F + 127.186300000 0.003050000 + 45.939600000 0.031145000 + 20.623400000 0.113624000 + 9.385500000 0.240128000 + 4.279000000 0.347652000 +Sm F + 1.888300000 1.000000000 +Sm F + 0.774800000 1.000000000 +Sm F + 0.277600000 1.000000000 +Sm G + 0.463800000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,1g) -> [11s,8p,5d,4f,1g] +Eu S +70059.420000000 0.000097000 +10776.235000000 0.000707000 + 2482.490100000 0.003362000 + 702.152600000 0.010206000 + 216.792600000 0.016597000 +Eu S + 41.495000000 1.000000000 +Eu S + 29.496900000 1.000000000 +Eu S + 15.030900000 1.000000000 +Eu S + 3.777200000 1.000000000 +Eu S + 1.921900000 1.000000000 +Eu S + 0.713100000 1.000000000 +Eu S + 0.309700000 1.000000000 +Eu S + 0.054900000 1.000000000 +Eu S + 0.022700000 1.000000000 +Eu S + 0.007566667 1.000000000 +Eu P + 1545.478896900 -0.000214777 + 348.797622130 -0.001680310 + 105.529435290 -0.005734885 + 25.617997454 -0.075899903 + 15.784430330 0.244683270 + 3.385287124 -0.263079230 +Eu P + 7.494030111 -0.109834160 + 4.543809397 -0.243117060 + 2.014474222 -0.186134060 +Eu P + 1.108388652 1.000000000 +Eu P + 0.511426489 1.000000000 +Eu P + 0.225614153 1.000000000 +Eu P + 0.076000181 1.000000000 +Eu P + 0.027117030 1.000000000 +Eu P + 0.009039010 1.000000000 +Eu D + 389.084100000 0.000534000 + 117.760200000 0.004258000 + 44.986900000 0.017160000 + 22.859900000 0.012427000 + 7.833100000 0.270416000 + 4.113400000 0.445272000 +Eu D + 2.099900000 1.000000000 +Eu D + 1.004300000 1.000000000 +Eu D + 0.342200000 1.000000000 +Eu D + 0.105100000 1.000000000 +Eu F + 128.234100000 0.003424000 + 46.268500000 0.034313000 + 20.736600000 0.123194000 + 9.447900000 0.251824000 + 4.314900000 0.351292000 +Eu F + 1.912100000 1.000000000 +Eu F + 0.789700000 1.000000000 +Eu F + 0.285900000 1.000000000 +Eu G + 0.475200000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,1g) -> [11s,8p,5d,4f,1g] +Gd S +70672.982000000 0.000135000 +10580.420000000 0.001006000 + 2467.219600000 0.004605000 + 710.305500000 0.013577000 + 223.693400000 0.020915000 +Gd S + 42.884500000 1.000000000 +Gd S + 30.595200000 1.000000000 +Gd S + 15.792300000 1.000000000 +Gd S + 3.959800000 1.000000000 +Gd S + 2.007700000 1.000000000 +Gd S + 0.749400000 1.000000000 +Gd S + 0.324100000 1.000000000 +Gd S + 0.057800000 1.000000000 +Gd S + 0.023700000 1.000000000 +Gd S + 0.007900000 1.000000000 +Gd P + 1547.517682800 -0.000274844 + 341.043553630 -0.002202752 + 100.448088110 -0.007499333 + 25.638724200 -0.075632912 + 15.897630316 0.244489290 + 3.564330865 -0.264001630 +Gd P + 8.379335290 -0.110168490 + 4.756746502 -0.243102560 + 2.115543770 -0.185897560 +Gd P + 1.237824247 1.000000000 +Gd P + 0.578749864 1.000000000 +Gd P + 0.252957152 1.000000000 +Gd P + 0.078345762 1.000000000 +Gd P + 0.028325755 1.000000000 +Gd P + 0.009441918 1.000000000 +Gd D + 406.099400000 0.000655000 + 122.420500000 0.005341000 + 46.367900000 0.022180000 + 20.728900000 0.029630000 + 7.977300000 0.288270000 + 4.117500000 0.449678000 +Gd D + 2.078300000 1.000000000 +Gd D + 0.988800000 1.000000000 +Gd D + 0.338900000 1.000000000 +Gd D + 0.103700000 1.000000000 +Gd F + 128.705200000 0.003970000 + 46.564700000 0.038735000 + 20.888200000 0.133958000 + 9.523300000 0.262835000 + 4.347600000 0.353911000 +Gd F + 1.924100000 1.000000000 +Gd F + 0.792600000 1.000000000 +Gd F + 0.285500000 1.000000000 +Gd G + 0.475700000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,1g) -> [11s,8p,5d,4f,1g] +Tb S +72672.982000000 0.000145000 +10989.467000000 0.001081000 + 2527.117500000 0.005061000 + 721.010200000 0.014727000 + 226.918200000 0.022029000 +Tb S + 46.084600000 1.000000000 +Tb S + 30.515700000 1.000000000 +Tb S + 15.763200000 1.000000000 +Tb S + 4.039400000 1.000000000 +Tb S + 2.066000000 1.000000000 +Tb S + 0.749600000 1.000000000 +Tb S + 0.323900000 1.000000000 +Tb S + 0.056100000 1.000000000 +Tb S + 0.023100000 1.000000000 +Tb S + 0.007700000 1.000000000 +Tb P + 1496.740637500 -0.000352522 + 336.672248580 -0.002780294 + 95.107797436 -0.009727200 + 26.173983351 -0.075975214 + 16.574198794 0.244383750 + 3.758977643 -0.263799190 +Tb P + 8.986056749 -0.111957060 + 4.958748516 -0.242193650 + 2.085016885 -0.185697410 +Tb P + 1.311879654 1.000000000 +Tb P + 0.600938291 1.000000000 +Tb P + 0.262723699 1.000000000 +Tb P + 0.079998395 1.000000000 +Tb P + 0.029116324 1.000000000 +Tb P + 0.009705441 1.000000000 +Tb D + 410.830700000 0.000849000 + 123.835500000 0.006937000 + 47.013100000 0.028533000 + 20.298900000 0.050342000 + 8.013800000 0.301633000 + 4.085500000 0.448178000 +Tb D + 2.051600000 1.000000000 +Tb D + 0.983800000 1.000000000 +Tb D + 0.342000000 1.000000000 +Tb D + 0.105800000 1.000000000 +Tb F + 128.966600000 0.004588000 + 46.786100000 0.043563000 + 21.002100000 0.144880000 + 9.577300000 0.272430000 + 4.371600000 0.353652000 +Tb F + 1.934300000 1.000000000 +Tb F + 0.796000000 1.000000000 +Tb F + 0.286600000 1.000000000 +Tb G + 0.477600000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,1g) -> [11s,8p,5d,4f,1g] +Dy S +78529.743000000 0.000138000 +11854.699000000 0.001033000 + 2719.980700000 0.004861000 + 772.403600000 0.014340000 + 242.032000000 0.021620000 +Dy S + 48.356200000 1.000000000 +Dy S + 31.880600000 1.000000000 +Dy S + 16.860900000 1.000000000 +Dy S + 4.215500000 1.000000000 +Dy S + 2.128700000 1.000000000 +Dy S + 0.788900000 1.000000000 +Dy S + 0.338300000 1.000000000 +Dy S + 0.058100000 1.000000000 +Dy S + 0.023800000 1.000000000 +Dy S + 0.007933333 1.000000000 +Dy P + 1358.795571200 -0.000541243 + 314.300769740 -0.003819960 + 96.833600236 -0.011659520 + 26.794921343 -0.071362167 + 16.402756832 0.241609940 + 3.781459695 -0.269278630 +Dy P + 11.024274121 -0.117763040 + 5.416392595 -0.244219500 + 2.067731144 -0.179478910 +Dy P + 1.550887609 1.000000000 +Dy P + 0.700087007 1.000000000 +Dy P + 0.300010638 1.000000000 +Dy P + 0.093510529 1.000000000 +Dy P + 0.032387495 1.000000000 +Dy P + 0.010795832 1.000000000 +Dy D + 409.803200000 0.001046000 + 123.710400000 0.008448000 + 47.097600000 0.033945000 + 20.120200000 0.063313000 + 8.157100000 0.310542000 + 4.147400000 0.443276000 +Dy D + 2.082500000 1.000000000 +Dy D + 0.999800000 1.000000000 +Dy D + 0.320200000 1.000000000 +Dy D + 0.091300000 1.000000000 +Dy F + 129.627400000 0.005252000 + 47.172700000 0.048490000 + 21.158600000 0.154752000 + 9.638100000 0.281170000 + 4.395300000 0.353828000 +Dy F + 1.942600000 1.000000000 +Dy F + 0.798000000 1.000000000 +Dy F + 0.286600000 1.000000000 +Dy G + 0.478200000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,1g) -> [11s,8p,5d,4f,1g] +Ho S +86373.955000000 0.000078000 +13014.200000000 0.000588000 + 2974.241700000 0.002801000 + 840.771000000 0.008364000 + 258.122300000 0.013419000 +Ho S + 49.764800000 1.000000000 +Ho S + 35.546300000 1.000000000 +Ho S + 18.129000000 1.000000000 +Ho S + 4.445600000 1.000000000 +Ho S + 2.217000000 1.000000000 +Ho S + 0.832900000 1.000000000 +Ho S + 0.354400000 1.000000000 +Ho S + 0.059700000 1.000000000 +Ho S + 0.024400000 1.000000000 +Ho S + 0.008133333 1.000000000 +Ho P + 1332.986308200 -0.000698868 + 314.406879310 -0.004744342 + 97.911719435 -0.014164711 + 27.909961603 -0.067658927 + 16.545097311 0.239089171 + 3.933156811 -0.284194529 +Ho P + 11.734112679 -0.129035895 + 5.725958674 -0.228750085 + 2.147425153 -0.177241517 +Ho P + 1.983613463 1.000000000 +Ho P + 0.845992639 1.000000000 +Ho P + 0.359046628 1.000000000 +Ho P + 0.127805821 1.000000000 +Ho P + 0.038623979 1.000000000 +Ho P + 0.012874660 1.000000000 +Ho D + 454.440400000 0.001065000 + 137.412300000 0.008754000 + 52.693600000 0.035896000 + 22.603700000 0.076848000 + 8.780800000 0.292273000 + 4.375200000 0.457092000 +Ho D + 2.102200000 1.000000000 +Ho D + 0.907300000 1.000000000 +Ho D + 0.317200000 1.000000000 +Ho D + 0.097500000 1.000000000 +Ho F + 136.467800000 0.005230000 + 49.569200000 0.048449000 + 22.247100000 0.156208000 + 10.135900000 0.282384000 + 4.618600000 0.353881000 +Ho F + 2.037500000 1.000000000 +Ho F + 0.834300000 1.000000000 +Ho F + 0.297900000 1.000000000 +Ho G + 0.498500000 1.000000000 +#BASIS SET: (15s,16p,10d,8f,1g) -> [11s,9p,5d,4f,1g] +Er S +89904.835000000 0.000063000 +13532.874000000 0.000473000 + 3087.304200000 0.002254000 + 870.187600000 0.006706000 + 263.426200000 0.010882000 +Er S + 52.414100000 1.000000000 +Er S + 37.438700000 1.000000000 +Er S + 18.930000000 1.000000000 +Er S + 4.629300000 1.000000000 +Er S + 2.302800000 1.000000000 +Er S + 0.864600000 1.000000000 +Er S + 0.366100000 1.000000000 +Er S + 0.060500000 1.000000000 +Er S + 0.024700000 1.000000000 +Er S + 0.008233333 1.000000000 +Er P + 1313.719200000 -0.000850857 + 317.626340000 -0.005633212 + 100.720620000 -0.015928060 + 31.085412000 -0.056267936 + 16.701242000 0.234055790 + 4.454461100 -0.308219090 +Er P + 11.957197000 -0.146063000 + 6.112867800 -0.213619970 + 2.370903900 -0.177250880 +Er P + 2.640753600 1.000000000 +Er P + 1.037036400 1.000000000 +Er P + 0.444692240 1.000000000 +Er P + 0.174064370 1.000000000 +Er P + 0.068583627 1.000000000 +Er P + 0.026118405 1.000000000 +Er P + 0.008706135 1.000000000 +Er D + 456.000800000 0.001418000 + 138.152300000 0.011586000 + 53.204400000 0.046849000 + 22.681500000 0.104083000 + 8.997100000 0.288434000 + 4.429800000 0.449833000 +Er D + 2.115400000 1.000000000 +Er D + 0.909200000 1.000000000 +Er D + 0.311000000 1.000000000 +Er D + 0.093300000 1.000000000 +Er F + 137.957500000 0.005218000 + 49.673200000 0.048047000 + 22.275400000 0.163634000 + 10.212300000 0.289483000 + 4.658900000 0.353742000 +Er F + 2.055100000 1.000000000 +Er F + 0.840600000 1.000000000 +Er F + 0.299600000 1.000000000 +Er G + 0.501800000 1.000000000 +#BASIS SET: (15s,16p,10d,8f,1g) -> [11s,9p,5d,4f,1g] +Tm S +91965.741000000 0.000056000 +13821.718000000 0.000420000 + 3143.939300000 0.002010000 + 882.034800000 0.005931000 + 261.838200000 0.009671000 +Tm S + 55.310800000 1.000000000 +Tm S + 39.507700000 1.000000000 +Tm S + 19.625100000 1.000000000 +Tm S + 4.819500000 1.000000000 +Tm S + 2.395400000 1.000000000 +Tm S + 0.892600000 1.000000000 +Tm S + 0.376500000 1.000000000 +Tm S + 0.061500000 1.000000000 +Tm S + 0.025000000 1.000000000 +Tm S + 0.008333333 1.000000000 +Tm P + 1416.211600000 -0.000955914 + 364.667740000 -0.005585257 + 124.321620000 -0.016181718 + 42.452195000 -0.036559868 + 14.730545000 0.237129420 + 5.448124500 -0.305723410 +Tm P + 11.991772000 -0.152516730 + 9.869823600 -0.203115560 + 2.005392900 -0.196218360 +Tm P + 3.569449400 1.000000000 +Tm P + 1.337966900 1.000000000 +Tm P + 0.579294080 1.000000000 +Tm P + 0.236961100 1.000000000 +Tm P + 0.076512597 1.000000000 +Tm P + 0.028346700 1.000000000 +Tm P + 0.009448900 1.000000000 +Tm D + 462.756300000 0.001590000 + 140.268800000 0.012892000 + 54.038900000 0.051416000 + 22.993700000 0.112703000 + 9.174400000 0.294791000 + 4.498500000 0.446368000 +Tm D + 2.143400000 1.000000000 +Tm D + 0.919500000 1.000000000 +Tm D + 0.313100000 1.000000000 +Tm D + 0.093400000 1.000000000 +Tm F + 139.459200000 0.005980000 + 50.468800000 0.053736000 + 22.646900000 0.172387000 + 10.346700000 0.295552000 + 4.713600000 0.352438000 +Tm F + 2.077300000 1.000000000 +Tm F + 0.849000000 1.000000000 +Tm F + 0.302300000 1.000000000 +Tm G + 0.506600000 1.000000000 +#BASIS SET: (15s,16p,10d,8f,1g) -> [11s,9p,5d,4f,1g] +Yb S +91972.903000000 0.000051000 +13787.371000000 0.000386000 + 3123.613500000 0.001844000 + 871.475400000 0.005356000 + 250.463000000 0.008859000 +Yb S + 58.282700000 1.000000000 +Yb S + 41.630500000 1.000000000 +Yb S + 20.216400000 1.000000000 +Yb S + 4.997200000 1.000000000 +Yb S + 2.482200000 1.000000000 +Yb S + 0.917900000 1.000000000 +Yb S + 0.385300000 1.000000000 +Yb S + 0.061400000 1.000000000 +Yb S + 0.025000000 1.000000000 +Yb S + 0.008333333 1.000000000 +Yb P + 1497.556700000 -0.001018293 + 375.041010000 -0.006091940 + 128.697270000 -0.017077693 + 45.270759000 -0.035655508 + 14.906971000 0.237322260 + 5.645085800 -0.305596890 +Yb P + 12.274108000 -0.152521410 + 10.695631000 -0.202434920 + 2.035978200 -0.196210460 +Yb P + 3.675210600 1.000000000 +Yb P + 1.329696100 1.000000000 +Yb P + 0.553389660 1.000000000 +Yb P + 0.223823500 1.000000000 +Yb P + 0.068350468 1.000000000 +Yb P + 0.025355671 1.000000000 +Yb P + 0.008451890 1.000000000 +Yb D + 469.760600000 0.001984000 + 142.612800000 0.016013000 + 55.126700000 0.063153000 + 23.441500000 0.137800000 + 9.495100000 0.285498000 + 4.579200000 0.438309000 +Yb D + 2.164600000 1.000000000 +Yb D + 0.923800000 1.000000000 +Yb D + 0.310700000 1.000000000 +Yb D + 0.091400000 1.000000000 +Yb F + 142.029300000 0.005957000 + 51.086200000 0.053180000 + 22.874100000 0.178076000 + 10.502500000 0.300600000 + 4.787200000 0.350342000 +Yb F + 2.108800000 1.000000000 +Yb F + 0.860900000 1.000000000 +Yb F + 0.306000000 1.000000000 +Yb G + 0.513300000 1.000000000 +#BASIS SET: (15s,16p,10d,8f,1g) -> [11s,9p,5d,4f,1g] +Lu S +95169.767000000 0.000022000 +15488.403000000 0.000145000 + 3776.233500000 0.000651000 + 1079.050100000 0.002038000 + 268.953800000 0.005127000 +Lu S + 63.467900000 1.000000000 +Lu S + 45.133200000 1.000000000 +Lu S + 21.456800000 1.000000000 +Lu S + 5.348300000 1.000000000 +Lu S + 2.677800000 1.000000000 +Lu S + 1.028700000 1.000000000 +Lu S + 0.440800000 1.000000000 +Lu S + 0.079100000 1.000000000 +Lu S + 0.031300000 1.000000000 +Lu S + 0.010433333 1.000000000 +Lu P + 1500.531731300 -0.001019257 + 382.397489370 -0.005947621 + 132.999696280 -0.016265161 + 46.110032419 -0.035623846 + 15.583529011 0.237091711 + 5.785667702 -0.306709778 +Lu P + 12.333733920 -0.153130311 + 11.080331415 -0.203006649 + 2.034174723 -0.194583613 +Lu P + 3.782336101 1.000000000 +Lu P + 1.368259225 1.000000000 +Lu P + 0.572882056 1.000000000 +Lu P + 0.227931651 1.000000000 +Lu P + 0.081403918 1.000000000 +Lu P + 0.029091072 1.000000000 +Lu P + 0.009697024 1.000000000 +Lu D + 484.527500000 0.002286000 + 146.665500000 0.018629000 + 56.377900000 0.074088000 + 23.671100000 0.161554000 + 9.440100000 0.308091000 + 4.371200000 0.448334000 +Lu D + 1.958000000 1.000000000 +Lu D + 0.727200000 1.000000000 +Lu D + 0.246000000 1.000000000 +Lu D + 0.074400000 1.000000000 +Lu F + 175.155900000 0.004102000 + 62.890900000 0.039086000 + 28.362400000 0.147044000 + 13.247800000 0.271092000 + 6.144000000 0.345665000 +Lu F + 2.762300000 1.000000000 +Lu F + 1.157400000 1.000000000 +Lu F + 0.424400000 1.000000000 +Lu G + 0.700900000 1.000000000 +#BASIS SET: (10s,8p,5d,1f) -> [7s,5p,3d,1f] +Hf S + 24.000000000 0.193694486 + 16.000000000 -3.506463078 + 14.400000000 4.308258100 + 10.304504667 -0.910458097 +Hf S + 3.842651082 1.000000000 +Hf S + 0.932960290 1.000000000 +Hf S + 0.426153209 1.000000000 +Hf S + 0.093366560 1.000000000 +Hf S + 0.035532895 1.000000000 +Hf S + 0.011844298 1.000000000 +Hf P + 17.000000000 -0.030316492 + 11.738072097 0.101392797 + 4.920396716 -0.282279247 + 1.125172614 0.520320085 +Hf P + 0.542201141 1.000000000 +Hf P + 0.256594479 1.000000000 +Hf P + 0.065000000 1.000000000 +Hf P + 0.021666667 1.000000000 +Hf D + 3.982062323 -0.042446024 + 1.307798777 0.184092326 + 0.532723103 0.414844235 +Hf D + 0.205649545 1.000000000 +Hf D + 0.073099859 1.000000000 +Hf F + 0.315470000 1.000000000 +#BASIS SET: (10s,8p,5d,1f) -> [7s,5p,3d,1f] +Ta S + 24.473650944 0.205903225 + 18.721372549 -0.746707955 + 11.500000000 3.407136390 + 10.350000000 -2.817548761 +Ta S + 3.843618009 1.000000000 +Ta S + 1.020226602 1.000000000 +Ta S + 0.467747819 1.000000000 +Ta S + 0.103231867 1.000000000 +Ta S + 0.038674461 1.000000000 +Ta S + 0.012891487 1.000000000 +Ta P + 17.000000000 -0.032577306 + 12.008186536 0.103362874 + 5.027876058 -0.285265217 + 1.193712418 0.517901412 +Ta P + 0.578897071 1.000000000 +Ta P + 0.272251988 1.000000000 +Ta P + 0.065000000 1.000000000 +Ta P + 0.021666667 1.000000000 +Ta D + 3.973879628 -0.052799311 + 1.452888481 0.185583195 + 0.610429085 0.429590716 +Ta D + 0.242162765 1.000000000 +Ta D + 0.087909318 1.000000000 +Ta F + 0.373860000 1.000000000 +#BASIS SET: (9s,8p,6d,1f) -> [7s,5p,3d,1f] +W S + 30.000000000 0.322464834 + 27.000000000 -0.466922572 + 13.078045684 0.426995638 +W S + 4.810044972 1.000000000 +W S + 0.984978043 1.000000000 +W S + 0.449104853 1.000000000 +W S + 0.114483529 1.000000000 +W S + 0.041720422 1.000000000 +W S + 0.013906807 1.000000000 +W P + 17.000000000 -0.037817768 + 12.431973432 0.109056738 + 5.158621766 -0.293999550 + 1.280145481 0.515607267 +W P + 0.628567909 1.000000000 +W P + 0.293804236 1.000000000 +W P + 0.065000000 1.000000000 +W P + 0.021666667 1.000000000 +W D + 7.406473732 0.086993963 + 5.902626860 -0.176675400 + 1.298475675 0.551456970 + 0.571535085 0.953135965 +W D + 0.238455266 1.000000000 +W D + 0.091144267 1.000000000 +W F + 0.431990000 1.000000000 +#BASIS SET: (9s,8p,6d,1f) -> [7s,5p,3d,1f] +Re S + 30.000000000 0.317807178 + 27.000000000 -0.464923213 + 13.078045684 0.457236413 +Re S + 5.035271286 1.000000000 +Re S + 1.048270644 1.000000000 +Re S + 0.477087734 1.000000000 +Re S + 0.122258573 1.000000000 +Re S + 0.044007401 1.000000000 +Re S + 0.014669134 1.000000000 +Re P + 18.000000000 -0.026890962 + 12.318606250 0.099711499 + 5.371923450 -0.292893981 + 1.350664675 0.514663014 +Re P + 0.662128168 1.000000000 +Re P + 0.310713852 1.000000000 +Re P + 0.070000000 1.000000000 +Re P + 0.023333333 1.000000000 +Re D + 7.735287767 0.083901799 + 6.094944361 -0.177222587 + 1.387110550 0.552382597 + 0.623240279 0.919801112 +Re D + 0.265173285 1.000000000 +Re D + 0.103210968 1.000000000 +Re F + 0.489890000 1.000000000 +#BASIS SET: (9s,8p,6d,1f) -> [7s,5p,3d,1f] +Os S + 30.000000000 0.322130048 + 27.000000000 -0.479229181 + 13.524730005 0.474659468 +Os S + 5.240288347 1.000000000 +Os S + 1.130666125 1.000000000 +Os S + 0.516899669 1.000000000 +Os S + 0.132229535 1.000000000 +Os S + 0.047220319 1.000000000 +Os S + 0.015740106 1.000000000 +Os P + 15.500000000 0.160164634 + 14.000000000 -0.232015204 + 5.545829042 0.297725873 + 1.413950221 -0.542532382 +Os P + 0.681366868 1.000000000 +Os P + 0.309114526 1.000000000 +Os P + 0.052000000 1.000000000 +Os P + 0.017333333 1.000000000 +Os D + 8.294505949 0.069648222 + 6.306039743 -0.164442296 + 1.489010911 0.551545410 + 0.673153906 0.884613703 +Os D + 0.285908052 1.000000000 +Os D + 0.110580121 1.000000000 +Os F + 0.550650000 1.000000000 +#BASIS SET: (9s,8p,6d,1f) -> [7s,5p,3d,1f] +Ir S + 30.000000000 0.307979032 + 27.000000000 -0.467263618 + 13.961973911 0.471610031 +Ir S + 5.395697780 1.000000000 +Ir S + 1.214912872 1.000000000 +Ir S + 0.558857438 1.000000000 +Ir S + 0.140979743 1.000000000 +Ir S + 0.050021925 1.000000000 +Ir S + 0.016673975 1.000000000 +Ir P + 15.902664143 -0.162907201 + 14.415830698 0.234832130 + 5.759760899 -0.303053372 + 1.500891311 0.555129821 +Ir P + 0.723480360 1.000000000 +Ir P + 0.327859803 1.000000000 +Ir P + 0.056000000 1.000000000 +Ir P + 0.018666667 1.000000000 +Ir D + 8.632169250 0.075000100 + 6.589819230 -0.173269652 + 1.580837966 0.550651969 + 0.718278349 0.852736414 +Ir D + 0.305718520 1.000000000 +Ir D + 0.118270719 1.000000000 +Ir F + 0.610080000 1.000000000 +#BASIS SET: (9s,8p,6d,1f) -> [7s,5p,3d,1f] +Pt S + 30.000000000 0.271482639 + 27.000000000 -0.422267588 + 14.408318564 0.443615820 +Pt S + 5.533578801 1.000000000 +Pt S + 1.298643822 1.000000000 +Pt S + 0.587593931 1.000000000 +Pt S + 0.138455873 1.000000000 +Pt S + 0.049204460 1.000000000 +Pt S + 0.016401487 1.000000000 +Pt P + 15.500000000 -0.156727186 + 14.000000000 0.238534130 + 6.116121234 -0.310413797 + 1.571558638 0.564735251 +Pt P + 0.751325108 1.000000000 +Pt P + 0.333064668 1.000000000 +Pt P + 0.057000000 1.000000000 +Pt P + 0.019000000 1.000000000 +Pt D + 8.320793761 0.062945799 + 7.420722652 -0.090271847 + 1.657041064 0.168125264 + 0.739435700 0.250454170 +Pt D + 0.305108560 1.000000000 +Pt D + 0.113504053 1.000000000 +Pt F + 0.668130000 1.000000000 +#BASIS SET: (9s,8p,6d,1f) -> [7s,5p,3d,1f] +Au S + 30.000000000 0.207492311 + 27.000000000 -0.332678934 + 14.746824331 0.383028180 +Au S + 5.601724894 1.000000000 +Au S + 1.387416244 1.000000000 +Au S + 0.629230320 1.000000000 +Au S + 0.140275176 1.000000000 +Au S + 0.049379414 1.000000000 +Au S + 0.016459805 1.000000000 +Au P + 15.500000000 0.150017119 + 14.000000000 -0.236098132 + 6.422736820 0.314588969 + 1.659560168 -0.572796704 +Au P + 0.794029140 1.000000000 +Au P + 0.351251554 1.000000000 +Au P + 0.045000000 1.000000000 +Au P + 0.015000000 1.000000000 +Au D + 9.552409866 0.040145560 + 7.269888694 -0.093690907 + 1.774649679 0.317462823 + 0.799605411 0.467951925 +Au D + 0.332522794 1.000000000 +Au D + 0.124451331 1.000000000 +Au F + 0.724820000 1.000000000 +#BASIS SET: (9s,9p,6d,1f) -> [7s,6p,3d,1f] +Hg S + 48.013786990 0.005800816 + 21.239875095 -0.173281652 + 15.876100879 0.364166850 +Hg S + 5.518053182 1.000000000 +Hg S + 1.509914548 1.000000000 +Hg S + 0.706834822 1.000000000 +Hg S + 0.162662656 1.000000000 +Hg S + 0.056960589 1.000000000 +Hg S + 0.018986863 1.000000000 +Hg P + 17.500000000 -0.086457187 + 15.252594855 0.153273182 + 6.440471517 -0.302749552 + 1.818015992 0.543612850 +Hg P + 0.900679818 1.000000000 +Hg P + 0.413045401 1.000000000 +Hg P + 0.118457027 1.000000000 +Hg P + 0.036087619 1.000000000 +Hg P + 0.012029206 1.000000000 +Hg D + 10.028197701 0.039922353 + 7.592066149 -0.094774231 + 1.914425612 0.311641575 + 0.886415521 0.455670784 +Hg D + 0.381542353 1.000000000 +Hg D + 0.148807401 1.000000000 +Hg F + 0.795690000 1.000000000 +#BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f] +Tl S + 729.650381450 0.000136728 + 46.665548707 0.006044344 + 20.970448726 -0.200220667 + 14.149588677 0.408016785 +Tl S + 20.730134285 -0.071861136 + 6.152763131 0.980575084 +Tl S + 1.575732448 1.000000000 +Tl S + 0.749801695 1.000000000 +Tl S + 0.195368162 1.000000000 +Tl S + 0.070878767 1.000000000 +Tl S + 0.023626256 1.000000000 +Tl P + 15.383852616 0.617179492 + 14.814929544 -0.728592352 + 6.726125366 0.404381954 +Tl P + 1.962618215 0.431576612 + 1.033185785 0.392304039 + 0.538374460 0.140074068 +Tl P + 0.244466117 1.000000000 +Tl P + 0.090785377 1.000000000 +Tl P + 0.033401321 1.000000000 +Tl P + 0.011133774 1.000000000 +Tl D + 57.606819928 0.000160548 + 9.736886667 0.024456562 + 6.925620168 -0.069914775 + 2.139623073 0.194962695 + 1.083618711 0.297316297 + 0.523562982 0.237287081 +Tl D + 0.238423094 1.000000000 +Tl D + 0.095000000 1.000000000 +Tl F + 0.284350000 1.000000000 +Tl F + 0.950000000 1.000000000 +#BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f] +Pb S + 591.611243700 0.000221265 + 46.757232559 0.005696196 + 20.746462696 -0.213740638 + 14.610796419 0.405026206 +Pb S + 20.222637612 -0.083541883 + 6.476732487 0.979108924 +Pb S + 1.660060093 1.000000000 +Pb S + 0.804316550 1.000000000 +Pb S + 0.226270390 1.000000000 +Pb S + 0.084014531 1.000000000 +Pb S + 0.028004844 1.000000000 +Pb P + 15.189102118 0.619523036 + 14.693144415 -0.724984971 + 6.870589005 0.376800080 +Pb P + 2.202142612 0.401962848 + 1.220912512 0.460581319 + 0.633675598 0.193676554 +Pb P + 0.282028371 1.000000000 +Pb P + 0.113333757 1.000000000 +Pb P + 0.043948707 1.000000000 +Pb P + 0.014649569 1.000000000 +Pb D + 61.315369628 0.000338708 + 12.372195840 0.013788684 + 6.925494498 -0.075979608 + 2.331953994 0.281137843 + 1.210873000 0.444745123 + 0.600904785 0.353268744 +Pb D + 0.281358698 1.000000000 +Pb D + 0.115000000 1.000000000 +Pb F + 0.289620000 1.000000000 +Pb F + 1.000000000 1.000000000 +#BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f] +Bi S + 716.414353100 0.000312543 + 83.806059047 0.001762477 + 21.116962853 -0.219109834 + 15.491448187 0.404112249 +Bi S + 23.239855029 -0.068255759 + 6.647425500 0.978880465 +Bi S + 1.761774401 1.000000000 +Bi S + 0.872528660 1.000000000 +Bi S + 0.256188960 1.000000000 +Bi S + 0.097073913 1.000000000 +Bi S + 0.032357971 1.000000000 +Bi P + 15.249644669 0.745603560 + 14.846176053 -0.855786373 + 7.063682678 0.401491596 +Bi P + 2.588125562 0.355427296 + 1.502020850 0.639769919 + 0.767327244 0.323327738 +Bi P + 0.327976490 1.000000000 +Bi P + 0.138203360 1.000000000 +Bi P + 0.055137331 1.000000000 +Bi P + 0.018379110 1.000000000 +Bi D + 66.404481948 0.000381029 + 13.858426961 0.010746152 + 7.065451900 -0.071947647 + 2.525214404 0.261959750 + 1.341958500 0.425947500 + 0.683409410 0.336803256 +Bi D + 0.329347554 1.000000000 +Bi D + 0.140000000 1.000000000 +Bi F + 0.312710000 1.000000000 +Bi F + 1.050000000 1.000000000 +#BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f] +Po S + 6744.821176500 0.000076892 + 744.418925320 0.000712848 + 131.040293090 0.002205758 + 19.662021030 -0.643647137 + 16.623025609 0.919971505 +Po S + 23.094002965 -0.070404410 + 6.970739838 0.978865401 +Po S + 1.849737759 1.000000000 +Po S + 0.930829993 1.000000000 +Po S + 0.286730265 1.000000000 +Po S + 0.109792122 1.000000000 +Po S + 0.036597374 1.000000000 +Po P + 253.990244970 0.000083876 + 9.871271875 0.245727105 + 7.448989350 -0.442977637 +Po P + 8.902739541 -0.137982504 + 5.741466747 0.263040053 + 1.989632982 0.662258462 + 0.947032108 0.395470519 +Po P + 0.370711363 1.000000000 +Po P + 0.155547061 1.000000000 +Po P + 0.061173721 1.000000000 +Po P + 0.020391240 1.000000000 +Po D + 67.943077046 0.000489191 + 14.914219894 0.010157121 + 7.297394831 -0.069943263 + 2.682678440 0.262447307 + 1.437414301 0.427023615 + 0.739037974 0.325024355 +Po D + 0.358381533 1.000000000 +Po D + 0.150000000 1.000000000 +Po F + 0.332750000 1.000000000 +Po F + 1.400000000 1.000000000 +#BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f] +At S + 3635.980935600 0.000125715 + 537.641298230 0.000759509 + 91.600030756 0.002579098 + 20.200005804 -0.547721877 + 16.893873824 0.784175078 +At S + 18.177216938 -0.130236270 + 7.231785208 0.964735667 +At S + 1.949619974 1.000000000 +At S + 0.992266952 1.000000000 +At S + 0.319571789 1.000000000 +At S + 0.123425398 1.000000000 +At S + 0.041141799 1.000000000 +At P + 216.815189280 0.000169753 + 10.592298115 0.226837558 + 7.459658543 -0.473368484 +At P + 8.948415647 -0.150129535 + 5.969459246 0.270481418 + 2.109908821 0.636712177 + 1.023637037 0.380574726 +At P + 0.421863566 1.000000000 +At P + 0.177571323 1.000000000 +At P + 0.069670887 1.000000000 +At P + 0.023223629 1.000000000 +At D + 70.619633393 0.000599740 + 16.212096478 0.009344595 + 7.360740148 -0.070748414 + 2.930905259 0.240373661 + 1.608541482 0.418413726 + 0.841941627 0.328326510 +At D + 0.413356780 1.000000000 +At D + 0.174000000 1.000000000 +At F + 0.374080000 1.000000000 +At F + 1.800000000 1.000000000 +#BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f] +Rn S + 5187.744246800 0.000160970 + 768.144912070 0.001050821 + 159.351820650 0.002737544 + 21.863432724 -0.550459049 + 18.388689978 0.783213739 +Rn S + 24.816226448 -0.082636797 + 7.292330168 1.092625600 +Rn S + 2.085043717 1.000000000 +Rn S + 1.091524595 1.000000000 +Rn S + 0.349157084 1.000000000 +Rn S + 0.136484230 1.000000000 +Rn S + 0.045494743 1.000000000 +Rn P + 194.689187230 0.000262658 + 11.210013525 0.199523026 + 7.529831649 -0.459944796 +Rn P + 9.084500030 -0.230939174 + 6.263148972 0.397476142 + 2.254519373 0.830266938 + 1.118066692 0.514670131 +Rn P + 0.474444926 1.000000000 +Rn P + 0.201723546 1.000000000 +Rn P + 0.079503144 1.000000000 +Rn P + 0.026501048 1.000000000 +Rn D + 75.302723665 0.000735902 + 17.965913830 0.008949083 + 7.374129803 -0.076641664 + 3.229625858 0.229754046 + 1.793784051 0.439914953 + 0.946333197 0.352593952 +Rn D + 0.468604822 1.000000000 +Rn D + 0.200000000 1.000000000 +Rn F + 0.418060000 1.000000000 +Rn F + 2.100000000 1.000000000 \ No newline at end of file diff --git a/pyscf/gto/basis/ma-def2-tzvpp.dat b/pyscf/gto/basis/ma-def2-tzvpp.dat new file mode 100644 index 0000000000..8f73a3ec3e --- /dev/null +++ b/pyscf/gto/basis/ma-def2-tzvpp.dat @@ -0,0 +1,4549 @@ +BASIS "ao basis" PRINT +#BASIS SET: (5s,2p,1d) -> [3s,2p,1d] +H S + 34.061341000 0.006025198 + 5.123574600 0.045021094 + 1.164662600 0.201897260 +H S + 0.327230410 1.000000000 +H S + 0.103072410 1.000000000 +H P + 1.407000000 1.000000000 +H P + 0.388000000 1.000000000 +H D + 1.057000000 1.000000000 +#BASIS SET: (6s,3p,1d) -> [4s,3p,1d] +He S + 98.078321616 0.007580306 + 14.764404247 0.054848621 + 3.318583147 0.220743822 +He S + 0.874138696 1.000000000 +He S + 0.244598972 1.000000000 +He S + 0.081532991 1.000000000 +He P + 3.044000000 1.000000000 +He P + 0.758000000 1.000000000 +He P + 0.252666667 1.000000000 +He D + 1.965000000 1.000000000 +#BASIS SET: (12s,4p,1d) -> [6s,4p,1d] +Li S + 6269.262801000 0.000205410 + 940.316124310 0.001591655 + 214.221075280 0.008286983 + 60.759840184 0.033856374 + 19.915152032 0.111032259 + 7.317150980 0.274493833 +Li S + 2.972467422 0.237924564 + 1.263985231 0.307654119 +Li S + 0.514274900 1.000000000 +Li S + 0.077030886 1.000000000 +Li S + 0.028938896 1.000000000 +Li S + 0.009646299 1.000000000 +Li P + 0.400000000 1.000000000 +Li P + 0.060000000 1.000000000 +Li P + 3.327000000 1.000000000 +Li P + 0.020000000 1.000000000 +Li D + 0.131900000 1.000000000 +#BASIS SET: (12s,5p,1d) -> [6s,4p,1d] +Be S + 4700.236562600 0.000235844 + 704.828456220 0.001824379 + 160.431104780 0.009396615 + 45.425347336 0.036908924 + 14.798334125 0.108975613 + 5.351245254 0.216942846 +Be S + 2.154204482 0.446954089 + 0.933637444 0.208669858 +Be S + 0.187914330 1.000000000 +Be S + 0.074648268 1.000000000 +Be S + 0.032650485 1.000000000 +Be S + 0.010883495 1.000000000 +Be P + 0.716956944 -0.168778540 + 0.195419329 -0.514034196 +Be P + 3.631691715 1.000000000 +Be P + 0.060515466 1.000000000 +Be P + 0.020171822 1.000000000 +Be D + 0.180000000 1.000000000 +#BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f] +B S + 8564.866068700 0.000228372 + 1284.151626300 0.001768258 + 292.278716040 0.009140708 + 82.775469176 0.036342639 + 27.017939269 0.110634584 + 9.814961966 0.233673443 +B S + 3.931855906 0.418187780 + 1.659559971 0.223254738 +B S + 0.357629652 1.000000000 +B S + 0.142462775 1.000000000 +B S + 0.060560595 1.000000000 +B S + 0.020186865 1.000000000 +B P + 22.453875803 0.005026558 + 5.104505833 0.032801739 + 1.498608134 0.131512308 + 0.509278313 0.331971678 +B P + 0.181470778 1.000000000 +B P + 0.064621894 1.000000000 +B P + 0.021540631 1.000000000 +B D + 0.661000000 1.000000000 +B D + 0.199000000 1.000000000 +B F + 0.490000000 1.000000000 +#BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f] +C S +13575.349682000 0.000222458 + 2035.233368000 0.001723274 + 463.225623590 0.008925572 + 131.200195980 0.035727985 + 42.853015891 0.110762599 + 15.584185766 0.242956276 +C S + 6.206713851 0.414402634 + 2.576489653 0.237449687 +C S + 0.576963394 1.000000000 +C S + 0.229728314 1.000000000 +C S + 0.095164440 1.000000000 +C S + 0.031721480 1.000000000 +C P + 34.697232244 0.005333366 + 7.958262283 0.035864109 + 2.378082688 0.142158733 + 0.814332082 0.342704718 +C P + 0.288875473 1.000000000 +C P + 0.100568237 1.000000000 +C P + 0.033522746 1.000000000 +C D + 1.097000000 1.000000000 +C D + 0.318000000 1.000000000 +C F + 0.761000000 1.000000000 +#BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f] +N S +19730.800647000 0.000218880 + 2957.895874500 0.001696071 + 673.221335950 0.008795460 + 190.682494940 0.035359383 + 62.295441898 0.110957892 + 22.654161182 0.249829726 +N S + 8.979147743 0.406238961 + 3.686300237 0.243382172 +N S + 0.846600768 1.000000000 +N S + 0.336471338 1.000000000 +N S + 0.136476537 1.000000000 +N S + 0.045492179 1.000000000 +N P + 49.200380510 0.005555242 + 11.346790537 0.038052380 + 3.427397241 0.149536710 + 1.178552513 0.349493052 +N P + 0.416422050 1.000000000 +N P + 0.142608260 1.000000000 +N P + 0.047536087 1.000000000 +N D + 1.654000000 1.000000000 +N D + 0.469000000 1.000000000 +N F + 1.093000000 1.000000000 +#BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f] +O S +27032.382631000 0.000217263 + 4052.387139200 0.001683866 + 922.327227100 0.008739562 + 261.240709890 0.035239969 + 85.354641351 0.111535191 + 31.035035245 0.255889540 +O S + 12.260860728 0.397687309 + 4.998707601 0.246278494 +O S + 1.170310816 1.000000000 +O S + 0.464747410 1.000000000 +O S + 0.185045364 1.000000000 +O S + 0.061681788 1.000000000 +O P + 63.274954801 0.006068510 + 14.627049379 0.041912576 + 4.450122346 0.161538411 + 1.527579965 0.357069513 +O P + 0.529351179 1.000000000 +O P + 0.174784213 1.000000000 +O P + 0.058261404 1.000000000 +O D + 2.314000000 1.000000000 +O D + 0.645000000 1.000000000 +O F + 1.428000000 1.000000000 +#BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f] +F S +35479.100441000 0.000215450 + 5318.472898300 0.001670069 + 1210.481097500 0.008673321 + 342.855181400 0.035049933 + 112.019431810 0.111653201 + 40.714740248 0.259885066 +F S + 16.039678111 0.394229669 + 6.503818674 0.249982386 +F S + 1.544047751 1.000000000 +F S + 0.612234529 1.000000000 +F S + 0.240279797 1.000000000 +F S + 0.080093266 1.000000000 +F P + 80.233900483 0.006368600 + 18.594010743 0.044303144 + 5.686790265 0.168672487 + 1.951100629 0.361663463 +F P + 0.669702113 1.000000000 +F P + 0.216513004 1.000000000 +F P + 0.072171001 1.000000000 +F D + 3.107000000 1.000000000 +F D + 0.855000000 1.000000000 +F F + 1.917000000 1.000000000 +#BASIS SET: (12s,7p,2d,1f) -> [6s,4p,2d,1f] +Ne S +45069.464022000 0.000216872 + 6755.976865600 0.001681274 + 1537.650286400 0.008735606 + 435.516976670 0.035361267 + 142.286556380 0.113215215 + 51.692153804 0.266546531 +Ne S + 20.315870490 0.396319600 + 8.202194265 0.255828113 +Ne S + 1.968127628 1.000000000 +Ne S + 0.779047560 1.000000000 +Ne S + 0.302295020 1.000000000 +Ne S + 0.100765007 1.000000000 +Ne P + 99.782996032 0.006556923 + 23.176124101 0.045888009 + 7.116394587 0.173312878 + 2.441871143 0.364752675 +Ne P + 0.833896058 1.000000000 +Ne P + 0.266073113 1.000000000 +Ne P + 0.088691038 1.000000000 +Ne D + 4.014000000 1.000000000 +Ne D + 1.096000000 1.000000000 +Ne F + 2.544000000 1.000000000 +#BASIS SET: (15s,9p,3d) -> [6s,5p,3d] +Na S +26041.109927000 0.000618063 + 3906.126854800 0.004774860 + 888.974549930 0.024471685 + 251.454979610 0.094755395 + 81.650143512 0.268674969 + 28.904158401 0.479254754 + 10.625782932 0.332485915 +Na S + 53.769410179 0.019527732 + 16.308243025 0.092648011 + 2.373038413 -0.399386702 +Na S + 0.957307726 1.642859539 + 0.408064610 0.556925970 +Na S + 0.049967582 1.000000000 +Na S + 0.019268616 1.000000000 +Na S + 0.006422872 1.000000000 +Na P + 138.079799890 0.005795189 + 32.232700393 0.041620846 + 9.981607536 0.162819169 + 3.482203393 0.360117846 + 1.229913462 0.448589799 +Na P + 0.417439594 1.000000000 +Na P + 0.030000000 1.000000000 +Na P + 0.091000000 1.000000000 +Na P + 0.010000000 1.000000000 +Na D + 2.609000000 1.000000000 +Na D + 0.430000000 1.000000000 +Na D + 0.100000000 1.000000000 +#BASIS SET: (15s,9p,3d) -> [6s,5p,3d] +Mg S +31438.349555000 0.000609123 + 4715.515335400 0.004706620 + 1073.162924700 0.024135821 + 303.572387680 0.093628960 + 98.626251042 0.266467421 + 34.943808417 0.478909299 + 12.859785199 0.336984903 +Mg S + 64.876913004 0.019180889 + 19.725520777 0.090913704 + 2.895180434 -0.395637561 +Mg S + 1.196045471 1.682760337 + 0.543294512 0.521410920 +Mg S + 0.100991041 1.000000000 +Mg S + 0.036865728 1.000000000 +Mg S + 0.012288576 1.000000000 +Mg P + 179.871896120 0.005379955 + 42.120069376 0.039318014 + 13.120503032 0.157401295 + 4.625750361 0.359190941 + 1.669521102 0.455333793 +Mg P + 0.585510121 1.000000000 +Mg P + 0.189147962 1.000000000 +Mg P + 0.053768755 1.000000000 +Mg P + 0.017922918 1.000000000 +Mg D + 3.444000000 1.000000000 +Mg D + 0.290000000 1.000000000 +Mg D + 0.070000000 1.000000000 +#BASIS SET: (15s,10p,3d,1f) -> [6s,6p,3d,1f] +Al S +37792.550772000 0.000570479 + 5668.068216500 0.004409302 + 1289.858284100 0.022630967 + 364.865960280 0.088025644 + 118.576315150 0.252237016 + 42.024867605 0.459605472 + 15.499501629 0.332778860 +Al S + 75.208026598 0.019250560 + 23.031408972 0.087906744 + 3.634879765 -0.342467045 +Al S + 1.606504996 1.510626606 + 0.761033946 0.580710165 +Al S + 0.165567088 1.000000000 +Al S + 0.060041577 1.000000000 +Al S + 0.020013859 1.000000000 +Al P + 452.523031920 0.002311081 + 107.081950490 0.018568642 + 34.131021255 0.087216237 + 12.587037428 0.269021015 + 4.981191970 0.521283243 +Al P + 2.007035090 1.000000000 +Al P + 0.800837144 1.000000000 +Al P + 0.201789275 1.000000000 +Al P + 0.057895550 1.000000000 +Al P + 0.019298517 1.000000000 +Al D + 1.570000000 1.000000000 +Al D + 0.333000000 1.000000000 +Al D + 0.111000000 1.000000000 +Al F + 0.244000000 1.000000000 +#BASIS SET: (15s,10p,3d,1f) -> [6s,6p,3d,1f] +Si S +44773.358078000 0.000559148 + 6717.199210400 0.004320604 + 1528.896032500 0.022187096 + 432.547465850 0.086489249 + 140.615052260 0.249398897 + 49.857636724 0.460171974 + 18.434974885 0.342502366 +Si S + 86.533886111 0.021300063 + 26.624606846 0.094676139 + 4.495305716 -0.326162649 +Si S + 2.103504571 1.398080385 + 1.010609492 0.638657867 +Si S + 0.237017515 1.000000000 +Si S + 0.085703405 1.000000000 +Si S + 0.028567802 1.000000000 +Si P + 394.475036280 0.002628569 + 93.137683104 0.020556258 + 29.519608742 0.092070263 + 10.781663791 0.255658897 + 4.162657478 0.421117072 +Si P + 1.624797299 1.000000000 +Si P + 0.543066605 1.000000000 +Si P + 0.205820740 1.000000000 +Si P + 0.070053487 1.000000000 +Si P + 0.023351162 1.000000000 +Si D + 2.303000000 1.000000000 +Si D + 0.476000000 1.000000000 +Si D + 0.160000000 1.000000000 +Si F + 0.336000000 1.000000000 +#BASIS SET: (15s,10p,3d,1f) -> [6s,6p,3d,1f] +P S +52426.999233000 0.000552072 + 7863.266055200 0.004267860 + 1789.522733300 0.021931529 + 506.273001650 0.085667168 + 164.606985460 0.248406866 + 58.391918722 0.463367540 + 21.643663201 0.353505582 +P S + 99.013837620 0.021895680 + 30.550439817 0.095650470 + 5.453708766 -0.294542702 +P S + 2.650336256 1.329438120 + 1.272668887 0.661093965 +P S + 0.316450052 1.000000000 +P S + 0.114174669 1.000000000 +P S + 0.038058223 1.000000000 +P P + 472.272192480 0.002571062 + 111.588827560 0.020250298 + 35.445936418 0.091580717 + 12.990776875 0.257494540 + 5.048622166 0.428628998 +P P + 1.993404957 1.000000000 +P P + 0.665272844 1.000000000 +P P + 0.255168321 1.000000000 +P P + 0.090357762 1.000000000 +P P + 0.030119254 1.000000000 +P D + 3.120000000 1.000000000 +P D + 0.648000000 1.000000000 +P D + 0.218000000 1.000000000 +P F + 0.452000000 1.000000000 +#BASIS SET: (15s,10p,3d,1f) -> [6s,6p,3d,1f] +S S +60700.928104000 0.000546959 + 9102.610685400 0.004229722 + 2071.416600900 0.021747824 + 586.024768210 0.085100054 + 190.553950210 0.247991285 + 67.630384260 0.467036404 + 25.127306905 0.364345876 +S S + 112.574630100 0.021670040 + 34.795554217 0.093602302 + 6.511555622 -0.260680014 +S S + 3.239903226 1.284208943 + 1.547716088 0.660364166 +S S + 0.405410301 1.000000000 +S S + 0.145506511 1.000000000 +S S + 0.048502170 1.000000000 +S P + 564.367160270 0.002479680 + 133.426243790 0.019677930 + 42.468271189 0.089980008 + 15.616527580 0.257058806 + 6.109398847 0.435151673 +S P + 2.440416020 1.000000000 +S P + 0.838822013 1.000000000 +S P + 0.312887469 1.000000000 +S P + 0.107701090 1.000000000 +S P + 0.035900363 1.000000000 +S D + 3.756000000 1.000000000 +S D + 0.812000000 1.000000000 +S D + 0.273000000 1.000000000 +S F + 0.557000000 1.000000000 +#BASIS SET: (15s,10p,3d,1f) -> [6s,6p,3d,1f] +Cl S +69507.990945000 0.000543149 +10426.156880000 0.004199046 + 2373.233406100 0.021592142 + 671.564200710 0.084598850 + 218.419997900 0.247572497 + 77.572249714 0.470169302 + 28.888815277 0.374363707 +Cl S + 127.105271850 0.025182167 + 39.339582961 0.107861125 + 7.674067999 -0.274088216 +Cl S + 3.874562763 1.321387501 + 1.838583257 0.686369554 +Cl S + 0.502290575 1.000000000 +Cl S + 0.179627234 1.000000000 +Cl S + 0.059875745 1.000000000 +Cl P + 666.504232840 0.002363266 + 157.642416900 0.018879300 + 50.262520978 0.087206341 + 18.536078105 0.252856130 + 7.294053278 0.435071548 +Cl P + 2.943324899 1.000000000 +Cl P + 1.040497082 1.000000000 +Cl P + 0.384564151 1.000000000 +Cl P + 0.130696427 1.000000000 +Cl P + 0.043565476 1.000000000 +Cl D + 4.610000000 1.000000000 +Cl D + 1.011000000 1.000000000 +Cl D + 0.339000000 1.000000000 +Cl F + 0.706000000 1.000000000 +#BASIS SET: (15s,10p,3d,1f) -> [6s,6p,3d,1f] +Ar S +79111.422998000 0.000510293 +11864.746009000 0.003946304 + 2700.164297300 0.020307074 + 763.959434850 0.079691825 + 248.451505610 0.234206238 + 88.283581000 0.448338495 + 32.948607069 0.364081674 +Ar S + 142.553580000 0.026387407 + 44.163688009 0.112264340 + 8.952499500 -0.261789220 +Ar S + 4.554692094 1.300248500 + 2.144407900 0.671972370 +Ar S + 0.607087770 1.000000000 +Ar S + 0.216514320 1.000000000 +Ar S + 0.072171440 1.000000000 +Ar P + 776.775419980 0.002202801 + 183.801070180 0.017694180 + 58.694003175 0.082431294 + 21.701591695 0.242072789 + 8.582148963 0.422635583 +Ar P + 3.492267916 1.000000000 +Ar P + 1.263742700 1.000000000 +Ar P + 0.466078700 1.000000000 +Ar P + 0.157660030 1.000000000 +Ar P + 0.052553343 1.000000000 +Ar D + 5.551000000 1.000000000 +Ar D + 1.235000000 1.000000000 +Ar D + 0.412000000 1.000000000 +Ar F + 0.890000000 1.000000000 +#BASIS SET: (18s,12p,3d) -> [7s,5p,3d] +K S +153976.183250000 0.000236626 +23082.497672000 0.001834293 + 5253.234474500 0.009531053 + 1486.955013300 0.038638407 + 484.063337260 0.124807685 + 173.566539800 0.292788610 + 67.116381464 0.406334259 + 26.339502054 0.200772159 +K S + 172.876935670 -0.024200961 + 53.058649063 -0.115530950 + 7.921275396 0.574555452 + 3.210888047 0.570231851 +K S + 4.566207089 -0.226157635 + 0.702099073 0.755283920 +K S + 0.282589426 1.000000000 +K S + 0.035805825 1.000000000 +K S + 0.015819213 1.000000000 +K S + 0.005273071 1.000000000 +K P + 728.184498730 0.002615069 + 172.132650610 0.020673631 + 54.829847075 0.093205604 + 20.166266494 0.254365182 + 7.861072881 0.391311328 + 3.110521313 0.224813459 +K P + 11.757337492 -0.025777289 + 1.513961741 0.573594286 + 0.583285918 1.079832000 +K P + 0.215704781 1.000000000 +K P + 0.041737000 1.000000000 +K P + 0.013912333 1.000000000 +K D + 0.930000000 1.000000000 +K D + 0.180000000 1.000000000 +K D + 0.054000000 1.000000000 +#BASIS SET: (18s,13p,4d) -> [7s,6p,3d] +Ca S +172517.326850000 0.000233175 +25861.519275000 0.001807652 + 5885.661866800 0.009394384 + 1665.973003100 0.038108409 + 542.367181480 0.123312039 + 194.578034920 0.290044710 + 75.303597636 0.405871512 + 29.574062589 0.203984107 +Ca S + 191.200746600 -0.024419760 + 58.840299883 -0.115470274 + 8.964254085 0.563566367 + 3.685696054 0.567096827 +Ca S + 5.246428973 -0.228253343 + 0.848626215 0.726252192 +Ca S + 0.367433005 1.000000000 +Ca S + 0.066821583 1.000000000 +Ca S + 0.026759730 1.000000000 +Ca S + 0.008919910 1.000000000 +Ca P + 836.972620580 0.002525835 + 197.930401420 0.020076507 + 63.135558054 0.091302987 + 23.282687170 0.252470299 + 9.117644493 0.394263263 + 3.633612014 0.230115595 +Ca P + 13.494163120 -0.026495022 + 1.813925979 0.550881082 + 0.719818260 1.028061662 +Ca P + 0.276295770 1.000000000 +Ca P + 0.074979000 1.000000000 +Ca P + 0.026927000 1.000000000 +Ca P + 0.008975667 1.000000000 +Ca D + 5.497909388 0.073770011 + 1.317712803 0.260528532 +Ca D + 0.321886826 1.000000000 +Ca D + 0.070528615 1.000000000 +#BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g] +Sc S +191612.918740000 0.000230765 +28723.850363000 0.001789033 + 6537.011649000 0.009299040 + 1850.309717100 0.037739438 + 602.388551560 0.122271484 + 216.173247660 0.288148215 + 83.712517880 0.405175431 + 32.908707189 0.205660196 +Sc S + 211.343932340 -0.024527991 + 65.128920139 -0.115701581 + 10.034311535 0.559952833 + 4.159688460 0.560877651 +Sc S + 6.000904161 -0.228404943 + 0.982557842 0.719489704 +Sc S + 0.424831928 1.000000000 +Sc S + 0.077185462 1.000000000 +Sc S + 0.030147220 1.000000000 +Sc S + 0.010049073 1.000000000 +Sc P + 947.341228230 0.002473721 + 224.096997320 0.019742967 + 71.560334882 0.090357148 + 26.444824490 0.252016025 + 10.393798285 0.396755359 + 4.160630456 0.232086245 +Sc P + 15.565737135 -0.027129424 + 2.112154487 0.551092566 + 0.841847090 1.009063581 +Sc P + 0.322975427 1.000000000 +Sc P + 0.123900000 1.000000000 +Sc P + 0.047530000 1.000000000 +Sc P + 0.015843333 1.000000000 +Sc D + 30.989390993 0.011902837 + 8.690546507 0.067655857 + 2.952025634 0.213325397 + 1.076191075 0.383910756 +Sc D + 0.383389151 1.000000000 +Sc D + 0.125346861 1.000000000 +Sc D + 0.041000000 1.000000000 +Sc F + 0.442000000 1.000000000 +Sc F + 0.110000000 1.000000000 +Sc G + 0.247000000 1.000000000 +#BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g] +Ti S +211575.690250000 0.000233182 +31714.945058000 0.001807969 + 7217.547654300 0.009398431 + 2042.939424700 0.038156854 + 665.128962080 0.123747572 + 238.749422640 0.292085511 + 92.508691001 0.412268009 + 36.403919209 0.210905341 +Ti S + 232.726246070 -0.024920141 + 71.791209711 -0.117464901 + 11.158534615 0.565033423 + 4.654813542 0.562111018 +Ti S + 6.803462917 -0.230114255 + 1.120107640 0.721031867 +Ti S + 0.480801188 1.000000000 +Ti S + 0.085157275 1.000000000 +Ti S + 0.032657477 1.000000000 +Ti S + 0.010885826 1.000000000 +Ti P + 1063.147473200 0.002469084 + 251.565070610 0.019773346 + 80.408554854 0.090987977 + 29.768193269 0.255599004 + 11.736830556 0.404893868 + 4.714237523 0.236934026 +Ti P + 17.796803704 -0.027878640 + 2.427269868 0.556729147 + 0.968234455 1.005544735 +Ti P + 0.370566942 1.000000000 +Ti P + 0.141800000 1.000000000 +Ti P + 0.054270000 1.000000000 +Ti P + 0.018090000 1.000000000 +Ti D + 37.713384723 0.011513835 + 10.692931184 0.067246344 + 3.672844699 0.214842078 + 1.358859030 0.388908928 +Ti D + 0.492132953 1.000000000 +Ti D + 0.163305207 1.000000000 +Ti D + 0.054000000 1.000000000 +Ti F + 0.253900000 1.000000000 +Ti F + 1.075000000 1.000000000 +Ti G + 0.634000000 1.000000000 +#BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g] +V S +232340.650580000 0.000230724 +34828.841170000 0.001788818 + 7926.544869100 0.009299249 + 2243.773304600 0.037761463 + 730.593229440 0.122559097 + 262.322196310 0.289635088 + 101.704038050 0.410047030 + 40.064784617 0.211136109 +V S + 255.240149680 -0.024458116 + 78.804646961 -0.115272054 + 12.340598946 0.551747495 + 5.174201922 0.545045285 +V S + 7.651389447 -0.229676383 + 1.263975990 0.716837691 +V S + 0.538617617 1.000000000 +V S + 0.092719296 1.000000000 +V S + 0.034998055 1.000000000 +V S + 0.011666018 1.000000000 +V P + 1184.236915100 0.002444983 + 280.230751920 0.019643454 + 89.643627137 0.090796949 + 33.242411253 0.256507682 + 13.144514452 0.408153938 + 5.294853414 0.238603783 +V P + 20.175586851 -0.028241489 + 2.760586520 0.555746356 + 1.100890090 0.993199193 +V P + 0.420133107 1.000000000 +V P + 0.160300000 1.000000000 +V P + 0.061190000 1.000000000 +V P + 0.020396667 1.000000000 +V D + 43.861134864 0.011487174 + 12.516021891 0.068247154 + 4.331385496 0.218377842 + 1.613885577 0.392452123 +V D + 0.587495740 1.000000000 +V D + 0.195157230 1.000000000 +V D + 0.065000000 1.000000000 +V F + 1.708000000 1.000000000 +V F + 0.398000000 1.000000000 +V G + 1.009000000 1.000000000 +#BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g] +Cr S +254477.807040000 0.000233869 +38131.797054000 0.001814260 + 8675.293060700 0.009436393 + 2455.009984800 0.038343639 + 799.162177870 0.124591948 + 286.900214890 0.294896960 + 111.254132320 0.418461496 + 43.864152636 0.216337634 +Cr S + 279.326691730 -0.023450908 + 86.274732376 -0.110803700 + 13.555756113 0.530289658 + 5.697811275 0.516035169 +Cr S + 8.563658262 -0.381095457 + 1.398829677 1.199159144 +Cr S + 0.572881711 1.000000000 +Cr S + 0.090096171 1.000000000 +Cr S + 0.034125885 1.000000000 +Cr S + 0.011375295 1.000000000 +Cr P + 1306.439886400 0.002427733 + 309.253114410 0.019544041 + 98.996273963 0.090651795 + 36.756916451 0.256992792 + 14.566657077 0.409355049 + 5.873993743 0.237293888 +Cr P + 22.890999695 -0.028166027 + 3.085500182 0.560341201 + 1.213232912 0.981190196 +Cr P + 0.449316807 1.000000000 +Cr P + 0.166400000 1.000000000 +Cr P + 0.061630000 1.000000000 +Cr P + 0.020543333 1.000000000 +Cr D + 43.720074476 0.013622964 + 12.391242652 0.078935180 + 4.263944201 0.238338400 + 1.552522179 0.395268511 +Cr D + 0.537619295 1.000000000 +Cr D + 0.164931731 1.000000000 +Cr D + 0.051000000 1.000000000 +Cr F + 2.341000000 1.000000000 +Cr F + 0.542000000 1.000000000 +Cr G + 1.382000000 1.000000000 +#BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g] +Mn S +277185.001530000 0.000228384 +41550.769890000 0.001770765 + 9455.970015200 0.009207721 + 2676.520648200 0.037415972 + 871.466875300 0.121648614 + 312.983064200 0.288243925 + 121.444540510 0.410416008 + 47.922598829 0.213723751 +Mn S + 303.667231630 -0.024589926 + 93.881403187 -0.116026080 + 14.879421214 0.551120597 + 6.286520075 0.537075608 +Mn S + 9.485859134 -0.228892627 + 1.569870616 0.711961696 +Mn S + 0.659032136 1.000000000 +Mn S + 0.106862924 1.000000000 +Mn S + 0.039267435 1.000000000 +Mn S + 0.013089145 1.000000000 +Mn P + 1444.797818200 0.002399414 + 342.065511970 0.019369287 + 109.584008910 0.090236109 + 40.747988173 0.257454679 + 16.188626566 0.412723520 + 6.548450596 0.240877000 +Mn P + 25.357086437 -0.028707174 + 3.483016878 0.552081007 + 1.385880091 0.972269014 +Mn P + 0.525550949 1.000000000 +Mn P + 0.199300000 1.000000000 +Mn P + 0.075570000 1.000000000 +Mn P + 0.025190000 1.000000000 +Mn D + 56.563189119 0.011543245 + 16.278734711 0.070299846 + 5.696427391 0.224507708 + 2.141114794 0.397030654 +Mn D + 0.782918019 1.000000000 +Mn D + 0.259523112 1.000000000 +Mn D + 0.086000000 1.000000000 +Mn F + 2.975000000 1.000000000 +Mn F + 0.720000000 1.000000000 +Mn G + 1.755000000 1.000000000 +#BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g] +Fe S +300784.846370000 0.000228063 +45088.970557000 0.001768179 +10262.516317000 0.009192708 + 2905.289729300 0.037355496 + 946.114871370 0.121511084 + 339.878328940 0.288188815 + 131.944255880 0.411266127 + 52.111494077 0.215185836 +Fe S + 329.488392670 -0.024745216 + 101.923327390 -0.116830891 + 16.240462745 0.552936211 + 6.884067580 0.536016402 +Fe S + 10.470693782 -0.229127086 + 1.736003965 0.711593200 +Fe S + 0.725772890 1.000000000 +Fe S + 0.115955282 1.000000000 +Fe S + 0.041968228 1.000000000 +Fe S + 0.013989409 1.000000000 +Fe P + 1585.395997000 0.002379396 + 375.380064990 0.019253155 + 120.318165010 0.090021837 + 44.788749031 0.257981724 + 17.829278584 0.414926497 + 7.224715379 0.242074748 +Fe P + 28.143219756 -0.029041755 + 3.874324141 0.553122603 + 1.541075228 0.967711368 +Fe P + 0.582856153 1.000000000 +Fe P + 0.220400000 1.000000000 +Fe P + 0.083380000 1.000000000 +Fe P + 0.027793333 1.000000000 +Fe D + 61.996675034 0.011971972 + 17.873732552 0.073210135 + 6.274478293 0.231030943 + 2.355233717 0.399107065 +Fe D + 0.854322399 1.000000000 +Fe D + 0.278692544 1.000000000 +Fe D + 0.091000000 1.000000000 +Fe F + 3.465000000 1.000000000 +Fe F + 0.843000000 1.000000000 +Fe G + 2.128000000 1.000000000 +#BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g] +Co S +325817.015530000 0.000225685 +48839.636453000 0.001749940 +11114.937307000 0.009100313 + 3146.160364200 0.036996257 + 1024.437846500 0.120442696 + 368.025088160 0.285987316 + 142.912292050 0.409083120 + 56.482649209 0.215001457 +Co S + 356.402983180 -0.024767060 + 110.311652150 -0.117021391 + 17.659634834 0.552155222 + 7.505903048 0.532468771 +Co S + 11.501807176 -0.229424701 + 1.908199461 0.711809335 +Co S + 0.793966969 1.000000000 +Co S + 0.124444488 1.000000000 +Co S + 0.044444645 1.000000000 +Co S + 0.014814882 1.000000000 +Co P + 1731.136914400 0.002390577 + 409.917504380 0.019383000 + 131.456485780 0.090905449 + 48.987439714 0.261466816 + 19.537078992 0.421572646 + 7.928728163 0.245718136 +Co P + 31.076017584 -0.029438070 + 4.283518070 0.556155682 + 1.702292156 0.967721951 +Co P + 0.642029086 1.000000000 +Co P + 0.242100000 1.000000000 +Co P + 0.091320000 1.000000000 +Co P + 0.030440000 1.000000000 +Co D + 68.140745239 0.011983845 + 19.685241019 0.073688540 + 6.932212883 0.230854968 + 2.602512569 0.392810592 +Co D + 0.940168373 1.000000000 +Co D + 0.303814578 1.000000000 +Co D + 0.098000000 1.000000000 +Co F + 3.955000000 1.000000000 +Co F + 0.965000000 1.000000000 +Co G + 2.500000000 1.000000000 +#BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g] +Ni S +351535.729350000 0.000225294 +52695.809283000 0.001746862 +11992.468293000 0.009084999 + 3394.577668900 0.036940748 + 1105.359458500 0.120328199 + 397.146777690 0.285967151 + 154.275429740 0.409830202 + 61.018723780 0.216206429 +Ni S + 384.455597390 -0.024651279 + 119.048791990 -0.116585053 + 19.137012223 0.548641267 + 8.152671856 0.526400511 +Ni S + 12.579408642 -0.227978843 + 2.087086608 0.707037382 +Ni S + 0.864325686 1.000000000 +Ni S + 0.132831692 1.000000000 +Ni S + 0.046845328 1.000000000 +Ni S + 0.015615109 1.000000000 +Ni P + 1883.090748600 0.002374826 + 445.951553200 0.019289457 + 143.084308150 0.090718212 + 53.372920722 0.261814141 + 21.321919357 0.423091498 + 8.664356199 0.246416860 +Ni P + 34.144255211 -0.029677129 + 4.712245592 0.556168241 + 1.870923185 0.963577665 +Ni P + 0.703700163 1.000000000 +Ni P + 0.264600000 1.000000000 +Ni P + 0.099550000 1.000000000 +Ni P + 0.033183333 1.000000000 +Ni D + 74.591603465 0.012077455 + 21.590632752 0.074637262 + 7.624614258 0.232367755 + 2.863220676 0.390426517 +Ni D + 1.031106339 1.000000000 +Ni D + 0.330607607 1.000000000 +Ni D + 0.106000000 1.000000000 +Ni F + 4.446000000 1.000000000 +Ni F + 1.087000000 1.000000000 +Ni G + 2.872000000 1.000000000 +#BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g] +Cu S +377518.799230000 0.000228118 +56589.984311000 0.001768804 +12878.711706000 0.009199346 + 3645.375214300 0.037411016 + 1187.007294500 0.121898737 + 426.464219020 0.289839007 + 165.706601640 0.415318722 + 65.598942707 0.219057993 +Cu S + 414.412658110 -0.024682525 + 128.320560390 -0.117168274 + 20.622089750 0.553013159 + 8.782122604 0.522427186 +Cu S + 13.741372006 -0.227360618 + 2.243124683 0.717612109 +Cu S + 0.893705491 1.000000000 +Cu S + 0.108366995 1.000000000 +Cu S + 0.038806178 1.000000000 +Cu S + 0.012935393 1.000000000 +Cu P + 2034.759669200 0.002352482 + 481.904681060 0.019134071 + 154.674829630 0.090171105 + 57.740576969 0.260632847 + 23.099052811 0.420934858 + 9.388247859 0.243446151 +Cu P + 37.596171210 -0.028991095 + 5.124069081 0.549190838 + 2.011999609 0.937933305 +Cu P + 0.738606860 1.000000000 +Cu P + 0.271100000 1.000000000 +Cu P + 0.099540000 1.000000000 +Cu P + 0.033180000 1.000000000 +Cu D + 74.129460637 0.014363217 + 21.359842587 0.086628177 + 7.499524054 0.256314305 + 2.760139417 0.403740624 +Cu D + 0.953620612 1.000000000 +Cu D + 0.284208625 1.000000000 +Cu D + 0.085000000 1.000000000 +Cu F + 1.209000000 1.000000000 +Cu F + 4.936000000 1.000000000 +Cu G + 3.245000000 1.000000000 +#BASIS SET: (18s,13p,7d,2f,1g) -> [7s,6p,4d,2f,1g] +Zn S +405924.310280000 0.000224420 +60846.955735000 0.001740209 +13847.343092000 0.009051334 + 3919.615855100 0.036817341 + 1276.359416700 0.120048503 + 458.672544350 0.285760576 + 178.287252460 0.410874621 + 70.612192837 0.218169625 +Zn S + 443.880779500 -0.024934275 + 137.558752670 -0.118179558 + 22.268083479 0.553673185 + 9.521731061 0.526289349 +Zn S + 14.874114065 -0.229299553 + 2.464751761 0.711354847 +Zn S + 1.011327224 1.000000000 +Zn S + 0.149198521 1.000000000 +Zn S + 0.051441873 1.000000000 +Zn S + 0.017147291 1.000000000 +Zn P + 2205.350853400 0.002335624 + 522.353006990 0.019031023 + 167.730555420 0.089955759 + 62.670045373 0.261132486 + 25.109749456 0.423484482 + 10.225142681 0.246189269 +Zn P + 40.713442521 -0.030029668 + 5.624709070 0.555752549 + 2.227994912 0.955810134 +Zn P + 0.833547417 1.000000000 +Zn P + 0.162455000 1.000000000 +Zn P + 0.047769000 1.000000000 +Zn P + 0.015923000 1.000000000 +Zn D + 88.554315311 0.012728170 + 25.721525557 0.079394500 + 9.127836762 0.244915068 + 3.431236406 0.403905265 +Zn D + 1.230892065 1.000000000 +Zn D + 0.390318451 1.000000000 +Zn D + 0.124000000 1.000000000 +Zn F + 1.433000000 1.000000000 +Zn F + 5.694000000 1.000000000 +Zn G + 3.617000000 1.000000000 +#BASIS SET: (18s,13p,8d,1f) -> [7s,6p,4d,1f] +Ga S +435548.662540000 0.000236463 +65289.589031000 0.001833527 +14858.784256000 0.009537186 + 4205.973472900 0.038803412 + 1369.641643100 0.126616048 + 492.303489050 0.301753103 + 191.419232330 0.435439342 + 75.840558665 0.232823638 +Ga S + 474.308106130 -0.026743708 + 147.102975600 -0.126546575 + 23.982599435 0.588403468 + 10.298230094 0.563242716 +Ga S + 16.050381430 -0.245164395 + 2.698846878 0.745780496 +Ga S + 1.142858874 1.000000000 +Ga S + 0.202176523 1.000000000 +Ga S + 0.071980152 1.000000000 +Ga S + 0.023993384 1.000000000 +Ga P + 2432.017107000 0.002243407 + 576.120495820 0.018342265 + 185.115843540 0.087279697 + 69.246572556 0.256848684 + 27.818107777 0.423983781 + 11.420229938 0.257013400 +Ga P + 42.819661530 -0.019326519 + 6.388590100 0.315713869 + 2.669899333 0.576177928 +Ga P + 1.078178383 1.000000000 +Ga P + 0.227965594 1.000000000 +Ga P + 0.062836235 1.000000000 +Ga P + 0.020945412 1.000000000 +Ga D + 103.923318290 0.011464614 + 30.371094389 0.073625747 + 10.872078097 0.235051074 + 4.154913795 0.403185635 + 1.534565914 0.408247482 +Ga D + 0.511142638 1.000000000 +Ga D + 0.306220000 1.000000000 +Ga D + 0.113913090 1.000000000 +Ga F + 0.309960950 1.000000000 +#BASIS SET: (18s,13p,8d,1f) -> [7s,6p,4d,1f] +Ge S +466115.005920000 0.000224873 +69875.420762000 0.001743543 +15903.276716000 0.009069148 + 4501.823345300 0.036906175 + 1466.057092400 0.120501679 + 527.078417280 0.287486417 + 205.003950740 0.416223219 + 81.251596065 0.223978457 +Ge S + 505.746612820 -0.025184609 + 156.965937440 -0.118989297 + 25.761448176 0.549301359 + 11.106654687 0.529393091 +Ge S + 17.272059104 -0.228545957 + 2.943828905 0.683779303 +Ge S + 1.283916492 1.000000000 +Ge S + 0.258733374 1.000000000 +Ge S + 0.093524913 1.000000000 +Ge S + 0.031174971 1.000000000 +Ge P + 2633.934624100 0.002214393 + 624.001616280 0.018140899 + 200.585284040 0.086632185 + 75.097081525 0.256490206 + 30.214388474 0.426586113 + 12.440087567 0.262005273 +Ge P + 45.981316002 -0.020321768 + 6.994565442 0.320137445 + 2.968600133 0.590510146 +Ge P + 1.232098850 1.000000000 +Ge P + 0.289816150 1.000000000 +Ge P + 0.085564606 1.000000000 +Ge P + 0.028521535 1.000000000 +Ge D + 119.448875810 0.010586545 + 35.062915293 0.069601281 + 12.636924529 0.228070353 + 4.888867292 0.403010672 + 1.845319539 0.413048470 +Ge D + 0.635711589 1.000000000 +Ge D + 0.354921320 1.000000000 +Ge D + 0.131557090 1.000000000 +Ge F + 0.362106450 1.000000000 +#BASIS SET: (18s,14p,8d,1f) -> [7s,6p,4d,1f] +As S +498032.421580000 0.000227402 +74656.868743000 0.001763282 +16990.960004000 0.009172804 + 4809.620032100 0.037337829 + 1566.288705500 0.121995361 + 563.213604990 0.291374753 + 219.111799780 0.423263515 + 86.866061030 0.229214643 +As S + 538.195124790 -0.025254197 + 167.148502240 -0.119154611 + 27.605517159 0.546284960 + 11.947858521 0.530015210 +As S + 18.538023133 -0.234791881 + 3.201898574 0.691670534 +As S + 1.435652208 1.000000000 +As S + 0.318378052 1.000000000 +As S + 0.116226322 1.000000000 +As S + 0.038742107 1.000000000 +As P + 2678.942154600 0.002331896 + 634.617658400 0.019042150 + 203.939676060 0.090229745 + 76.323890369 0.261690377 + 30.664124943 0.418571682 + 12.505056732 0.234478302 +As P + 49.256229549 -0.021235540 + 7.727489147 0.304702067 + 3.541049348 0.528883731 + 1.698558550 0.372722510 +As P + 0.768480710 1.000000000 +As P + 0.300508233 1.000000000 +As P + 0.098190639 1.000000000 +As P + 0.032730213 1.000000000 +As D + 135.332893050 0.009929114 + 39.860212744 0.066568843 + 14.446428359 0.222757683 + 5.643290036 0.403092244 + 2.166818862 0.416716679 +As D + 0.765149706 1.000000000 +As D + 0.424346530 1.000000000 +As D + 0.163315270 1.000000000 +As F + 0.432719410 1.000000000 +#BASIS SET: (18s,14p,8d,1f) -> [7s,6p,4d,1f] +Se S +531071.666960000 0.000241090 +79603.044117000 0.001869643 +18115.844240000 0.009727162 + 5127.892319400 0.039604793 + 1669.913083900 0.129488551 + 600.575345270 0.309594373 + 233.700212470 0.451157692 + 92.672443932 0.245791890 +Se S + 571.575136750 -0.026895708 + 177.636863750 -0.126709894 + 29.517767052 0.576990017 + 12.824399795 0.563690754 +Se S + 19.848235841 -0.251324155 + 3.474401849 0.729054170 +Se S + 1.598891085 1.000000000 +Se S + 0.383334694 1.000000000 +Se S + 0.140497425 1.000000000 +Se S + 0.046832475 1.000000000 +Se P + 2815.350056600 0.002556903 + 666.925582980 0.020874027 + 214.342131880 0.098772096 + 80.246687942 0.284718212 + 32.251081288 0.450035849 + 13.106432562 0.244160911 +Se P + 53.366108516 -0.021558456 + 8.182777720 0.326623106 + 3.623994567 0.577404993 + 1.634159140 0.343013208 +Se P + 0.584183202 1.000000000 +Se P + 0.239662693 1.000000000 +Se P + 0.088785135 1.000000000 +Se P + 0.029595045 1.000000000 +Se D + 151.829102790 0.009397028 + 44.839992523 0.064086504 + 16.328999510 0.218342380 + 6.430505761 0.403147896 + 2.504802517 0.419664915 +Se D + 0.902711484 1.000000000 +Se D + 0.476836130 1.000000000 +Se D + 0.185351600 1.000000000 +Se F + 0.488669050 1.000000000 +#BASIS SET: (18s,14p,8d,1f) -> [7s,6p,4d,1f] +Br S +565073.252560000 0.000236603 +84701.723179000 0.001834833 +19276.271900000 0.009546585 + 5456.428457600 0.038877142 + 1776.950350000 0.127183142 + 639.193982760 0.304376622 + 248.788239610 0.444909405 + 98.678305494 0.243816431 +Br S + 606.078245680 -0.026527159 + 188.455984840 -0.124845848 + 31.497144506 0.564686836 + 13.736008320 0.555552686 +Br S + 21.203212766 -0.249409205 + 3.761642018 0.712131197 +Br S + 1.773593396 1.000000000 +Br S + 0.451974137 1.000000000 +Br S + 0.166133771 1.000000000 +Br S + 0.055377924 1.000000000 +Br P + 3019.695572300 0.002497105 + 715.354811260 0.020419268 + 229.983287510 0.096897148 + 86.167844615 0.280539013 + 34.667870802 0.446063905 + 14.113870307 0.244100739 +Br P + 57.085653082 -0.021855951 + 8.819384584 0.327070753 + 3.934030287 0.578552295 + 1.799883038 0.335709877 +Br P + 0.668994105 1.000000000 +Br P + 0.271362382 1.000000000 +Br P + 0.100837902 1.000000000 +Br P + 0.033612634 1.000000000 +Br D + 168.853702570 0.008966398 + 49.977949919 0.062062059 + 18.274913338 0.214747324 + 7.245569463 0.403353367 + 2.856231503 0.422088131 +Br D + 1.045962114 1.000000000 +Br D + 0.568656550 1.000000000 +Br D + 0.220314900 1.000000000 +Br F + 0.570833120 1.000000000 +#BASIS SET: (18s,14p,8d,1f) -> [7s,6p,4d,1f] +Kr S +600250.975750000 0.000237406 +89976.650781000 0.001841024 +20476.814225000 0.009579558 + 5796.155407800 0.039020650 + 1887.591319600 0.127726456 + 679.114585190 0.305965213 + 264.382445110 0.448574744 + 104.883685740 0.247229573 +Kr S + 641.473707640 -0.026745280 + 199.575248200 -0.125711226 + 33.545462954 0.564837364 + 14.683955144 0.559727655 +Kr S + 22.603101860 -0.252987718 + 4.065068299 0.709921600 +Kr S + 1.961102706 1.000000000 +Kr S + 0.524651480 1.000000000 +Kr S + 0.193323995 1.000000000 +Kr S + 0.064441332 1.000000000 +Kr P + 3232.958961400 0.002488561 + 765.964426940 0.020379007 + 246.339408100 0.096977189 + 92.365283041 0.281999610 + 37.199509551 0.451162544 + 15.172166534 0.249171315 +Kr P + 60.931321698 -0.022173604 + 9.479260065 0.328384628 + 4.256468633 0.581249971 + 1.972931376 0.328635418 +Kr P + 0.763371087 1.000000000 +Kr P + 0.309436255 1.000000000 +Kr P + 0.115697045 1.000000000 +Kr P + 0.038565682 1.000000000 +Kr D + 186.417609040 0.008612028 + 55.274124345 0.060394406 + 20.283219120 0.211813319 + 8.088453698 0.403662934 + 3.221403385 0.424028607 +Kr D + 1.195217010 1.000000000 +Kr D + 0.648000000 1.000000000 +Kr D + 0.251000000 1.000000000 +Kr F + 0.628000000 1.000000000 +#BASIS SET: (8s,8p,3d,1f) -> [7s,5p,3d,1f] +Rb S + 7.474461804 0.269978664 + 6.729618059 -0.426292518 +Rb S + 2.781664000 1.000000000 +Rb S + 0.534521751 1.000000000 +Rb S + 0.223687930 1.000000000 +Rb S + 0.032410407 1.000000000 +Rb S + 0.014171047 1.000000000 +Rb S + 0.004723682 1.000000000 +Rb P + 5.672064319 0.048114224 + 3.332018396 -0.184851314 + 0.801500549 0.428118650 + 0.363022202 0.586731654 +Rb P + 0.157339244 1.000000000 +Rb P + 0.040000000 1.000000000 +Rb P + 0.016000000 1.000000000 +Rb P + 0.005333333 1.000000000 +Rb D + 0.259078670 1.000000000 +Rb D + 0.042507438 1.000000000 +Rb D + 0.011909277 1.000000000 +Rb F + 0.852450000 1.000000000 +#BASIS SET: (8s,8p,5d,1f) -> [7s,5p,3d,1f] +Sr S + 10.000000000 -0.185305503 + 8.500000000 0.339703554 +Sr S + 3.005704886 1.000000000 +Sr S + 0.611612876 1.000000000 +Sr S + 0.273938412 1.000000000 +Sr S + 0.057435565 1.000000000 +Sr S + 0.023338199 1.000000000 +Sr S + 0.007779400 1.000000000 +Sr P + 7.588307787 0.033731690 + 3.673130739 -0.205231850 + 0.904966185 0.492099727 + 0.433102564 0.621052965 +Sr P + 0.202221690 1.000000000 +Sr P + 0.072000000 1.000000000 +Sr P + 0.025000000 1.000000000 +Sr P + 0.008333333 1.000000000 +Sr D + 3.618081000 -0.007501000 + 0.996656000 0.108098000 + 0.390735000 0.278540000 +Sr D + 0.122770000 1.000000000 +Sr D + 0.036655000 1.000000000 +Sr F + 0.995400000 1.000000000 +#BASIS SET: (8s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g] +Y S + 10.000000000 -0.174876868 + 8.500000000 0.341523451 +Y S + 3.365390545 1.000000000 +Y S + 0.688606794 1.000000000 +Y S + 0.311915029 1.000000000 +Y S + 0.070326043 1.000000000 +Y S + 0.027733859 1.000000000 +Y S + 0.009244620 1.000000000 +Y P + 8.055409362 0.036410979 + 4.016345875 -0.208725725 + 1.023291540 0.489569293 + 0.498435616 0.606119438 +Y P + 0.233076618 1.000000000 +Y P + 0.080000000 1.000000000 +Y P + 0.027000000 1.000000000 +Y P + 0.009000000 1.000000000 +Y D + 3.903083306 -0.009820979 + 1.136323430 0.191836297 + 0.456170439 0.405977885 +Y D + 0.174709507 1.000000000 +Y D + 0.061978797 1.000000000 +Y F + 0.386110000 1.000000000 +Y F + 0.107660000 1.000000000 +Y G + 0.111490000 1.000000000 +#BASIS SET: (8s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g] +Zr S + 11.000000000 -0.190755953 + 9.500000000 0.338955888 +Zr S + 3.638366776 1.000000000 +Zr S + 0.768220267 1.000000000 +Zr S + 0.340368240 1.000000000 +Zr S + 0.075261298 1.000000000 +Zr S + 0.030131405 1.000000000 +Zr S + 0.010043802 1.000000000 +Zr P + 8.606630554 0.040404260 + 4.440097996 -0.211877452 + 1.128102695 0.491642669 + 0.543460763 0.573033707 +Zr P + 0.250224060 1.000000000 +Zr P + 0.085000000 1.000000000 +Zr P + 0.029000000 1.000000000 +Zr P + 0.009666667 1.000000000 +Zr D + 4.556795779 -0.009619057 + 1.290493980 0.205699902 + 0.516469872 0.418313819 +Zr D + 0.193497978 1.000000000 +Zr D + 0.067309810 1.000000000 +Zr F + 0.653220000 1.000000000 +Zr F + 0.182930000 1.000000000 +Zr G + 0.289890000 1.000000000 +#BASIS SET: (8s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g] +Nb S + 12.000000000 -0.202195075 + 10.500000000 0.336401059 +Nb S + 3.927606285 1.000000000 +Nb S + 0.859765433 1.000000000 +Nb S + 0.390740875 1.000000000 +Nb S + 0.086387260 1.000000000 +Nb S + 0.032906200 1.000000000 +Nb S + 0.010968733 1.000000000 +Nb P + 9.205628565 0.043347690 + 4.867963213 -0.213024792 + 1.244215579 0.481021271 + 0.603905903 0.539178590 +Nb P + 0.279676756 1.000000000 +Nb P + 0.090000000 1.000000000 +Nb P + 0.030000000 1.000000000 +Nb P + 0.010000000 1.000000000 +Nb D + 4.617097587 -0.013574477 + 1.566343848 0.203743105 + 0.669524258 0.429974531 +Nb D + 0.271409469 1.000000000 +Nb D + 0.100544266 1.000000000 +Nb F + 0.918010000 1.000000000 +Nb F + 0.258200000 1.000000000 +Nb G + 0.468290000 1.000000000 +#BASIS SET: (8s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g] +Mo S + 14.000000000 -0.224900434 + 12.500000000 0.331512486 +Mo S + 4.092150180 1.000000000 +Mo S + 0.970536026 1.000000000 +Mo S + 0.442176202 1.000000000 +Mo S + 0.092915024 1.000000000 +Mo S + 0.035016314 1.000000000 +Mo S + 0.011672105 1.000000000 +Mo P + 8.893111792 0.069994449 + 5.468911227 -0.235471419 + 1.354847301 0.463154600 + 0.654948675 0.488201847 +Mo P + 0.304281975 1.000000000 +Mo P + 0.100000000 1.000000000 +Mo P + 0.033000000 1.000000000 +Mo P + 0.011000000 1.000000000 +Mo D + 5.004444550 -0.021587365 + 1.773682332 0.209586801 + 0.769505917 0.437308806 +Mo D + 0.315308789 1.000000000 +Mo D + 0.117543744 1.000000000 +Mo F + 1.180510000 1.000000000 +Mo F + 0.333480000 1.000000000 +Mo G + 0.646700000 1.000000000 +#BASIS SET: (8s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g] +Tc S + 15.000000000 -0.199454089 + 12.910581694 0.336899222 +Tc S + 4.449332116 1.000000000 +Tc S + 1.054840945 1.000000000 +Tc S + 0.479096772 1.000000000 +Tc S + 0.099124163 1.000000000 +Tc S + 0.036882800 1.000000000 +Tc S + 0.012294267 1.000000000 +Tc P + 10.027138011 0.061481603 + 5.846341974 -0.236007294 + 1.496834549 0.477464840 + 0.729346321 0.507315435 +Tc P + 0.339135589 1.000000000 +Tc P + 0.110000000 1.000000000 +Tc P + 0.035000000 1.000000000 +Tc P + 0.011666667 1.000000000 +Tc D + 5.090626870 -0.032176405 + 2.015617851 0.212808025 + 0.881138872 0.444033092 +Tc D + 0.364270948 1.000000000 +Tc D + 0.136784023 1.000000000 +Tc F + 1.440640000 1.000000000 +Tc F + 0.408750000 1.000000000 +Tc G + 0.825100000 1.000000000 +#BASIS SET: (8s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g] +Ru S + 16.000000000 -0.206340029 + 13.910581694 0.335504377 +Ru S + 4.796797141 1.000000000 +Ru S + 1.155542559 1.000000000 +Ru S + 0.524557412 1.000000000 +Ru S + 0.107345726 1.000000000 +Ru S + 0.039432760 1.000000000 +Ru S + 0.013144253 1.000000000 +Ru P + 11.187208671 0.053225073 + 6.247768873 -0.227316621 + 1.627947286 0.478694861 + 0.793264935 0.502133116 +Ru P + 0.367072769 1.000000000 +Ru P + 0.115000000 1.000000000 +Ru P + 0.037000000 1.000000000 +Ru P + 0.012333333 1.000000000 +Ru D + 5.734184662 -0.035266112 + 2.248368629 0.218025022 + 0.983769784 0.447095650 +Ru D + 0.403794456 1.000000000 +Ru D + 0.149786182 1.000000000 +Ru F + 1.707790000 1.000000000 +Ru F + 0.484420000 1.000000000 +Ru G + 1.009300000 1.000000000 +#BASIS SET: (8s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g] +Rh S + 17.000000000 -0.166908031 + 13.910581694 0.342350017 +Rh S + 5.248126529 1.000000000 +Rh S + 1.226257593 1.000000000 +Rh S + 0.539302163 1.000000000 +Rh S + 0.101307304 1.000000000 +Rh S + 0.037124139 1.000000000 +Rh S + 0.012374713 1.000000000 +Rh P + 11.767103631 0.059494859 + 6.748513308 -0.237358535 + 1.750267983 0.490193343 + 0.843211661 0.506239338 +Rh P + 0.382955448 1.000000000 +Rh P + 0.115000000 1.000000000 +Rh P + 0.037000000 1.000000000 +Rh P + 0.012333333 1.000000000 +Rh D + 19.857830136 0.006696078 + 10.061378139 -0.021981738 + 2.261954648 0.379187062 + 0.970988450 0.672899766 +Rh D + 0.383911953 1.000000000 +Rh D + 0.135370269 1.000000000 +Rh F + 1.975070000 1.000000000 +Rh F + 0.560090000 1.000000000 +Rh G + 1.193500000 1.000000000 +#BASIS SET: (8s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g] +Pd S + 18.000000000 -0.166053886 + 14.662134308 0.348999551 +Pd S + 5.638870927 1.000000000 +Pd S + 1.319895325 1.000000000 +Pd S + 0.578179085 1.000000000 +Pd S + 0.103521662 1.000000000 +Pd S + 0.037548443 1.000000000 +Pd S + 0.012516148 1.000000000 +Pd P + 12.552899300 0.061728998 + 7.244449638 -0.241786268 + 1.890594108 0.494532009 + 0.907371688 0.504543626 +Pd P + 0.408772108 1.000000000 +Pd P + 0.115000000 1.000000000 +Pd P + 0.037000000 1.000000000 +Pd P + 0.012333333 1.000000000 +Pd D + 22.357457575 0.003955948 + 10.682526382 -0.014039012 + 2.485823255 0.242194768 + 1.073533390 0.425802833 +Pd D + 0.426138429 1.000000000 +Pd D + 0.150463554 1.000000000 +Pd F + 2.242460000 1.000000000 +Pd F + 0.635750000 1.000000000 +Pd G + 1.377700000 1.000000000 +#BASIS SET: (8s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g] +Ag S + 19.000000000 -0.166001041 + 15.428199933 0.356650959 +Ag S + 6.055350727 1.000000000 +Ag S + 1.416236894 1.000000000 +Ag S + 0.617586359 1.000000000 +Ag S + 0.104741974 1.000000000 +Ag S + 0.037685106 1.000000000 +Ag S + 0.012561702 1.000000000 +Ag P + 13.188180180 0.066928737 + 7.795278914 -0.247352354 + 2.035157191 0.491542802 + 0.980939148 0.497416090 +Ag P + 0.444511800 1.000000000 +Ag P + 0.130000000 1.000000000 +Ag P + 0.041200000 1.000000000 +Ag P + 0.013733333 1.000000000 +Ag D + 25.784397351 0.003564506 + 11.396636755 -0.012984263 + 2.734558136 0.241088265 + 1.187358360 0.424123307 +Ag D + 0.473169106 1.000000000 +Ag D + 0.167460180 1.000000000 +Ag F + 2.510030000 1.000000000 +Ag F + 0.711420000 1.000000000 +Ag G + 1.561900000 1.000000000 +#BASIS SET: (8s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g] +Cd S + 20.000000000 -0.174011969 + 16.309051661 0.371372772 +Cd S + 6.451270990 1.000000000 +Cd S + 1.535004739 1.000000000 +Cd S + 0.689836315 1.000000000 +Cd S + 0.134757210 1.000000000 +Cd S + 0.047416875 1.000000000 +Cd S + 0.015805625 1.000000000 +Cd P + 14.000681404 0.069333063 + 8.309401987 -0.254201037 + 2.202005812 0.492009804 + 1.077924614 0.497021181 +Cd P + 0.501118798 1.000000000 +Cd P + 0.160000000 1.000000000 +Cd P + 0.051600000 1.000000000 +Cd P + 0.017200000 1.000000000 +Cd D + 30.380789793 0.003254512 + 11.474551578 -0.014212075 + 3.050739490 0.249617564 + 1.362202852 0.449056352 +Cd D + 0.563994099 1.000000000 +Cd D + 0.209166865 1.000000000 +Cd F + 2.840010000 1.000000000 +Cd F + 0.820480000 1.000000000 +Cd G + 1.789600000 1.000000000 +#BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f] +In S + 847.792767740 0.000124321 + 72.041054824 0.002360037 + 41.061316522 -0.008558830 + 12.407609713 0.629520325 +In S + 11.640316941 1.554342920 + 6.369564273 0.674924884 +In S + 1.706323635 1.000000000 +In S + 0.786669679 1.000000000 +In S + 0.169651969 1.000000000 +In S + 0.062074859 1.000000000 +In S + 0.020691620 1.000000000 +In P + 268.281366850 0.000115422 + 14.781553782 0.077779830 + 8.804147619 -0.283323895 +In P + 2.371727723 0.478961117 + 1.192706542 0.482938200 + 0.583528120 0.168438837 +In P + 0.232809683 1.000000000 +In P + 0.088674065 1.000000000 +In P + 0.033598828 1.000000000 +In P + 0.011199609 1.000000000 +In D + 94.282575063 0.000436527 + 19.716431102 0.639187531 + 19.600106824 -0.646631156 + 3.564318674 0.211875796 + 1.701780140 0.421293217 + 0.764566155 0.384181277 +In D + 0.318267656 1.000000000 +In D + 0.100000000 1.000000000 +In F + 0.264159910 1.000000000 +In F + 0.900000000 1.000000000 +#BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f] +Sn S + 1577.071593100 0.000170428 + 235.266010780 0.000814671 + 38.206330645 -0.003905790 + 13.097031765 0.532459223 +Sn S + 11.681492759 1.543528728 + 5.964760436 0.764215100 +Sn S + 1.889107074 1.000000000 +Sn S + 0.885140806 1.000000000 +Sn S + 0.205001052 1.000000000 +Sn S + 0.076748551 1.000000000 +Sn S + 0.025582850 1.000000000 +Sn P + 221.557674960 0.000311252 + 21.084021433 0.031108097 + 8.760013852 -0.275715609 +Sn P + 2.591290972 0.459123287 + 1.342680116 0.496828672 + 0.677327358 0.189623778 +Sn P + 0.294187568 1.000000000 +Sn P + 0.118637621 1.000000000 +Sn P + 0.046215751 1.000000000 +Sn P + 0.015405250 1.000000000 +Sn D + 108.332101540 0.000465619 + 23.703936630 0.054063163 + 22.339843906 -0.058928769 + 4.087483403 0.195885009 + 1.973735415 0.423017992 + 0.901582577 0.392527162 +Sn D + 0.382371536 1.000000000 +Sn D + 0.120000000 1.000000000 +Sn F + 0.293928485 1.000000000 +Sn F + 1.000000000 1.000000000 +#BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f] +Sb S + 1612.419993300 0.000285404 + 238.844520970 0.001339378 + 23.998118809 -0.049388155 + 15.193124213 0.433922273 +Sb S + 11.736409733 0.921255200 + 6.525977479 0.792352802 +Sb S + 2.024745187 1.000000000 +Sb S + 0.971134186 1.000000000 +Sb S + 0.242543340 1.000000000 +Sb S + 0.092206608 1.000000000 +Sb S + 0.030735536 1.000000000 +Sb P + 215.683933540 0.000260518 + 16.374479088 0.073728000 + 9.721628335 -0.272300281 +Sb P + 2.798264315 0.464726924 + 1.471104503 0.503642421 + 0.751653853 0.187066663 +Sb P + 0.331686998 1.000000000 +Sb P + 0.139316064 1.000000000 +Sb P + 0.056399308 1.000000000 +Sb P + 0.018799769 1.000000000 +Sb D + 115.903122530 0.000531409 + 30.474233720 0.005941114 + 18.228418239 -0.010563707 + 4.329145665 0.203481773 + 2.129481850 0.427483789 + 0.996826367 0.385395608 +Sb D + 0.433472399 1.000000000 +Sb D + 0.140000000 1.000000000 +Sb F + 0.323697060 1.000000000 +Sb F + 1.100000000 1.000000000 +#BASIS SET: (12s,10p,8d,2f) -> [7s,6p,3d,2f] +Te S + 6213.200165000 0.000173921 + 920.896400170 0.001193359 + 199.280427080 0.003625656 + 24.774233098 -0.059791033 + 14.838199169 0.959432033 +Te S + 12.278761954 0.759424299 + 6.380784553 0.353316895 +Te S + 2.222840521 1.000000000 +Te S + 1.077604344 1.000000000 +Te S + 0.281366490 1.000000000 +Te S + 0.107815733 1.000000000 +Te S + 0.035938578 1.000000000 +Te P + 204.294008520 0.000406054 + 18.208759358 0.060255452 + 9.921102430 -0.274916713 +Te P + 3.144152868 0.431548500 + 1.722088403 0.554030791 + 0.890989457 0.240873112 +Te P + 0.398047196 1.000000000 +Te P + 0.165387852 1.000000000 +Te P + 0.065082696 1.000000000 +Te P + 0.021694232 1.000000000 +Te D + 121.510552490 0.000634906 + 32.968794396 0.006181194 + 19.249862451 -0.008892983 + 4.719840725 0.201598848 + 2.342806142 0.429760490 + 1.113537941 0.382471268 +Te D + 0.492000615 1.000000000 +Te D + 0.160000000 1.000000000 +Te F + 0.382557570 1.000000000 +Te F + 1.850000000 1.000000000 +#BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f] +I S + 5899.579153300 0.000241883 + 898.542387650 0.001547404 + 200.372379120 0.004283668 + 31.418053840 -0.039417936 + 15.645987838 0.960866920 +I S + 11.815741857 0.759615241 + 6.461445829 0.424955018 +I S + 2.383806758 1.000000000 +I S + 1.171208966 1.000000000 +I S + 0.321158758 1.000000000 +I S + 0.123879194 1.000000000 +I S + 0.041293065 1.000000000 +I P + 197.300305470 0.000739512 + 20.061411349 0.066168450 + 9.763146048 -0.285546623 +I P + 12.984316904 -0.049096186 + 3.619950301 0.389144325 + 2.023227309 0.656108173 + 1.036749056 0.318035516 +I P + 0.459378160 1.000000000 +I P + 0.191165329 1.000000000 +I P + 0.074878813 1.000000000 +I P + 0.024959604 1.000000000 +I D + 119.126717450 0.000825960 + 33.404240134 0.006837768 + 17.805918203 -0.010308159 + 4.899051035 0.226704577 + 2.451675311 0.441801139 + 1.182069343 0.367754722 +I D + 0.529231101 1.000000000 +I D + 0.170000000 1.000000000 +I F + 0.441418080 1.000000000 +I F + 2.180000000 1.000000000 +#BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f] +Xe S + 6420.248165600 0.000250922 + 983.545306640 0.001625195 + 219.438813640 0.004603711 + 23.012587807 -0.146987072 + 18.048324490 0.575248703 +Xe S + 11.752550163 0.660384202 + 6.239091720 0.384705247 +Xe S + 2.625721132 1.000000000 +Xe S + 1.290504294 1.000000000 +Xe S + 0.362041851 1.000000000 +Xe S + 0.140698881 1.000000000 +Xe S + 0.046899627 1.000000000 +Xe P + 193.814325450 0.000953948 + 21.725228086 0.057393353 + 9.889160564 -0.279742666 +Xe P + 13.960683826 -0.050950158 + 4.092894710 0.366692118 + 2.254681546 0.726194569 + 1.154659618 0.355558717 +Xe P + 0.523219231 1.000000000 +Xe P + 0.219455698 1.000000000 +Xe P + 0.086158997 1.000000000 +Xe P + 0.028719666 1.000000000 +Xe D + 135.603000380 0.000818735 + 38.727062692 0.006089765 + 15.377328089 -0.009278299 + 5.260253769 0.228907856 + 2.659062742 0.444344071 + 1.293820512 0.360294830 +Xe D + 0.580508301 1.000000000 +Xe D + 0.180000000 1.000000000 +Xe F + 0.496527930 1.000000000 +Xe F + 2.500000000 1.000000000 +#BASIS SET: (8s,7p,3d,1f) -> [6s,4p,3d,1f] +Cs S + 5.877811344 0.128599950 + 4.363153829 -0.346325697 + 1.804847516 0.699306371 +Cs S + 0.374852371 1.000000000 +Cs S + 0.163848588 1.000000000 +Cs S + 0.027230462 1.000000000 +Cs S + 0.011991533 1.000000000 +Cs S + 0.003997178 1.000000000 +Cs P + 4.275185615 0.045723074 + 1.965666336 -0.250199620 + 0.476891952 0.556608501 + 0.215297496 0.582185534 +Cs P + 0.091450850 1.000000000 +Cs P + 0.017592078 1.000000000 +Cs P + 0.005864026 1.000000000 +Cs D + 0.279414715 1.000000000 +Cs D + 0.062419810 1.000000000 +Cs D + 0.015987870 1.000000000 +Cs F + 0.587770000 1.000000000 +#BASIS SET: (8s,8p,5d,1f) -> [7s,5p,3d,1f] +Ba S + 6.000000000 -0.565871748 + 4.982208223 0.975147685 +Ba S + 2.145194391 1.000000000 +Ba S + 0.414861741 1.000000000 +Ba S + 0.192147570 1.000000000 +Ba S + 0.048465890 1.000000000 +Ba S + 0.020138299 1.000000000 +Ba S + 0.006712766 1.000000000 +Ba P + 5.500000000 -0.445863130 + 4.901793834 0.677554798 + 2.614268506 -0.460105550 + 0.479033950 0.687496080 +Ba P + 0.194151387 1.000000000 +Ba P + 0.034917622 1.000000000 +Ba P + 0.016320066 1.000000000 +Ba P + 0.005440022 1.000000000 +Ba D + 0.966315000 -0.908938000 + 0.893828000 0.947240000 + 0.273195000 0.322057000 +Ba D + 0.103891000 1.000000000 +Ba D + 0.035578000 1.000000000 +Ba F + 0.657600000 1.000000000 +#BASIS SET: (8s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g] +La S + 5.087399000 -0.441749525 + 4.270978000 0.858124668 +La S + 2.182365605 1.000000000 +La S + 0.489665338 1.000000000 +La S + 0.233016753 1.000000000 +La S + 0.055719523 1.000000000 +La S + 0.022854709 1.000000000 +La S + 0.007618236 1.000000000 +La P + 6.000000000 -0.011397961 + 3.680819162 0.146750385 + 2.326546208 -0.355818192 + 0.643426296 0.458349552 +La P + 0.335842820 1.000000000 +La P + 0.165190519 1.000000000 +La P + 0.035400000 1.000000000 +La P + 0.011800000 1.000000000 +La D + 1.267528802 -0.175692740 + 0.893953403 0.251399229 + 0.330957673 0.446032671 +La D + 0.134613775 1.000000000 +La D + 0.051441630 1.000000000 +La F + 0.389410000 1.000000000 +La F + 0.120430000 1.000000000 +La G + 0.179070000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,3g) -> [11s,8p,5d,4f,2g] +Ce S +66920.681000000 0.000005000 + 7142.419000000 0.000062000 + 1149.227900000 0.000408000 + 626.047400000 0.000080000 + 137.281300000 0.003559000 +Ce S + 36.643400000 1.000000000 +Ce S + 25.974200000 1.000000000 +Ce S + 11.885900000 1.000000000 +Ce S + 3.028400000 1.000000000 +Ce S + 1.566400000 1.000000000 +Ce S + 0.593700000 1.000000000 +Ce S + 0.263000000 1.000000000 +Ce S + 0.049000000 1.000000000 +Ce S + 0.020700000 1.000000000 +Ce S + 0.006900000 1.000000000 +Ce P + 1540.614201200 -0.000026957 + 327.036205010 -0.000284723 + 109.603501540 -0.000323448 + 21.538843756 -0.070680313 + 13.193872708 0.248040390 + 3.026944331 -0.258594250 +Ce P + 6.436946386 -0.108095010 + 3.879839818 -0.238033190 + 1.904821817 -0.197360290 +Ce P + 1.344002723 1.000000000 +Ce P + 0.751709891 1.000000000 +Ce P + 0.335820286 1.000000000 +Ce P + 0.136794556 1.000000000 +Ce P + 0.034898393 1.000000000 +Ce P + 0.011632798 1.000000000 +Ce D + 367.715700000 0.000120000 + 109.879800000 0.000991000 + 36.021100000 0.007778000 + 14.763700000 -0.062958000 + 7.328100000 0.180342000 + 3.944100000 0.432529000 +Ce D + 2.020200000 1.000000000 +Ce D + 0.964900000 1.000000000 +Ce D + 0.327300000 1.000000000 +Ce D + 0.103200000 1.000000000 +Ce F + 123.482100000 0.001566000 + 43.988100000 0.018101000 + 19.451800000 0.076157000 + 8.601300000 0.192683000 + 3.804900000 0.324332000 +Ce F + 1.617600000 1.000000000 +Ce F + 0.636400000 1.000000000 +Ce F + 0.216400000 1.000000000 +Ce G + 9.203420000 0.039630000 + 1.789720000 0.386040000 +Ce G + 0.371100000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,3g) -> [11s,8p,5d,4f,2g] +Pr S +66920.681000000 0.000008000 +10906.625000000 0.000050000 + 2635.414700000 0.000243000 + 713.905100000 0.000876000 + 140.013900000 0.004176000 +Pr S + 38.128000000 1.000000000 +Pr S + 26.985500000 1.000000000 +Pr S + 12.495900000 1.000000000 +Pr S + 3.187800000 1.000000000 +Pr S + 1.645100000 1.000000000 +Pr S + 0.618500000 1.000000000 +Pr S + 0.273100000 1.000000000 +Pr S + 0.050600000 1.000000000 +Pr S + 0.021200000 1.000000000 +Pr S + 0.007066667 1.000000000 +Pr P + 1542.427753000 -0.000039139 + 334.969076230 -0.000390552 + 109.623432400 -0.000894065 + 22.183078862 -0.070604727 + 13.658163200 0.247475886 + 3.033195371 -0.257762599 +Pr P + 6.604743388 -0.108340934 + 3.969554971 -0.240274659 + 1.887607541 -0.197180698 +Pr P + 1.157404201 1.000000000 +Pr P + 0.707036623 1.000000000 +Pr P + 0.323764827 1.000000000 +Pr P + 0.132702885 1.000000000 +Pr P + 0.035682474 1.000000000 +Pr P + 0.011894158 1.000000000 +Pr D + 355.961500000 0.000193000 + 107.141400000 0.001545000 + 37.556200000 0.009004000 + 15.085900000 -0.047296000 + 7.383200000 0.202337000 + 3.979500000 0.435374000 +Pr D + 2.046900000 1.000000000 +Pr D + 0.979400000 1.000000000 +Pr D + 0.329600000 1.000000000 +Pr D + 0.102600000 1.000000000 +Pr F + 124.508300000 0.001885000 + 44.583700000 0.020949000 + 19.873100000 0.085208000 + 8.910200000 0.205312000 + 3.997700000 0.333403000 +Pr F + 1.728500000 1.000000000 +Pr F + 0.693600000 1.000000000 +Pr F + 0.241800000 1.000000000 +Pr G + 10.214060000 0.049090000 + 2.118860000 0.420100000 +Pr G + 0.409530000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,3g) -> [11s,8p,5d,4f,2g] +Nd S +67945.590000000 0.000015000 + 9404.408300000 0.000125000 + 2084.317700000 0.000610000 + 586.989500000 0.001773000 + 142.940600000 0.005392000 +Nd S + 39.672200000 1.000000000 +Nd S + 28.087800000 1.000000000 +Nd S + 13.056900000 1.000000000 +Nd S + 3.351400000 1.000000000 +Nd S + 1.724700000 1.000000000 +Nd S + 0.642700000 1.000000000 +Nd S + 0.282800000 1.000000000 +Nd S + 0.051900000 1.000000000 +Nd S + 0.021700000 1.000000000 +Nd S + 0.007233333 1.000000000 +Nd P + 1541.915297800 -0.000071997 + 335.402890490 -0.000586317 + 106.742033220 -0.001700991 + 22.896710196 -0.072558323 + 14.200399316 0.246957030 + 3.086739442 -0.259215150 +Nd P + 6.710359634 -0.108813310 + 4.155036767 -0.240766540 + 1.992922250 -0.190496090 +Nd P + 1.187497872 1.000000000 +Nd P + 0.652593397 1.000000000 +Nd P + 0.293622981 1.000000000 +Nd P + 0.117476924 1.000000000 +Nd P + 0.032216083 1.000000000 +Nd P + 0.010738694 1.000000000 +Nd D + 350.961200000 0.000282000 + 105.962100000 0.002222000 + 38.470400000 0.011016000 + 15.482600000 -0.031804000 + 7.426000000 0.223994000 + 3.999600000 0.436874000 +Nd D + 2.064200000 1.000000000 +Nd D + 0.989800000 1.000000000 +Nd D + 0.337000000 1.000000000 +Nd D + 0.105100000 1.000000000 +Nd F + 126.084500000 0.002172000 + 45.167900000 0.023585000 + 20.170000000 0.094142000 + 9.099900000 0.217456000 + 4.108500000 0.339612000 +Nd F + 1.791400000 1.000000000 +Nd F + 0.725800000 1.000000000 +Nd F + 0.256200000 1.000000000 +Nd G + 10.762250000 0.068980000 + 2.295570000 0.525920000 +Nd G + 0.431220000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,3g) -> [11s,8p,5d,4f,2g] +Pm S +69642.715000000 0.000029000 +10512.976000000 0.000217000 + 2302.557800000 0.001136000 + 604.176200000 0.003688000 + 155.762300000 0.007763000 +Pm S + 43.085200000 1.000000000 +Pm S + 27.874400000 1.000000000 +Pm S + 13.739500000 1.000000000 +Pm S + 3.486900000 1.000000000 +Pm S + 1.786000000 1.000000000 +Pm S + 0.665900000 1.000000000 +Pm S + 0.291900000 1.000000000 +Pm S + 0.053000000 1.000000000 +Pm S + 0.022100000 1.000000000 +Pm S + 0.007366667 1.000000000 +Pm P + 1541.876396500 -0.000097814 + 336.040089620 -0.000780602 + 106.566230430 -0.002306938 + 23.811447991 -0.074414778 + 14.908551039 0.244963950 + 3.174916471 -0.263478890 +Pm P + 6.823790513 -0.108902620 + 4.230793083 -0.237185790 + 1.861962996 -0.192817280 +Pm P + 0.977603782 1.000000000 +Pm P + 0.481312993 1.000000000 +Pm P + 0.226826336 1.000000000 +Pm P + 0.083616939 1.000000000 +Pm P + 0.029345375 1.000000000 +Pm P + 0.009781792 1.000000000 +Pm D + 341.806000000 0.000435000 + 102.941800000 0.003420000 + 38.223400000 0.014991000 + 16.124600000 -0.011413000 + 7.424300000 0.242763000 + 4.017700000 0.431309000 +Pm D + 2.088400000 1.000000000 +Pm D + 1.004100000 1.000000000 +Pm D + 0.343700000 1.000000000 +Pm D + 0.107200000 1.000000000 +Pm F + 126.651600000 0.002610000 + 45.667200000 0.027331000 + 20.494900000 0.102934000 + 9.310300000 0.227274000 + 4.235100000 0.343131000 +Pm F + 1.860400000 1.000000000 +Pm F + 0.758500000 1.000000000 +Pm F + 0.269200000 1.000000000 +Pm G + 11.272420000 0.068120000 + 2.474940000 0.457440000 +Pm G + 0.451870000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,3g) -> [11s,8p,5d,4f,2g] +Sm S +70078.171000000 0.000097000 +10598.384000000 0.000730000 + 2413.866000000 0.003523000 + 677.403100000 0.010873000 + 208.507300000 0.017824000 +Sm S + 39.366300000 1.000000000 +Sm S + 27.987500000 1.000000000 +Sm S + 14.342600000 1.000000000 +Sm S + 3.612800000 1.000000000 +Sm S + 1.845200000 1.000000000 +Sm S + 0.687500000 1.000000000 +Sm S + 0.300100000 1.000000000 +Sm S + 0.053900000 1.000000000 +Sm S + 0.022400000 1.000000000 +Sm S + 0.007466667 1.000000000 +Sm P + 1545.817295100 -0.000140938 + 358.330975270 -0.001049758 + 105.410950060 -0.003804701 + 24.323692819 -0.075758385 + 15.330016786 0.244715630 + 3.277703029 -0.259778210 +Sm P + 7.387134502 -0.109779150 + 4.382434651 -0.243114730 + 1.920435260 -0.186527450 +Sm P + 1.052115283 1.000000000 +Sm P + 0.505323200 1.000000000 +Sm P + 0.227452196 1.000000000 +Sm P + 0.076702409 1.000000000 +Sm P + 0.027281849 1.000000000 +Sm P + 0.009093950 1.000000000 +Sm D + 398.015400000 0.000433000 + 115.546600000 0.003852000 + 41.893700000 0.017324000 + 20.774300000 0.005743000 + 7.530400000 0.259983000 + 4.045400000 0.431478000 +Sm D + 2.101200000 1.000000000 +Sm D + 1.010500000 1.000000000 +Sm D + 0.347500000 1.000000000 +Sm D + 0.108300000 1.000000000 +Sm F + 127.186300000 0.003050000 + 45.939600000 0.031145000 + 20.623400000 0.113624000 + 9.385500000 0.240128000 + 4.279000000 0.347652000 +Sm F + 1.888300000 1.000000000 +Sm F + 0.774800000 1.000000000 +Sm F + 0.277600000 1.000000000 +Sm G + 11.581390000 0.083960000 + 2.585680000 0.498690000 +Sm G + 0.463770000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,3g) -> [11s,8p,5d,4f,2g] +Eu S +70059.420000000 0.000097000 +10776.235000000 0.000707000 + 2482.490100000 0.003362000 + 702.152600000 0.010206000 + 216.792600000 0.016597000 +Eu S + 41.495000000 1.000000000 +Eu S + 29.496900000 1.000000000 +Eu S + 15.030900000 1.000000000 +Eu S + 3.777200000 1.000000000 +Eu S + 1.921900000 1.000000000 +Eu S + 0.713100000 1.000000000 +Eu S + 0.309700000 1.000000000 +Eu S + 0.054900000 1.000000000 +Eu S + 0.022700000 1.000000000 +Eu S + 0.007566667 1.000000000 +Eu P + 1545.478896900 -0.000214777 + 348.797622130 -0.001680310 + 105.529435290 -0.005734885 + 25.617997454 -0.075899903 + 15.784430330 0.244683270 + 3.385287124 -0.263079230 +Eu P + 7.494030111 -0.109834160 + 4.543809397 -0.243117060 + 2.014474222 -0.186134060 +Eu P + 1.108388652 1.000000000 +Eu P + 0.511426489 1.000000000 +Eu P + 0.225614153 1.000000000 +Eu P + 0.076000181 1.000000000 +Eu P + 0.027117030 1.000000000 +Eu P + 0.009039010 1.000000000 +Eu D + 389.084100000 0.000534000 + 117.760200000 0.004258000 + 44.986900000 0.017160000 + 22.859900000 0.012427000 + 7.833100000 0.270416000 + 4.113400000 0.445272000 +Eu D + 2.099900000 1.000000000 +Eu D + 1.004300000 1.000000000 +Eu D + 0.342200000 1.000000000 +Eu D + 0.105100000 1.000000000 +Eu F + 128.234100000 0.003424000 + 46.268500000 0.034313000 + 20.736600000 0.123194000 + 9.447900000 0.251824000 + 4.314900000 0.351292000 +Eu F + 1.912100000 1.000000000 +Eu F + 0.789700000 1.000000000 +Eu F + 0.285900000 1.000000000 +Eu G + 11.831450000 0.125580000 + 2.680670000 0.667090000 +Eu G + 0.475160000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,3g) -> [11s,8p,5d,4f,2g] +Gd S +70672.982000000 0.000135000 +10580.420000000 0.001006000 + 2467.219600000 0.004605000 + 710.305500000 0.013577000 + 223.693400000 0.020915000 +Gd S + 42.884500000 1.000000000 +Gd S + 30.595200000 1.000000000 +Gd S + 15.792300000 1.000000000 +Gd S + 3.959800000 1.000000000 +Gd S + 2.007700000 1.000000000 +Gd S + 0.749400000 1.000000000 +Gd S + 0.324100000 1.000000000 +Gd S + 0.057800000 1.000000000 +Gd S + 0.023700000 1.000000000 +Gd S + 0.007900000 1.000000000 +Gd P + 1547.517682800 -0.000274844 + 341.043553630 -0.002202752 + 100.448088110 -0.007499333 + 25.638724200 -0.075632912 + 15.897630316 0.244489290 + 3.564330865 -0.264001630 +Gd P + 8.379335290 -0.110168490 + 4.756746502 -0.243102560 + 2.115543770 -0.185897560 +Gd P + 1.237824247 1.000000000 +Gd P + 0.578749864 1.000000000 +Gd P + 0.252957152 1.000000000 +Gd P + 0.078345762 1.000000000 +Gd P + 0.028325755 1.000000000 +Gd P + 0.009441918 1.000000000 +Gd D + 406.099400000 0.000655000 + 122.420500000 0.005341000 + 46.367900000 0.022180000 + 20.728900000 0.029630000 + 7.977300000 0.288270000 + 4.117500000 0.449678000 +Gd D + 2.078300000 1.000000000 +Gd D + 0.988800000 1.000000000 +Gd D + 0.338900000 1.000000000 +Gd D + 0.103700000 1.000000000 +Gd F + 128.705200000 0.003970000 + 46.564700000 0.038735000 + 20.888200000 0.133958000 + 9.523300000 0.262835000 + 4.347600000 0.353911000 +Gd F + 1.924100000 1.000000000 +Gd F + 0.792600000 1.000000000 +Gd F + 0.285500000 1.000000000 +Gd G + 12.060950000 0.121250000 + 2.740450000 0.609180000 +Gd G + 0.475700000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,3g) -> [11s,8p,5d,4f,2g] +Tb S +72672.982000000 0.000145000 +10989.467000000 0.001081000 + 2527.117500000 0.005061000 + 721.010200000 0.014727000 + 226.918200000 0.022029000 +Tb S + 46.084600000 1.000000000 +Tb S + 30.515700000 1.000000000 +Tb S + 15.763200000 1.000000000 +Tb S + 4.039400000 1.000000000 +Tb S + 2.066000000 1.000000000 +Tb S + 0.749600000 1.000000000 +Tb S + 0.323900000 1.000000000 +Tb S + 0.056100000 1.000000000 +Tb S + 0.023100000 1.000000000 +Tb S + 0.007700000 1.000000000 +Tb P + 1496.740637500 -0.000352522 + 336.672248580 -0.002780294 + 95.107797436 -0.009727200 + 26.173983351 -0.075975214 + 16.574198794 0.244383750 + 3.758977643 -0.263799190 +Tb P + 8.986056749 -0.111957060 + 4.958748516 -0.242193650 + 2.085016885 -0.185697410 +Tb P + 1.311879654 1.000000000 +Tb P + 0.600938291 1.000000000 +Tb P + 0.262723699 1.000000000 +Tb P + 0.079998395 1.000000000 +Tb P + 0.029116324 1.000000000 +Tb P + 0.009705441 1.000000000 +Tb D + 410.830700000 0.000849000 + 123.835500000 0.006937000 + 47.013100000 0.028533000 + 20.298900000 0.050342000 + 8.013800000 0.301633000 + 4.085500000 0.448178000 +Tb D + 2.051600000 1.000000000 +Tb D + 0.983800000 1.000000000 +Tb D + 0.342000000 1.000000000 +Tb D + 0.105800000 1.000000000 +Tb F + 128.966600000 0.004588000 + 46.786100000 0.043563000 + 21.002100000 0.144880000 + 9.577300000 0.272430000 + 4.371600000 0.353652000 +Tb F + 1.934300000 1.000000000 +Tb F + 0.796000000 1.000000000 +Tb F + 0.286600000 1.000000000 +Tb G + 12.266280000 0.140560000 + 2.797070000 0.656180000 +Tb G + 0.477630000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,3g) -> [11s,8p,5d,4f,2g] +Dy S +78529.743000000 0.000138000 +11854.699000000 0.001033000 + 2719.980700000 0.004861000 + 772.403600000 0.014340000 + 242.032000000 0.021620000 +Dy S + 48.356200000 1.000000000 +Dy S + 31.880600000 1.000000000 +Dy S + 16.860900000 1.000000000 +Dy S + 4.215500000 1.000000000 +Dy S + 2.128700000 1.000000000 +Dy S + 0.788900000 1.000000000 +Dy S + 0.338300000 1.000000000 +Dy S + 0.058100000 1.000000000 +Dy S + 0.023800000 1.000000000 +Dy S + 0.007933333 1.000000000 +Dy P + 1358.795571200 -0.000541243 + 314.300769740 -0.003819960 + 96.833600236 -0.011659520 + 26.794921343 -0.071362167 + 16.402756832 0.241609940 + 3.781459695 -0.269278630 +Dy P + 11.024274121 -0.117763040 + 5.416392595 -0.244219500 + 2.067731144 -0.179478910 +Dy P + 1.550887609 1.000000000 +Dy P + 0.700087007 1.000000000 +Dy P + 0.300010638 1.000000000 +Dy P + 0.093510529 1.000000000 +Dy P + 0.032387495 1.000000000 +Dy P + 0.010795832 1.000000000 +Dy D + 409.803200000 0.001046000 + 123.710400000 0.008448000 + 47.097600000 0.033945000 + 20.120200000 0.063313000 + 8.157100000 0.310542000 + 4.147400000 0.443276000 +Dy D + 2.082500000 1.000000000 +Dy D + 0.999800000 1.000000000 +Dy D + 0.320200000 1.000000000 +Dy D + 0.091300000 1.000000000 +Dy F + 129.627400000 0.005252000 + 47.172700000 0.048490000 + 21.158600000 0.154752000 + 9.638100000 0.281170000 + 4.395300000 0.353828000 +Dy F + 1.942600000 1.000000000 +Dy F + 0.798000000 1.000000000 +Dy F + 0.286600000 1.000000000 +Dy G + 12.470860000 0.166420000 + 2.856910000 0.719990000 +Dy G + 0.478230000 1.000000000 +#BASIS SET: (15s,15p,10d,8f,3g) -> [11s,8p,5d,4f,2g] +Ho S +86373.955000000 0.000078000 +13014.200000000 0.000588000 + 2974.241700000 0.002801000 + 840.771000000 0.008364000 + 258.122300000 0.013419000 +Ho S + 49.764800000 1.000000000 +Ho S + 35.546300000 1.000000000 +Ho S + 18.129000000 1.000000000 +Ho S + 4.445600000 1.000000000 +Ho S + 2.217000000 1.000000000 +Ho S + 0.832900000 1.000000000 +Ho S + 0.354400000 1.000000000 +Ho S + 0.059700000 1.000000000 +Ho S + 0.024400000 1.000000000 +Ho S + 0.008133333 1.000000000 +Ho P + 1332.986308200 -0.000698868 + 314.406879310 -0.004744342 + 97.911719435 -0.014164711 + 27.909961603 -0.067658927 + 16.545097311 0.239089171 + 3.933156811 -0.284194529 +Ho P + 11.734112679 -0.129035895 + 5.725958674 -0.228750085 + 2.147425153 -0.177241517 +Ho P + 1.983613463 1.000000000 +Ho P + 0.845992639 1.000000000 +Ho P + 0.359046628 1.000000000 +Ho P + 0.127805821 1.000000000 +Ho P + 0.038623979 1.000000000 +Ho P + 0.012874660 1.000000000 +Ho D + 454.440400000 0.001065000 + 137.412300000 0.008754000 + 52.693600000 0.035896000 + 22.603700000 0.076848000 + 8.780800000 0.292273000 + 4.375200000 0.457092000 +Ho D + 2.102200000 1.000000000 +Ho D + 0.907300000 1.000000000 +Ho D + 0.317200000 1.000000000 +Ho D + 0.097500000 1.000000000 +Ho F + 136.467800000 0.005230000 + 49.569200000 0.048449000 + 22.247100000 0.156208000 + 10.135900000 0.282384000 + 4.618600000 0.353881000 +Ho F + 2.037500000 1.000000000 +Ho F + 0.834300000 1.000000000 +Ho F + 0.297900000 1.000000000 +Ho G + 13.123980000 0.186910000 + 3.033490000 0.781390000 +Ho G + 0.498540000 1.000000000 +#BASIS SET: (15s,16p,10d,8f,3g) -> [11s,9p,5d,4f,2g] +Er S +89904.835000000 0.000063000 +13532.874000000 0.000473000 + 3087.304200000 0.002254000 + 870.187600000 0.006706000 + 263.426200000 0.010882000 +Er S + 52.414100000 1.000000000 +Er S + 37.438700000 1.000000000 +Er S + 18.930000000 1.000000000 +Er S + 4.629300000 1.000000000 +Er S + 2.302800000 1.000000000 +Er S + 0.864600000 1.000000000 +Er S + 0.366100000 1.000000000 +Er S + 0.060500000 1.000000000 +Er S + 0.024700000 1.000000000 +Er S + 0.008233333 1.000000000 +Er P + 1313.719200000 -0.000850857 + 317.626340000 -0.005633212 + 100.720620000 -0.015928060 + 31.085412000 -0.056267936 + 16.701242000 0.234055790 + 4.454461100 -0.308219090 +Er P + 11.957197000 -0.146063000 + 6.112867800 -0.213619970 + 2.370903900 -0.177250880 +Er P + 2.640753600 1.000000000 +Er P + 1.037036400 1.000000000 +Er P + 0.444692240 1.000000000 +Er P + 0.174064370 1.000000000 +Er P + 0.068583627 1.000000000 +Er P + 0.026118405 1.000000000 +Er P + 0.008706135 1.000000000 +Er D + 456.000800000 0.001418000 + 138.152300000 0.011586000 + 53.204400000 0.046849000 + 22.681500000 0.104083000 + 8.997100000 0.288434000 + 4.429800000 0.449833000 +Er D + 2.115400000 1.000000000 +Er D + 0.909200000 1.000000000 +Er D + 0.311000000 1.000000000 +Er D + 0.093300000 1.000000000 +Er F + 137.957500000 0.005218000 + 49.673200000 0.048047000 + 22.275400000 0.163634000 + 10.212300000 0.289483000 + 4.658900000 0.353742000 +Er F + 2.055100000 1.000000000 +Er F + 0.840600000 1.000000000 +Er F + 0.299600000 1.000000000 +Er G + 13.283810000 0.202510000 + 3.109120000 0.784350000 +Er G + 0.501840000 1.000000000 +#BASIS SET: (15s,16p,10d,8f,3g) -> [11s,9p,5d,4f,2g] +Tm S +91965.741000000 0.000056000 +13821.718000000 0.000420000 + 3143.939300000 0.002010000 + 882.034800000 0.005931000 + 261.838200000 0.009671000 +Tm S + 55.310800000 1.000000000 +Tm S + 39.507700000 1.000000000 +Tm S + 19.625100000 1.000000000 +Tm S + 4.819500000 1.000000000 +Tm S + 2.395400000 1.000000000 +Tm S + 0.892600000 1.000000000 +Tm S + 0.376500000 1.000000000 +Tm S + 0.061500000 1.000000000 +Tm S + 0.025000000 1.000000000 +Tm S + 0.008333333 1.000000000 +Tm P + 1416.211600000 -0.000955914 + 364.667740000 -0.005585257 + 124.321620000 -0.016181718 + 42.452195000 -0.036559868 + 14.730545000 0.237129420 + 5.448124500 -0.305723410 +Tm P + 11.991772000 -0.152516730 + 9.869823600 -0.203115560 + 2.005392900 -0.196218360 +Tm P + 3.569449400 1.000000000 +Tm P + 1.337966900 1.000000000 +Tm P + 0.579294080 1.000000000 +Tm P + 0.236961100 1.000000000 +Tm P + 0.076512597 1.000000000 +Tm P + 0.028346700 1.000000000 +Tm P + 0.009448900 1.000000000 +Tm D + 462.756300000 0.001590000 + 140.268800000 0.012892000 + 54.038900000 0.051416000 + 22.993700000 0.112703000 + 9.174400000 0.294791000 + 4.498500000 0.446368000 +Tm D + 2.143400000 1.000000000 +Tm D + 0.919500000 1.000000000 +Tm D + 0.313100000 1.000000000 +Tm D + 0.093400000 1.000000000 +Tm F + 139.459200000 0.005980000 + 50.468800000 0.053736000 + 22.646900000 0.172387000 + 10.346700000 0.295552000 + 4.713600000 0.352438000 +Tm F + 2.077300000 1.000000000 +Tm F + 0.849000000 1.000000000 +Tm F + 0.302300000 1.000000000 +Tm G + 13.578740000 0.228210000 + 3.190820000 0.811940000 +Tm G + 0.506610000 1.000000000 +#BASIS SET: (15s,16p,10d,8f,3g) -> [11s,9p,5d,4f,2g] +Yb S +91972.903000000 0.000051000 +13787.371000000 0.000386000 + 3123.613500000 0.001844000 + 871.475400000 0.005356000 + 250.463000000 0.008859000 +Yb S + 58.282700000 1.000000000 +Yb S + 41.630500000 1.000000000 +Yb S + 20.216400000 1.000000000 +Yb S + 4.997200000 1.000000000 +Yb S + 2.482200000 1.000000000 +Yb S + 0.917900000 1.000000000 +Yb S + 0.385300000 1.000000000 +Yb S + 0.061400000 1.000000000 +Yb S + 0.025000000 1.000000000 +Yb S + 0.008333333 1.000000000 +Yb P + 1497.556700000 -0.001018293 + 375.041010000 -0.006091940 + 128.697270000 -0.017077693 + 45.270759000 -0.035655508 + 14.906971000 0.237322260 + 5.645085800 -0.305596890 +Yb P + 12.274108000 -0.152521410 + 10.695631000 -0.202434920 + 2.035978200 -0.196210460 +Yb P + 3.675210600 1.000000000 +Yb P + 1.329696100 1.000000000 +Yb P + 0.553389660 1.000000000 +Yb P + 0.223823500 1.000000000 +Yb P + 0.068350468 1.000000000 +Yb P + 0.025355671 1.000000000 +Yb P + 0.008451890 1.000000000 +Yb D + 469.760600000 0.001984000 + 142.612800000 0.016013000 + 55.126700000 0.063153000 + 23.441500000 0.137800000 + 9.495100000 0.285498000 + 4.579200000 0.438309000 +Yb D + 2.164600000 1.000000000 +Yb D + 0.923800000 1.000000000 +Yb D + 0.310700000 1.000000000 +Yb D + 0.091400000 1.000000000 +Yb F + 142.029300000 0.005957000 + 51.086200000 0.053180000 + 22.874100000 0.178076000 + 10.502500000 0.300600000 + 4.787200000 0.350342000 +Yb F + 2.108800000 1.000000000 +Yb F + 0.860900000 1.000000000 +Yb F + 0.306000000 1.000000000 +Yb G + 13.839970000 0.238290000 + 3.296970000 0.774280000 +Yb G + 0.513260000 1.000000000 +#BASIS SET: (15s,16p,10d,8f,3g) -> [11s,9p,5d,4f,2g] +Lu S +95169.767000000 0.000022000 +15488.403000000 0.000145000 + 3776.233500000 0.000651000 + 1079.050100000 0.002038000 + 268.953800000 0.005127000 +Lu S + 63.467900000 1.000000000 +Lu S + 45.133200000 1.000000000 +Lu S + 21.456800000 1.000000000 +Lu S + 5.348300000 1.000000000 +Lu S + 2.677800000 1.000000000 +Lu S + 1.028700000 1.000000000 +Lu S + 0.440800000 1.000000000 +Lu S + 0.079100000 1.000000000 +Lu S + 0.031300000 1.000000000 +Lu S + 0.010433333 1.000000000 +Lu P + 1500.531731300 -0.001019257 + 382.397489370 -0.005947621 + 132.999696280 -0.016265161 + 46.110032419 -0.035623846 + 15.583529011 0.237091711 + 5.785667702 -0.306709778 +Lu P + 12.333733920 -0.153130311 + 11.080331415 -0.203006649 + 2.034174723 -0.194583613 +Lu P + 3.782336101 1.000000000 +Lu P + 1.368259225 1.000000000 +Lu P + 0.572882056 1.000000000 +Lu P + 0.227931651 1.000000000 +Lu P + 0.081403918 1.000000000 +Lu P + 0.029091072 1.000000000 +Lu P + 0.009697024 1.000000000 +Lu D + 484.527500000 0.002286000 + 146.665500000 0.018629000 + 56.377900000 0.074088000 + 23.671100000 0.161554000 + 9.440100000 0.308091000 + 4.371200000 0.448334000 +Lu D + 1.958000000 1.000000000 +Lu D + 0.727200000 1.000000000 +Lu D + 0.246000000 1.000000000 +Lu D + 0.074400000 1.000000000 +Lu F + 175.155900000 0.004102000 + 62.890900000 0.039086000 + 28.362400000 0.147044000 + 13.247800000 0.271092000 + 6.144000000 0.345665000 +Lu F + 2.762300000 1.000000000 +Lu F + 1.157400000 1.000000000 +Lu F + 0.424400000 1.000000000 +Lu G + 16.904080000 0.198030000 + 4.185260000 0.767410000 +Lu G + 0.700860000 1.000000000 +#BASIS SET: (10s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g] +Hf S + 24.000000000 0.193694486 + 16.000000000 -3.506463078 + 14.400000000 4.308258100 + 10.304504667 -0.910458097 +Hf S + 3.842651082 1.000000000 +Hf S + 0.932960290 1.000000000 +Hf S + 0.426153209 1.000000000 +Hf S + 0.093366560 1.000000000 +Hf S + 0.035532895 1.000000000 +Hf S + 0.011844298 1.000000000 +Hf P + 17.000000000 -0.030316492 + 11.738072097 0.101392797 + 4.920396716 -0.282279247 + 1.125172614 0.520320085 +Hf P + 0.542201141 1.000000000 +Hf P + 0.256594479 1.000000000 +Hf P + 0.065000000 1.000000000 +Hf P + 0.021666667 1.000000000 +Hf D + 3.982062323 -0.042446024 + 1.307798777 0.184092326 + 0.532723103 0.414844235 +Hf D + 0.205649545 1.000000000 +Hf D + 0.073099859 1.000000000 +Hf F + 0.531040000 1.000000000 +Hf F + 0.165370000 1.000000000 +Hf G + 0.290360000 1.000000000 +#BASIS SET: (10s,8p,5d,2f,1g) -> [7s,5p,3d,2f,1g] +Ta S + 24.473650944 0.205903225 + 18.721372549 -0.746707955 + 11.500000000 3.407136390 + 10.350000000 -2.817548761 +Ta S + 3.843618009 1.000000000 +Ta S + 1.020226602 1.000000000 +Ta S + 0.467747819 1.000000000 +Ta S + 0.103231867 1.000000000 +Ta S + 0.038674461 1.000000000 +Ta S + 0.012891487 1.000000000 +Ta P + 17.000000000 -0.032577306 + 12.008186536 0.103362874 + 5.027876058 -0.285265217 + 1.193712418 0.517901412 +Ta P + 0.578897071 1.000000000 +Ta P + 0.272251988 1.000000000 +Ta P + 0.065000000 1.000000000 +Ta P + 0.021666667 1.000000000 +Ta D + 3.973879628 -0.052799311 + 1.452888481 0.185583195 + 0.610429085 0.429590716 +Ta D + 0.242162765 1.000000000 +Ta D + 0.087909318 1.000000000 +Ta F + 0.670660000 1.000000000 +Ta F + 0.210310000 1.000000000 +Ta G + 0.401650000 1.000000000 +#BASIS SET: (9s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g] +W S + 30.000000000 0.322464834 + 27.000000000 -0.466922572 + 13.078045684 0.426995638 +W S + 4.810044972 1.000000000 +W S + 0.984978043 1.000000000 +W S + 0.449104853 1.000000000 +W S + 0.114483529 1.000000000 +W S + 0.041720422 1.000000000 +W S + 0.013906807 1.000000000 +W P + 17.000000000 -0.037817768 + 12.431973432 0.109056738 + 5.158621766 -0.293999550 + 1.280145481 0.515607267 +W P + 0.628567909 1.000000000 +W P + 0.293804236 1.000000000 +W P + 0.065000000 1.000000000 +W P + 0.021666667 1.000000000 +W D + 7.406473732 0.086993963 + 5.902626860 -0.176675400 + 1.298475675 0.551456970 + 0.571535085 0.953135965 +W D + 0.238455266 1.000000000 +W D + 0.091144267 1.000000000 +W F + 0.808240000 1.000000000 +W F + 0.255240000 1.000000000 +W G + 0.512930000 1.000000000 +#BASIS SET: (9s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g] +Re S + 30.000000000 0.317807178 + 27.000000000 -0.464923213 + 13.078045684 0.457236413 +Re S + 5.035271286 1.000000000 +Re S + 1.048270644 1.000000000 +Re S + 0.477087734 1.000000000 +Re S + 0.122258573 1.000000000 +Re S + 0.044007401 1.000000000 +Re S + 0.014669134 1.000000000 +Re P + 18.000000000 -0.026890962 + 12.318606250 0.099711499 + 5.371923450 -0.292893981 + 1.350664675 0.514663014 +Re P + 0.662128168 1.000000000 +Re P + 0.310713852 1.000000000 +Re P + 0.070000000 1.000000000 +Re P + 0.023333333 1.000000000 +Re D + 7.735287767 0.083901799 + 6.094944361 -0.177222587 + 1.387110550 0.552382597 + 0.623240279 0.919801112 +Re D + 0.265173285 1.000000000 +Re D + 0.103210968 1.000000000 +Re F + 0.943860000 1.000000000 +Re F + 0.300180000 1.000000000 +Re G + 0.624220000 1.000000000 +#BASIS SET: (9s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g] +Os S + 30.000000000 0.322130048 + 27.000000000 -0.479229181 + 13.524730005 0.474659468 +Os S + 5.240288347 1.000000000 +Os S + 1.130666125 1.000000000 +Os S + 0.516899669 1.000000000 +Os S + 0.132229535 1.000000000 +Os S + 0.047220319 1.000000000 +Os S + 0.015740106 1.000000000 +Os P + 15.500000000 0.160164634 + 14.000000000 -0.232015204 + 5.545829042 0.297725873 + 1.413950221 -0.542532382 +Os P + 0.681366868 1.000000000 +Os P + 0.309114526 1.000000000 +Os P + 0.052000000 1.000000000 +Os P + 0.017333333 1.000000000 +Os D + 8.294505949 0.069648222 + 6.306039743 -0.164442296 + 1.489010911 0.551545410 + 0.673153906 0.884613703 +Os D + 0.285908052 1.000000000 +Os D + 0.110580121 1.000000000 +Os F + 1.067290000 1.000000000 +Os F + 0.342220000 1.000000000 +Os G + 0.754890000 1.000000000 +#BASIS SET: (9s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g] +Ir S + 30.000000000 0.307979032 + 27.000000000 -0.467263618 + 13.961973911 0.471610031 +Ir S + 5.395697780 1.000000000 +Ir S + 1.214912872 1.000000000 +Ir S + 0.558857438 1.000000000 +Ir S + 0.140979743 1.000000000 +Ir S + 0.050021925 1.000000000 +Ir S + 0.016673975 1.000000000 +Ir P + 15.902664143 -0.162907201 + 14.415830698 0.234832130 + 5.759760899 -0.303053372 + 1.500891311 0.555129821 +Ir P + 0.723480360 1.000000000 +Ir P + 0.327859803 1.000000000 +Ir P + 0.056000000 1.000000000 +Ir P + 0.018666667 1.000000000 +Ir D + 8.632169250 0.075000100 + 6.589819230 -0.173269652 + 1.580837966 0.550651969 + 0.718278349 0.852736414 +Ir D + 0.305718520 1.000000000 +Ir D + 0.118270719 1.000000000 +Ir F + 1.188570000 1.000000000 +Ir F + 0.384260000 1.000000000 +Ir G + 0.885560000 1.000000000 +#BASIS SET: (9s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g] +Pt S + 30.000000000 0.271482639 + 27.000000000 -0.422267588 + 14.408318564 0.443615820 +Pt S + 5.533578801 1.000000000 +Pt S + 1.298643822 1.000000000 +Pt S + 0.587593931 1.000000000 +Pt S + 0.138455873 1.000000000 +Pt S + 0.049204460 1.000000000 +Pt S + 0.016401487 1.000000000 +Pt P + 15.500000000 -0.156727186 + 14.000000000 0.238534130 + 6.116121234 -0.310413797 + 1.571558638 0.564735251 +Pt P + 0.751325108 1.000000000 +Pt P + 0.333064668 1.000000000 +Pt P + 0.057000000 1.000000000 +Pt P + 0.019000000 1.000000000 +Pt D + 8.320793761 0.062945799 + 7.420722652 -0.090271847 + 1.657041064 0.168125264 + 0.739435700 0.250454170 +Pt D + 0.305108560 1.000000000 +Pt D + 0.113504053 1.000000000 +Pt F + 1.307710000 1.000000000 +Pt F + 0.426300000 1.000000000 +Pt G + 1.016230000 1.000000000 +#BASIS SET: (9s,8p,6d,2f,1g) -> [7s,5p,3d,2f,1g] +Au S + 30.000000000 0.207492311 + 27.000000000 -0.332678934 + 14.746824331 0.383028180 +Au S + 5.601724894 1.000000000 +Au S + 1.387416244 1.000000000 +Au S + 0.629230320 1.000000000 +Au S + 0.140275176 1.000000000 +Au S + 0.049379414 1.000000000 +Au S + 0.016459805 1.000000000 +Au P + 15.500000000 0.150017119 + 14.000000000 -0.236098132 + 6.422736820 0.314588969 + 1.659560168 -0.572796704 +Au P + 0.794029140 1.000000000 +Au P + 0.351251554 1.000000000 +Au P + 0.045000000 1.000000000 +Au P + 0.015000000 1.000000000 +Au D + 9.552409866 0.040145560 + 7.269888694 -0.093690907 + 1.774649679 0.317462823 + 0.799605411 0.467951925 +Au D + 0.332522794 1.000000000 +Au D + 0.124451331 1.000000000 +Au F + 1.424690000 1.000000000 +Au F + 0.468340000 1.000000000 +Au G + 1.146900000 1.000000000 +#BASIS SET: (9s,9p,6d,2f,1g) -> [7s,6p,3d,2f,1g] +Hg S + 48.013786990 0.005800816 + 21.239875095 -0.173281652 + 15.876100879 0.364166850 +Hg S + 5.518053182 1.000000000 +Hg S + 1.509914548 1.000000000 +Hg S + 0.706834822 1.000000000 +Hg S + 0.162662656 1.000000000 +Hg S + 0.056960589 1.000000000 +Hg S + 0.018986863 1.000000000 +Hg P + 17.500000000 -0.086457187 + 15.252594855 0.153273182 + 6.440471517 -0.302749552 + 1.818015992 0.543612850 +Hg P + 0.900679818 1.000000000 +Hg P + 0.413045401 1.000000000 +Hg P + 0.118457027 1.000000000 +Hg P + 0.036087619 1.000000000 +Hg P + 0.012029206 1.000000000 +Hg D + 10.028197701 0.039922353 + 7.592066149 -0.094774231 + 1.914425612 0.311641575 + 0.886415521 0.455670784 +Hg D + 0.381542353 1.000000000 +Hg D + 0.148807401 1.000000000 +Hg F + 1.552170000 1.000000000 +Hg F + 0.524310000 1.000000000 +Hg G + 1.289500000 1.000000000 +#BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f] +Tl S + 729.650381450 0.000136728 + 46.665548707 0.006044344 + 20.970448726 -0.200220667 + 14.149588677 0.408016785 +Tl S + 20.730134285 -0.071861136 + 6.152763131 0.980575084 +Tl S + 1.575732448 1.000000000 +Tl S + 0.749801695 1.000000000 +Tl S + 0.195368162 1.000000000 +Tl S + 0.070878767 1.000000000 +Tl S + 0.023626256 1.000000000 +Tl P + 15.383852616 0.617179492 + 14.814929544 -0.728592352 + 6.726125366 0.404381954 +Tl P + 1.962618215 0.431576612 + 1.033185785 0.392304039 + 0.538374460 0.140074068 +Tl P + 0.244466117 1.000000000 +Tl P + 0.090785377 1.000000000 +Tl P + 0.033401321 1.000000000 +Tl P + 0.011133774 1.000000000 +Tl D + 57.606819928 0.000160548 + 9.736886667 0.024456562 + 6.925620168 -0.069914775 + 2.139623073 0.194962695 + 1.083618711 0.297316297 + 0.523562982 0.237287081 +Tl D + 0.238423094 1.000000000 +Tl D + 0.095000000 1.000000000 +Tl F + 0.284350000 1.000000000 +Tl F + 0.950000000 1.000000000 +#BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f] +Pb S + 591.611243700 0.000221265 + 46.757232559 0.005696196 + 20.746462696 -0.213740638 + 14.610796419 0.405026206 +Pb S + 20.222637612 -0.083541883 + 6.476732487 0.979108924 +Pb S + 1.660060093 1.000000000 +Pb S + 0.804316550 1.000000000 +Pb S + 0.226270390 1.000000000 +Pb S + 0.084014531 1.000000000 +Pb S + 0.028004844 1.000000000 +Pb P + 15.189102118 0.619523036 + 14.693144415 -0.724984971 + 6.870589005 0.376800080 +Pb P + 2.202142612 0.401962848 + 1.220912512 0.460581319 + 0.633675598 0.193676554 +Pb P + 0.282028371 1.000000000 +Pb P + 0.113333757 1.000000000 +Pb P + 0.043948707 1.000000000 +Pb P + 0.014649569 1.000000000 +Pb D + 61.315369628 0.000338708 + 12.372195840 0.013788684 + 6.925494498 -0.075979608 + 2.331953994 0.281137843 + 1.210873000 0.444745123 + 0.600904785 0.353268744 +Pb D + 0.281358698 1.000000000 +Pb D + 0.115000000 1.000000000 +Pb F + 0.289620000 1.000000000 +Pb F + 1.000000000 1.000000000 +#BASIS SET: (11s,10p,8d,2f) -> [7s,6p,3d,2f] +Bi S + 716.414353100 0.000312543 + 83.806059047 0.001762477 + 21.116962853 -0.219109834 + 15.491448187 0.404112249 +Bi S + 23.239855029 -0.068255759 + 6.647425500 0.978880465 +Bi S + 1.761774401 1.000000000 +Bi S + 0.872528660 1.000000000 +Bi S + 0.256188960 1.000000000 +Bi S + 0.097073913 1.000000000 +Bi S + 0.032357971 1.000000000 +Bi P + 15.249644669 0.745603560 + 14.846176053 -0.855786373 + 7.063682678 0.401491596 +Bi P + 2.588125562 0.355427296 + 1.502020850 0.639769919 + 0.767327244 0.323327738 +Bi P + 0.327976490 1.000000000 +Bi P + 0.138203360 1.000000000 +Bi P + 0.055137331 1.000000000 +Bi P + 0.018379110 1.000000000 +Bi D + 66.404481948 0.000381029 + 13.858426961 0.010746152 + 7.065451900 -0.071947647 + 2.525214404 0.261959750 + 1.341958500 0.425947500 + 0.683409410 0.336803256 +Bi D + 0.329347554 1.000000000 +Bi D + 0.140000000 1.000000000 +Bi F + 0.312710000 1.000000000 +Bi F + 1.050000000 1.000000000 +#BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f] +Po S + 6744.821176500 0.000076892 + 744.418925320 0.000712848 + 131.040293090 0.002205758 + 19.662021030 -0.643647137 + 16.623025609 0.919971505 +Po S + 23.094002965 -0.070404410 + 6.970739838 0.978865401 +Po S + 1.849737759 1.000000000 +Po S + 0.930829993 1.000000000 +Po S + 0.286730265 1.000000000 +Po S + 0.109792122 1.000000000 +Po S + 0.036597374 1.000000000 +Po P + 253.990244970 0.000083876 + 9.871271875 0.245727105 + 7.448989350 -0.442977637 +Po P + 8.902739541 -0.137982504 + 5.741466747 0.263040053 + 1.989632982 0.662258462 + 0.947032108 0.395470519 +Po P + 0.370711363 1.000000000 +Po P + 0.155547061 1.000000000 +Po P + 0.061173721 1.000000000 +Po P + 0.020391240 1.000000000 +Po D + 67.943077046 0.000489191 + 14.914219894 0.010157121 + 7.297394831 -0.069943263 + 2.682678440 0.262447307 + 1.437414301 0.427023615 + 0.739037974 0.325024355 +Po D + 0.358381533 1.000000000 +Po D + 0.150000000 1.000000000 +Po F + 0.332750000 1.000000000 +Po F + 1.400000000 1.000000000 +#BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f] +At S + 3635.980935600 0.000125715 + 537.641298230 0.000759509 + 91.600030756 0.002579098 + 20.200005804 -0.547721877 + 16.893873824 0.784175078 +At S + 18.177216938 -0.130236270 + 7.231785208 0.964735667 +At S + 1.949619974 1.000000000 +At S + 0.992266952 1.000000000 +At S + 0.319571789 1.000000000 +At S + 0.123425398 1.000000000 +At S + 0.041141799 1.000000000 +At P + 216.815189280 0.000169753 + 10.592298115 0.226837558 + 7.459658543 -0.473368484 +At P + 8.948415647 -0.150129535 + 5.969459246 0.270481418 + 2.109908821 0.636712177 + 1.023637037 0.380574726 +At P + 0.421863566 1.000000000 +At P + 0.177571323 1.000000000 +At P + 0.069670887 1.000000000 +At P + 0.023223629 1.000000000 +At D + 70.619633393 0.000599740 + 16.212096478 0.009344595 + 7.360740148 -0.070748414 + 2.930905259 0.240373661 + 1.608541482 0.418413726 + 0.841941627 0.328326510 +At D + 0.413356780 1.000000000 +At D + 0.174000000 1.000000000 +At F + 0.374080000 1.000000000 +At F + 1.800000000 1.000000000 +#BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f] +Rn S + 5187.744246800 0.000160970 + 768.144912070 0.001050821 + 159.351820650 0.002737544 + 21.863432724 -0.550459049 + 18.388689978 0.783213739 +Rn S + 24.816226448 -0.082636797 + 7.292330168 1.092625600 +Rn S + 2.085043717 1.000000000 +Rn S + 1.091524595 1.000000000 +Rn S + 0.349157084 1.000000000 +Rn S + 0.136484230 1.000000000 +Rn S + 0.045494743 1.000000000 +Rn P + 194.689187230 0.000262658 + 11.210013525 0.199523026 + 7.529831649 -0.459944796 +Rn P + 9.084500030 -0.230939174 + 6.263148972 0.397476142 + 2.254519373 0.830266938 + 1.118066692 0.514670131 +Rn P + 0.474444926 1.000000000 +Rn P + 0.201723546 1.000000000 +Rn P + 0.079503144 1.000000000 +Rn P + 0.026501048 1.000000000 +Rn D + 75.302723665 0.000735902 + 17.965913830 0.008949083 + 7.374129803 -0.076641664 + 3.229625858 0.229754046 + 1.793784051 0.439914953 + 0.946333197 0.352593952 +Rn D + 0.468604822 1.000000000 +Rn D + 0.200000000 1.000000000 +Rn F + 0.418060000 1.000000000 +Rn F + 2.100000000 1.000000000 \ No newline at end of file From 32145781e989837e8683b836dd3a0690e045bc99 Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Mon, 4 Nov 2024 08:22:55 -0800 Subject: [PATCH 16/35] Fix dump_chk in UCASSCF (fix #2432) --- pyscf/mcscf/chkfile.py | 5 ++--- pyscf/mcscf/test/test_umc1step.py | 8 ++++++++ pyscf/mcscf/umc1step.py | 8 +++++--- 3 files changed, 15 insertions(+), 6 deletions(-) diff --git a/pyscf/mcscf/chkfile.py b/pyscf/mcscf/chkfile.py index 826f10ddbe..73fa255808 100644 --- a/pyscf/mcscf/chkfile.py +++ b/pyscf/mcscf/chkfile.py @@ -59,8 +59,6 @@ def dump_mcscf( mo_coeff = mc.mo_coeff if mo_occ is None: mo_occ = mc.mo_occ - if mo_energy is None: - mo_energy = mc.mo_energy # if ci_vector is None: ci_vector = mc.ci if h5py.is_hdf5(chkfile): @@ -93,7 +91,8 @@ def store(subkey, val): store("ncore", ncore) store("ncas", ncas) store("mo_occ", mo_occ) - store("mo_energy", mo_energy) + if mo_energy is not None: + store("mo_energy", mo_energy) store("casdm1", casdm1) if not mixed_ci: diff --git a/pyscf/mcscf/test/test_umc1step.py b/pyscf/mcscf/test/test_umc1step.py index ab47b23e0d..afbca92483 100644 --- a/pyscf/mcscf/test/test_umc1step.py +++ b/pyscf/mcscf/test/test_umc1step.py @@ -14,6 +14,7 @@ # limitations under the License. import unittest +import tempfile import numpy from pyscf import lib from pyscf import gto @@ -46,6 +47,13 @@ def tearDownModule(): class KnownValues(unittest.TestCase): + def test_ucasscf(self): + with tempfile.NamedTemporaryFile() as f: + mc = mcscf.UCASSCF(m, 4, 4) + mc.chkfile = f.name + mc.run() + self.assertAlmostEqual(mc.e_tot, -75.7460662487894, 6) + def test_with_x2c_scanner(self): mc1 = mcscf.UCASSCF(m, 4, 4).x2c().run() self.assertAlmostEqual(mc1.e_tot, -75.795316854668201, 6) diff --git a/pyscf/mcscf/umc1step.py b/pyscf/mcscf/umc1step.py index 777799028b..00b908166f 100644 --- a/pyscf/mcscf/umc1step.py +++ b/pyscf/mcscf/umc1step.py @@ -327,7 +327,7 @@ def kernel(casscf, mo_coeff, tol=1e-7, conv_tol_grad=None, and (norm_gorb0 < conv_tol_grad and norm_ddm < conv_tol_ddm)): conv = True - if dump_chk: + if dump_chk and casscf.chkfile: casscf.dump_chk(locals()) if callable(callback): @@ -383,8 +383,7 @@ class UCASSCF(ucasci.UCASBase): def __init__(self, mf_or_mol, ncas=0, nelecas=0, ncore=None, frozen=None): ucasci.UCASBase.__init__(self, mf_or_mol, ncas, nelecas, ncore) self.frozen = frozen - - self.chkfile = self._scf.chkfile + self.chkfile = None self.fcisolver.max_cycle = getattr(__config__, 'mcscf_umc1step_UCASSCF_fcisolver_max_cycle', 50) @@ -764,6 +763,9 @@ def dump_chk(self, envs_or_file): if envs is not None: if self.chk_ci: civec = envs['fcivec'] + e_tot = envs['e_tot'] + e_cas = envs['e_cas'] + casdm1 = envs['casdm1'] if 'mo' in envs: mo_coeff = envs['mo'] else: From 74840cdc5a1bbe6e3d67d6e22126a3101a26fdbe Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Mon, 4 Nov 2024 07:59:10 -0800 Subject: [PATCH 17/35] Integer overflow due to the type casting issue in numpy-2.0 (fix #2481) --- pyscf/ao2mo/_ao2mo.py | 2 +- pyscf/df/incore.py | 2 +- pyscf/df/outcore.py | 4 ++-- pyscf/gto/moleintor.py | 2 +- 4 files changed, 5 insertions(+), 5 deletions(-) diff --git a/pyscf/ao2mo/_ao2mo.py b/pyscf/ao2mo/_ao2mo.py index d01ad14229..83a899eb16 100644 --- a/pyscf/ao2mo/_ao2mo.py +++ b/pyscf/ao2mo/_ao2mo.py @@ -73,7 +73,7 @@ def nr_e1fill(intor, sh_range, atm, bas, env, natm = ctypes.c_int(c_atm.shape[0]) nbas = ctypes.c_int(c_bas.shape[0]) ao_loc = make_loc(bas, intor) - nao = ao_loc[-1] + nao = int(ao_loc[-1]) klsh0, klsh1, nkl = sh_range diff --git a/pyscf/df/incore.py b/pyscf/df/incore.py index f1497fa5c6..8710b5ade3 100644 --- a/pyscf/df/incore.py +++ b/pyscf/df/incore.py @@ -155,7 +155,7 @@ def cholesky_eri(mol, auxbasis='weigend+etb', auxmol=None, atm, bas, env = gto.mole.conc_env(mol._atm, mol._bas, mol._env, auxmol._atm, auxmol._bas, auxmol._env) ao_loc = gto.moleintor.make_loc(bas, int3c) - nao = ao_loc[mol.nbas] + nao = int(ao_loc[mol.nbas]) if aosym == 's1': nao_pair = nao * nao diff --git a/pyscf/df/outcore.py b/pyscf/df/outcore.py index 5872d61f9a..98c8f5be17 100644 --- a/pyscf/df/outcore.py +++ b/pyscf/df/outcore.py @@ -146,8 +146,8 @@ def cholesky_eri_b(mol, erifile, auxbasis='weigend+etb', dataname='j3c', atm, bas, env = gto.mole.conc_env(mol._atm, mol._bas, mol._env, auxmol._atm, auxmol._bas, auxmol._env) ao_loc = gto.moleintor.make_loc(bas, int3c) - nao = ao_loc[mol.nbas] - naoaux = ao_loc[-1] - nao + nao = int(ao_loc[mol.nbas]) + naoaux = int(ao_loc[-1] - nao) if aosym == 's1': nao_pair = nao * nao buflen = min(max(int(max_memory*.24e6/8/naoaux/comp), 1), nao_pair) diff --git a/pyscf/gto/moleintor.py b/pyscf/gto/moleintor.py index 4c6a4ce8cf..6072e89f0c 100644 --- a/pyscf/gto/moleintor.py +++ b/pyscf/gto/moleintor.py @@ -594,7 +594,7 @@ def getints4c(intor_name, atm, bas, env, shls_slice=None, comp=1, if aosym == 's8': assert (shls_slice is None) from pyscf.scf import _vhf - nao = ao_loc[-1] + nao = int(ao_loc[-1]) nao_pair = nao*(nao+1)//2 out = numpy.ndarray((nao_pair*(nao_pair+1)//2), buffer=out) if nao_pair == 0: From 6c37a90ca3afbb42c78d86e4954aff28667dcf9d Mon Sep 17 00:00:00 2001 From: Ethan Vo Date: Thu, 24 Oct 2024 13:26:18 -0400 Subject: [PATCH 18/35] Periodic stability analysis update to match with molecular version --- pyscf/pbc/scf/khf.py | 5 +++-- pyscf/pbc/scf/stability.py | 40 +++++++++++++++++++++++++------------- 2 files changed, 29 insertions(+), 16 deletions(-) diff --git a/pyscf/pbc/scf/khf.py b/pyscf/pbc/scf/khf.py index 631e9d28d9..cfff5637e5 100644 --- a/pyscf/pbc/scf/khf.py +++ b/pyscf/pbc/scf/khf.py @@ -786,9 +786,10 @@ def nuc_grad_method(self): def stability(self, internal=getattr(__config__, 'pbc_scf_KSCF_stability_internal', True), external=getattr(__config__, 'pbc_scf_KSCF_stability_external', False), - verbose=None): + verbose=None, + return_status=False): from pyscf.pbc.scf.stability import rhf_stability - return rhf_stability(self, internal, external, verbose) + return rhf_stability(self, internal, external, verbose, return_status) def to_ks(self, xc='HF'): '''Convert to RKS object. diff --git a/pyscf/pbc/scf/stability.py b/pyscf/pbc/scf/stability.py index d5ab114da3..eae9977d8b 100644 --- a/pyscf/pbc/scf/stability.py +++ b/pyscf/pbc/scf/stability.py @@ -33,13 +33,17 @@ from pyscf.pbc.scf import newton_ah from pyscf.pbc.scf import _response_functions # noqa -def rhf_stability(mf, internal=True, external=False, verbose=None): +def rhf_stability(mf, internal=True, external=False, verbose=None, return_status=False): mo_i = mo_e = None + stable_i = stable_e = None if internal: - mo_i = rhf_internal(mf, verbose=verbose) + mo_i, stable_i = rhf_internal(mf, verbose=verbose, return_status=True) if external: - mo_e = rhf_external(mf, verbose=verbose) - return mo_i, mo_e + mo_e, stable_e = rhf_external(mf, verbose=verbose, return_status=True) + if return_status: + return mo_i, mo_e, stable_i, stable_e + else: + return mo_i, mo_e def uhf_stability(mf, internal=True, external=False, verbose=None): mo_i = mo_e = None @@ -49,7 +53,7 @@ def uhf_stability(mf, internal=True, external=False, verbose=None): mo_e = uhf_external(mf, verbose=verbose) return mo_i, mo_e -def rhf_internal(mf, verbose=None): +def rhf_internal(mf, verbose=None, return_status=False): log = logger.new_logger(mf, verbose) g, hop, hdiag = newton_ah.gen_g_hop_rhf(mf, mf.mo_coeff, mf.mo_occ) def precond(dx, e, x0): @@ -67,13 +71,17 @@ def hessian_x(x): x0 = numpy.zeros_like(g) x0[g!=0] = 1. / hdiag[g!=0] e, v = lib.davidson(hessian_x, x0, precond, tol=1e-4, verbose=log) - if e < -1e-5: + stable = not (e < -1e-5) + if stable: + log.log('KRHF/KRKS wavefunction is stable in the internal stability analysis') + mo = mf.mo_coeff + else: log.log('KRHF/KRKS wavefunction has an internal instability') mo = _rotate_mo(mf.mo_coeff, mf.mo_occ, v) + if return_status: + return mo, stable else: - log.log('KRHF/KRKS wavefunction is stable in the internal stability analysis') - mo = mf.mo_coeff - return mo + return mo def _rotate_mo(mo_coeff, mo_occ, dx): mo = [] @@ -142,7 +150,7 @@ def hop_rhf2uhf(x1): return hop_rhf2uhf, hdiag -def rhf_external(mf, verbose=None): +def rhf_external(mf, verbose=None, return_status=False): log = logger.new_logger(mf, verbose) hop2, hdiag2 = _gen_hop_rhf_external(mf) @@ -153,13 +161,17 @@ def precond(dx, e, x0): x0 = numpy.zeros_like(hdiag2) x0[hdiag2>1e-5] = 1. / hdiag2[hdiag2>1e-5] e3, v3 = lib.davidson(hop2, x0, precond, tol=1e-4, verbose=log) - if e3 < -1e-5: + stable = not (e3 < -1e-5) + if stable: + log.log('KRHF/KRKS wavefunction is stable in the KRHF/KRKS -> KUHF/KUKS stability analysis') + mo = (mf.mo_coeff, mf.mo_coeff) + else: log.log('KRHF/KRKS wavefunction has an KRHF/KRKS -> KUHF/KUKS instability.') mo = (_rotate_mo(mf.mo_coeff, mf.mo_occ, v3), mf.mo_coeff) + if return_status: + return mo, stable else: - log.log('KRHF/KRKS wavefunction is stable in the KRHF/KRKS -> KUHF/KUKS stability analysis') - mo = (mf.mo_coeff, mf.mo_coeff) - return mo + return mo def uhf_internal(mf, verbose=None): log = logger.new_logger(mf, verbose) From 1761a035f37d2860f7e86d973a9af8abe99c5311 Mon Sep 17 00:00:00 2001 From: rhkim79 <50161497+rhkim79@users.noreply.github.com> Date: Sat, 9 Nov 2024 10:01:29 -0800 Subject: [PATCH 19/35] Fix: add missing conj() to t2 amps in init_amps of gccsd and uccsd routines (#2501) * Fix: add missing conj() to t2 amps in init_amps * Fix: remove .conj() from eris_oovv at the emp2 computation step --- pyscf/cc/gccsd.py | 4 ++-- pyscf/cc/uccsd.py | 6 +++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/pyscf/cc/gccsd.py b/pyscf/cc/gccsd.py index dda254966d..303b387ae3 100644 --- a/pyscf/cc/gccsd.py +++ b/pyscf/cc/gccsd.py @@ -128,8 +128,8 @@ def init_amps(self, eris=None): eijab = lib.direct_sum('ia,jb->ijab', eia, eia) t1 = eris.fock[:nocc,nocc:] / eia eris_oovv = np.array(eris.oovv) - t2 = eris_oovv / eijab - self.emp2 = 0.25*einsum('ijab,ijab', t2, eris_oovv.conj()).real + t2 = eris_oovv.conj() / eijab + self.emp2 = 0.25*einsum('ijab,ijab', t2, eris_oovv).real logger.info(self, 'Init t2, MP2 energy = %.15g', self.emp2) return self.emp2, t1, t2 diff --git a/pyscf/cc/uccsd.py b/pyscf/cc/uccsd.py index ff2fb79624..fd078a3c96 100644 --- a/pyscf/cc/uccsd.py +++ b/pyscf/cc/uccsd.py @@ -574,9 +574,9 @@ def init_amps(self, eris=None): eris_ovov = np.asarray(eris.ovov) eris_OVOV = np.asarray(eris.OVOV) eris_ovOV = np.asarray(eris.ovOV) - t2aa = eris_ovov.transpose(0,2,1,3) / lib.direct_sum('ia+jb->ijab', eia_a, eia_a) - t2ab = eris_ovOV.transpose(0,2,1,3) / lib.direct_sum('ia+jb->ijab', eia_a, eia_b) - t2bb = eris_OVOV.transpose(0,2,1,3) / lib.direct_sum('ia+jb->ijab', eia_b, eia_b) + t2aa = eris_ovov.transpose(0,2,1,3).conj() / lib.direct_sum('ia+jb->ijab', eia_a, eia_a) + t2ab = eris_ovOV.transpose(0,2,1,3).conj() / lib.direct_sum('ia+jb->ijab', eia_a, eia_b) + t2bb = eris_OVOV.transpose(0,2,1,3).conj() / lib.direct_sum('ia+jb->ijab', eia_b, eia_b) t2aa = t2aa - t2aa.transpose(0,1,3,2) t2bb = t2bb - t2bb.transpose(0,1,3,2) e = np.einsum('iJaB,iaJB', t2ab, eris_ovOV) From 09b7f592f9934cb33a46ab2a6431881efcd7f8fc Mon Sep 17 00:00:00 2001 From: Christopher Hillenbrand Date: Sun, 10 Nov 2024 09:45:26 -0500 Subject: [PATCH 20/35] fix mp2 compile errors (#2511) --- pyscf/lib/mp/mp2.c | 7 ++++--- pyscf/lib/mp/mp2.h | 2 +- pyscf/lib/vhf/fblas.h | 3 +++ 3 files changed, 8 insertions(+), 4 deletions(-) diff --git a/pyscf/lib/mp/mp2.c b/pyscf/lib/mp/mp2.c index f59d48dcb1..3de3e8b8c6 100644 --- a/pyscf/lib/mp/mp2.c +++ b/pyscf/lib/mp/mp2.c @@ -18,6 +18,7 @@ #include #include +#include #include "config.h" #include "np_helper/np_helper.h" #include "vhf/fblas.h" @@ -26,7 +27,7 @@ /* Get an array of pointers for each row of a 2D array of size n-by-m */ -const double ** _gen_ptr_arr(const double *p0, const size_t n, const size_t m) +const double **_gen_ptr_arr(const double *p0, const size_t n, const size_t m) { size_t i; const double *p; @@ -107,7 +108,7 @@ void MP2_contract_d(double *ed_out, double *ex_out, const int s2symm, const double **parr_iaL = _gen_ptr_arr(batch_iaL, nocci, nvx); const double **parr_jbL = _gen_ptr_arr(batch_jbL, noccj, nvx); - double **parr_t2 = NULL; + const double **parr_t2 = NULL; if (t2_out) { parr_t2 = _gen_ptr_arr(t2_out, nocc*nocc, nvv); } @@ -214,7 +215,7 @@ void MP2_OS_contract_d(double *ed_out, const double **parr_iaL = _gen_ptr_arr(batch_iaL, nocci, nvax); const double **parr_jbL = _gen_ptr_arr(batch_jbL, noccj, nvbx); - double **parr_t2 = NULL; + const double **parr_t2 = NULL; if (t2_out) { parr_t2 = _gen_ptr_arr(t2_out, nocca*noccb, nvv); } diff --git a/pyscf/lib/mp/mp2.h b/pyscf/lib/mp/mp2.h index 8710874f26..cb657de699 100644 --- a/pyscf/lib/mp/mp2.h +++ b/pyscf/lib/mp/mp2.h @@ -22,7 +22,7 @@ typedef struct { double fac; } CacheJob; -const double ** _gen_ptr_arr(const double *, const size_t, const size_t); +const double **_gen_ptr_arr(const double *, const size_t, const size_t); size_t _MP2_gen_jobs(CacheJob *, const int, const size_t, const size_t, const size_t, const size_t); void MP2_contract_d(double *, double *, const int, const double *, const double *, diff --git a/pyscf/lib/vhf/fblas.h b/pyscf/lib/vhf/fblas.h index b0db13ff27..9be91ca986 100644 --- a/pyscf/lib/vhf/fblas.h +++ b/pyscf/lib/vhf/fblas.h @@ -48,6 +48,9 @@ void dsymm_(const char*, const char*, const int*, const int*, const double*, const double*, const int*, const double*, const int*, const double*, double*, const int*); +void dtrsm_(const char *side, const char *uplo, const char *transa, + const char *diag, const int *m, const int *n, const double *alpha, + double *a, const int *lda, double *b, const int *ldb); void dsyr_(const char *uplo, const int *n, const double *alpha, const double *x, const int *incx, double *a, const int *lda); From a19bb9180a818b6b9f04f1655f29cf85a1542d7e Mon Sep 17 00:00:00 2001 From: chillenb Date: Sat, 9 Nov 2024 11:53:30 -0500 Subject: [PATCH 21/35] limit effects of NumPy 2 type promotion --- pyscf/ao2mo/nrr_outcore.py | 4 ++-- pyscf/ao2mo/outcore.py | 6 +++--- pyscf/ao2mo/r_outcore.py | 4 ++-- pyscf/df/outcore.py | 8 ++++---- pyscf/gto/eval_gto.py | 2 +- pyscf/gto/ft_ao.py | 12 ++++++------ pyscf/gto/mole.py | 32 ++++++++++++++++---------------- pyscf/mp/dfmp2_native.py | 2 +- pyscf/mp/mp2.py | 4 ++-- pyscf/mp/ump2.py | 4 ++-- pyscf/pbc/df/incore.py | 2 +- pyscf/pbc/df/outcore.py | 16 ++++++++-------- pyscf/pbc/df/rsdf_builder.py | 4 ++-- pyscf/pbc/df/rsdf_helper.py | 6 +++--- pyscf/pbc/scf/rsjk.py | 2 +- 15 files changed, 54 insertions(+), 54 deletions(-) diff --git a/pyscf/ao2mo/nrr_outcore.py b/pyscf/ao2mo/nrr_outcore.py index 3a73984867..39556e07ad 100644 --- a/pyscf/ao2mo/nrr_outcore.py +++ b/pyscf/ao2mo/nrr_outcore.py @@ -380,9 +380,9 @@ def _count_naopair(mol, nao): ao_loc = mol.ao_loc_2c() nao_pair = 0 for i in range(mol.nbas): - di = ao_loc[i+1] - ao_loc[i] + di = int(ao_loc[i+1] - ao_loc[i]) for j in range(i+1): - dj = ao_loc[j+1] - ao_loc[j] + dj = int(ao_loc[j+1] - ao_loc[j]) nao_pair += di * dj return nao_pair diff --git a/pyscf/ao2mo/outcore.py b/pyscf/ao2mo/outcore.py index 9ac686bd10..9b55b50b9f 100644 --- a/pyscf/ao2mo/outcore.py +++ b/pyscf/ao2mo/outcore.py @@ -710,8 +710,8 @@ def guess_shell_ranges(mol, aosym, max_iobuf, max_aobuf=None, ao_loc=None, compress_diag=True): if ao_loc is None: ao_loc = mol.ao_loc_nr() max_iobuf = max(1, max_iobuf) - - dims = ao_loc[1:] - ao_loc[:-1] + ao_loc_long = ao_loc.astype(numpy.int64) + dims = ao_loc_long[1:] - ao_loc_long[:-1] dijs = (dims.reshape(-1,1) * dims) nbas = dijs.shape[0] @@ -773,7 +773,7 @@ def balance_partition(ao_loc, blksize, start_id=0, stop_id=None): displs = [i+start_id for i in displs] tasks = [] for i0, i1 in zip(displs[:-1],displs[1:]): - tasks.append((i0, i1, ao_loc[i1]-ao_loc[i0])) + tasks.append((i0, i1, int(ao_loc[i1]-ao_loc[i0]))) return tasks del (MAX_MEMORY) diff --git a/pyscf/ao2mo/r_outcore.py b/pyscf/ao2mo/r_outcore.py index 07483a4d1d..2c77b5f89a 100644 --- a/pyscf/ao2mo/r_outcore.py +++ b/pyscf/ao2mo/r_outcore.py @@ -302,9 +302,9 @@ def _count_naopair(mol, nao): ao_loc = mol.ao_loc_2c() nao_pair = 0 for i in range(mol.nbas): - di = ao_loc[i+1] - ao_loc[i] + di = int(ao_loc[i+1] - ao_loc[i]) for j in range(i+1): - dj = ao_loc[j+1] - ao_loc[j] + dj = int(ao_loc[j+1] - ao_loc[j]) nao_pair += di * dj return nao_pair diff --git a/pyscf/df/outcore.py b/pyscf/df/outcore.py index 98c8f5be17..79d1cb324e 100644 --- a/pyscf/df/outcore.py +++ b/pyscf/df/outcore.py @@ -289,12 +289,12 @@ def load(row_slice): def _guess_shell_ranges(mol, buflen, aosym, start=0, stop=None): from pyscf.ao2mo.outcore import balance_partition - ao_loc = mol.ao_loc_nr() + ao_loc_long = mol.ao_loc_nr().astype(numpy.int64) if 's2' in aosym: - return balance_partition(ao_loc*(ao_loc+1)//2, buflen, start, stop) + return balance_partition(ao_loc_long*(ao_loc_long+1)//2, buflen, start, stop) else: - nao = ao_loc[-1] - return balance_partition(ao_loc*nao, buflen, start, stop) + nao = ao_loc_long[-1] + return balance_partition(ao_loc_long*nao, buflen, start, stop) def _create_h5file(erifile, dataname): if isinstance(getattr(erifile, 'name', None), str): diff --git a/pyscf/gto/eval_gto.py b/pyscf/gto/eval_gto.py index 927a241c13..49b91ea0d4 100644 --- a/pyscf/gto/eval_gto.py +++ b/pyscf/gto/eval_gto.py @@ -121,7 +121,7 @@ def eval_gto(mol, eval_name, coords, comp=None, shls_slice=None, non0tab=None, if shls_slice is None: shls_slice = (0, nbas) sh0, sh1 = shls_slice - nao = ao_loc[sh1] - ao_loc[sh0] + nao = int(ao_loc[sh1] - ao_loc[sh0]) if 'spinor' in eval_name: ao = numpy.ndarray((2,comp,nao,ngrids), dtype=numpy.complex128, buffer=out).transpose(0,1,3,2) diff --git a/pyscf/gto/ft_ao.py b/pyscf/gto/ft_ao.py index ae76fd0b89..ba3adbeb52 100644 --- a/pyscf/gto/ft_ao.py +++ b/pyscf/gto/ft_ao.py @@ -72,13 +72,13 @@ def ft_aopair(mol, Gv, shls_slice=None, aosym='s1', b=numpy.eye(3), fill = 'fill_s1hermi' else: fill = 'fill_s1' - ni = ao_loc[shls_slice[1]] - ao_loc[shls_slice[0]] - nj = ao_loc[shls_slice[3]] - ao_loc[shls_slice[2]] + ni = int(ao_loc[shls_slice[1]] - ao_loc[shls_slice[0]]) + nj = int(ao_loc[shls_slice[3]] - ao_loc[shls_slice[2]]) shape = (nj, ni, nGv) else: fill = 'fill_s2' - i0 = ao_loc[shls_slice[0]] - i1 = ao_loc[shls_slice[1]] + i0 = int(ao_loc[shls_slice[0]]) + i1 = int(ao_loc[shls_slice[1]]) nij = i1*(i1+1)//2 - i0*(i0+1)//2 shape = (nij, nGv) if comp != 1: @@ -179,9 +179,9 @@ def ft_ao(mol, Gv, shls_slice=None, b=numpy.eye(3), atm, bas, env = gto.conc_env(mol._atm, mol._bas, mol._env, ghost_atm, ghost_bas, ghost_env) ao_loc = mol.ao_loc_nr() - nao = ao_loc[mol.nbas] + nao = int(ao_loc[mol.nbas]) ao_loc = numpy.asarray(numpy.hstack((ao_loc, [nao+1])), dtype=numpy.int32) - ni = ao_loc[shls_slice[1]] - ao_loc[shls_slice[0]] + ni = int(ao_loc[shls_slice[1]] - ao_loc[shls_slice[0]]) shape = (ni, nGv) mat = numpy.zeros(shape, order='C', dtype=numpy.complex128) phase = 0 diff --git a/pyscf/gto/mole.py b/pyscf/gto/mole.py index 9f98187626..7ee49fd959 100644 --- a/pyscf/gto/mole.py +++ b/pyscf/gto/mole.py @@ -1377,9 +1377,9 @@ def npgto_nr(mol, cart=None): cart = mol.cart l = mol._bas[:,ANG_OF] if cart: - return ((l+1)*(l+2)//2 * mol._bas[:,NPRIM_OF]).sum() + return int(((l+1)*(l+2)//2 * mol._bas[:,NPRIM_OF]).sum()) else: - return ((l*2+1) * mol._bas[:,NPRIM_OF]).sum() + return int(((l*2+1) * mol._bas[:,NPRIM_OF]).sum()) def nao_nr(mol, cart=None): '''Total number of contracted GTOs for the given :class:`Mole` object''' if cart is None: @@ -1387,11 +1387,11 @@ def nao_nr(mol, cart=None): if cart: return nao_cart(mol) else: - return ((mol._bas[:,ANG_OF]*2+1) * mol._bas[:,NCTR_OF]).sum() + return int(((mol._bas[:,ANG_OF]*2+1) * mol._bas[:,NCTR_OF]).sum()) def nao_cart(mol): '''Total number of contracted cartesian GTOs for the given :class:`Mole` object''' l = mol._bas[:,ANG_OF] - return ((l+1)*(l+2)//2 * mol._bas[:,NCTR_OF]).sum() + return int(((l+1)*(l+2)//2 * mol._bas[:,NCTR_OF]).sum()) # nao_id0:nao_id1 corresponding to bas_id0:bas_id1 def nao_nr_range(mol, bas_id0, bas_id1): @@ -1416,8 +1416,8 @@ def nao_nr_range(mol, bas_id0, bas_id1): (2, 6) ''' ao_loc = moleintor.make_loc(mol._bas[:bas_id1], 'sph') - nao_id0 = ao_loc[bas_id0] - nao_id1 = ao_loc[-1] + nao_id0 = int(ao_loc[bas_id0]) + nao_id1 = int(ao_loc[-1]) return nao_id0, nao_id1 def nao_2c(mol): @@ -1427,7 +1427,7 @@ def nao_2c(mol): dims = (l*4+2) * mol._bas[:,NCTR_OF] dims[kappa<0] = (l[kappa<0] * 2 + 2) * mol._bas[kappa<0,NCTR_OF] dims[kappa>0] = (l[kappa>0] * 2) * mol._bas[kappa>0,NCTR_OF] - return dims.sum() + return int(dims.sum()) # nao_id0:nao_id1 corresponding to bas_id0:bas_id1 def nao_2c_range(mol, bas_id0, bas_id1): @@ -1452,8 +1452,8 @@ def nao_2c_range(mol, bas_id0, bas_id1): (4, 12) ''' ao_loc = moleintor.make_loc(mol._bas[:bas_id1], '') - nao_id0 = ao_loc[bas_id0] - nao_id1 = ao_loc[-1] + nao_id0 = int(ao_loc[bas_id0]) + nao_id1 = int(ao_loc[-1]) return nao_id0, nao_id1 def ao_loc_nr(mol, cart=None): @@ -3157,7 +3157,7 @@ def atom_charge(self, atm_id): ''' if self._atm[atm_id,NUC_MOD_OF] != NUC_FRAC_CHARGE: # regular QM atoms - return self._atm[atm_id,CHARGE_OF] + return int(self._atm[atm_id,CHARGE_OF]) else: # MM atoms with fractional charges return self._env[self._atm[atm_id,PTR_FRAC_CHARGE]] @@ -3221,7 +3221,7 @@ def atom_nshells(self, atm_id): >>> mol.atom_nshells(1) 5 ''' - return (self._bas[:,ATOM_OF] == atm_id).sum() + return int((self._bas[:,ATOM_OF] == atm_id).sum()) def atom_shell_ids(self, atm_id): r'''A list of the shell-ids of the given atom @@ -3268,7 +3268,7 @@ def bas_atom(self, bas_id): >>> mol.bas_atom(7) 1 ''' - return self._bas[bas_id,ATOM_OF].copy() + return int(self._bas[bas_id,ATOM_OF]) def bas_angular(self, bas_id): r'''The angular momentum associated with the given basis @@ -3283,7 +3283,7 @@ def bas_angular(self, bas_id): >>> mol.bas_atom(7) 2 ''' - return self._bas[bas_id,ANG_OF].copy() + return int(self._bas[bas_id,ANG_OF]) def bas_nctr(self, bas_id): r'''The number of contracted GTOs for the given shell @@ -3298,7 +3298,7 @@ def bas_nctr(self, bas_id): >>> mol.bas_atom(3) 3 ''' - return self._bas[bas_id,NCTR_OF].copy() + return int(self._bas[bas_id,NCTR_OF]) def bas_nprim(self, bas_id): r'''The number of primitive GTOs for the given shell @@ -3313,7 +3313,7 @@ def bas_nprim(self, bas_id): >>> mol.bas_atom(3) 11 ''' - return self._bas[bas_id,NPRIM_OF].copy() + return int(self._bas[bas_id,NPRIM_OF]) def bas_kappa(self, bas_id): r'''Kappa (if l < j, -l-1, else l) of the given shell @@ -3328,7 +3328,7 @@ def bas_kappa(self, bas_id): >>> mol.bas_kappa(3) 0 ''' - return self._bas[bas_id,KAPPA_OF].copy() + return int(self._bas[bas_id,KAPPA_OF]) def bas_exp(self, bas_id): r'''exponents (ndarray) of the given shell diff --git a/pyscf/mp/dfmp2_native.py b/pyscf/mp/dfmp2_native.py index b3dfb66518..b1e4adafa7 100644 --- a/pyscf/mp/dfmp2_native.py +++ b/pyscf/mp/dfmp2_native.py @@ -630,7 +630,7 @@ def shellBatchGenerator(mol, nao_max): if shell_stop == shell_start: raise BatchSizeError('empty batch') shell_range = (shell_start, shell_stop) - ao_range = (ao_loc[shell_start], ao_loc[shell_stop]) + ao_range = (int(ao_loc[shell_start]), int(ao_loc[shell_stop])) yield shell_range, ao_range shell_start = shell_stop diff --git a/pyscf/mp/mp2.py b/pyscf/mp/mp2.py index a5b550ef07..87cab14448 100644 --- a/pyscf/mp/mp2.py +++ b/pyscf/mp/mp2.py @@ -837,8 +837,8 @@ def _ao2mo_ovov(mp, orbo, orbv, feri, max_memory=2000, verbose=None): with lib.call_in_background(ftmp.__setitem__) as save: for ip, (ish0, ish1, ni) in enumerate(sh_ranges): for jsh0, jsh1, nj in sh_ranges[:ip+1]: - i0, i1 = ao_loc[ish0], ao_loc[ish1] - j0, j1 = ao_loc[jsh0], ao_loc[jsh1] + i0, i1 = int(ao_loc[ish0]), int(ao_loc[ish1]) + j0, j1 = int(ao_loc[jsh0]), int(ao_loc[jsh1]) jk_blk_slices.append((i0,i1,j0,j1)) eri = fint(int2e, mol._atm, mol._bas, mol._env, diff --git a/pyscf/mp/ump2.py b/pyscf/mp/ump2.py index 01b87b35d6..5d4e60c945 100644 --- a/pyscf/mp/ump2.py +++ b/pyscf/mp/ump2.py @@ -632,8 +632,8 @@ def _ao2mo_ovov(mp, orbs, feri, max_memory=2000, verbose=None): with lib.call_in_background(ftmp.__setitem__) as save: for ish0, ish1, ni in sh_ranges: for jsh0, jsh1, nj in sh_ranges: - i0, i1 = ao_loc[ish0], ao_loc[ish1] - j0, j1 = ao_loc[jsh0], ao_loc[jsh1] + i0, i1 = int(ao_loc[ish0]), int(ao_loc[ish1]) + j0, j1 = int(ao_loc[jsh0]), int(ao_loc[jsh1]) eri = fint(int2e, mol._atm, mol._bas, mol._env, shls_slice=(0,nbas,ish0,ish1, jsh0,jsh1,0,nbas), diff --git a/pyscf/pbc/df/incore.py b/pyscf/pbc/df/incore.py index 7b1bb346ed..74d6ea0573 100644 --- a/pyscf/pbc/df/incore.py +++ b/pyscf/pbc/df/incore.py @@ -275,7 +275,7 @@ def gen_int3c_kernel(self, intor='int3c2e', aosym='s2', comp=None, cache_size = max(_get_cache_size(cell, intor), _get_cache_size(rs_auxcell, intor)) cell0_dims = cell0_ao_loc[1:] - cell0_ao_loc[:-1] - dijk = cell0_dims[:nbasp].max()**2 * cell0_dims[nbasp:].max() * comp + dijk = int(cell0_dims[:nbasp].max())**2 * int(cell0_dims[nbasp:].max()) * comp aosym = aosym[:2] gamma_point_only = is_zero(kpts) diff --git a/pyscf/pbc/df/outcore.py b/pyscf/pbc/df/outcore.py index b6d4a8649a..3af30e7df9 100644 --- a/pyscf/pbc/df/outcore.py +++ b/pyscf/pbc/df/outcore.py @@ -65,12 +65,12 @@ def aux_e1(cell, auxcell_or_auxbasis, erifile, intor='int3c2e', aosym='s2ij', co ao_loc = cell.ao_loc_nr() aux_loc = auxcell.ao_loc_nr(auxcell.cart or 'ssc' in intor)[:shls_slice[5]+1] - ni = ao_loc[shls_slice[1]] - ao_loc[shls_slice[0]] - nj = ao_loc[shls_slice[3]] - ao_loc[shls_slice[2]] - naux = aux_loc[shls_slice[5]] - aux_loc[shls_slice[4]] + ni = int(ao_loc[shls_slice[1]] - ao_loc[shls_slice[0]]) + nj = int(ao_loc[shls_slice[3]] - ao_loc[shls_slice[2]]) + naux = int(aux_loc[shls_slice[5]] - aux_loc[shls_slice[4]]) nkptij = len(kptij_lst) - nii = (ao_loc[shls_slice[1]]*(ao_loc[shls_slice[1]]+1)//2 - + nii = int(ao_loc[shls_slice[1]]*(ao_loc[shls_slice[1]]+1)//2 - ao_loc[shls_slice[0]]*(ao_loc[shls_slice[0]]+1)//2) nij = ni * nj @@ -186,11 +186,11 @@ def _aux_e2(cell, auxcell_or_auxbasis, erifile, intor='int3c2e', aosym='s2ij', c ao_loc = cell.ao_loc_nr() aux_loc = auxcell.ao_loc_nr(auxcell.cart or 'ssc' in intor)[:shls_slice[5]+1] - ni = ao_loc[shls_slice[1]] - ao_loc[shls_slice[0]] - nj = ao_loc[shls_slice[3]] - ao_loc[shls_slice[2]] + ni = int(ao_loc[shls_slice[1]] - ao_loc[shls_slice[0]]) + nj = int(ao_loc[shls_slice[3]] - ao_loc[shls_slice[2]]) nkptij = len(kptij_lst) - nii = (ao_loc[shls_slice[1]]*(ao_loc[shls_slice[1]]+1)//2 - + nii = int(ao_loc[shls_slice[1]]*(ao_loc[shls_slice[1]]+1)//2 - ao_loc[shls_slice[0]]*(ao_loc[shls_slice[0]]+1)//2) nij = ni * nj @@ -208,7 +208,7 @@ def _aux_e2(cell, auxcell_or_auxbasis, erifile, intor='int3c2e', aosym='s2ij', c nao_pair = nij buflen = max(8, int(max_memory*.47e6/16/(nkptij*ni*nj*comp))) - auxdims = aux_loc[shls_slice[4]+1:shls_slice[5]+1] - aux_loc[shls_slice[4]:shls_slice[5]] + auxdims = int(aux_loc[shls_slice[4]+1:shls_slice[5]+1] - aux_loc[shls_slice[4]:shls_slice[5]]) auxranges = balance_segs(auxdims, buflen) buflen = max([x[2] for x in auxranges]) int3c = wrap_int3c(cell, auxcell, intor, 's1', comp, kptij_lst) diff --git a/pyscf/pbc/df/rsdf_builder.py b/pyscf/pbc/df/rsdf_builder.py index 89e9807a47..6cf10943f5 100644 --- a/pyscf/pbc/df/rsdf_builder.py +++ b/pyscf/pbc/df/rsdf_builder.py @@ -416,8 +416,8 @@ def outcore_auxe2(self, cderi_file, intor='int3c2e', aosym='s2', comp=None, ao_loc = cell.ao_loc aux_loc = auxcell.ao_loc_nr(auxcell.cart or 'ssc' in intor) ish0, ish1, jsh0, jsh1, ksh0, ksh1 = shls_slice - i0, i1, j0, j1 = ao_loc[list(shls_slice[:4])] - k0, k1 = aux_loc[[ksh0, ksh1]] + i0, i1, j0, j1 = ao_loc[list(shls_slice[:4])].astype(np.int64) + k0, k1 = aux_loc[[ksh0, ksh1]].astype(np.int64) if aosym == 's1': nao_pair = (i1 - i0) * (j1 - j0) else: diff --git a/pyscf/pbc/df/rsdf_helper.py b/pyscf/pbc/df/rsdf_helper.py index 1e13432ad8..29c770183a 100644 --- a/pyscf/pbc/df/rsdf_helper.py +++ b/pyscf/pbc/df/rsdf_helper.py @@ -1073,11 +1073,11 @@ def _aux_e2_nospltbas(cell, auxcell_or_auxbasis, omega, erifile, ao_loc = cell.ao_loc_nr() aux_loc = auxcell.ao_loc_nr(auxcell.cart or 'ssc' in intor)[:shls_slice[5]+1] - ni = ao_loc[shls_slice[1]] - ao_loc[shls_slice[0]] - nj = ao_loc[shls_slice[3]] - ao_loc[shls_slice[2]] + ni = int(ao_loc[shls_slice[1]] - ao_loc[shls_slice[0]]) + nj = int(ao_loc[shls_slice[3]] - ao_loc[shls_slice[2]]) nkptij = len(kptij_lst) - nii = (ao_loc[shls_slice[1]]*(ao_loc[shls_slice[1]]+1)//2 - + nii = int(ao_loc[shls_slice[1]]*(ao_loc[shls_slice[1]]+1)//2 - ao_loc[shls_slice[0]]*(ao_loc[shls_slice[0]]+1)//2) nij = ni * nj diff --git a/pyscf/pbc/scf/rsjk.py b/pyscf/pbc/scf/rsjk.py index ce7a696812..415d2b69c8 100644 --- a/pyscf/pbc/scf/rsjk.py +++ b/pyscf/pbc/scf/rsjk.py @@ -365,7 +365,7 @@ def _get_jk_sr(self, dm_kpts, hermi=1, kpts=None, kpts_band=None, cache_size = _get_cache_size(cell, 'int2e_sph') cell0_dims = cell0_ao_loc[1:] - cell0_ao_loc[:-1] - cache_size += cell0_dims.max()**4 * comp * 2 + cache_size += int(cell0_dims.max())**4 * comp * 2 if hermi: fdot_suffix = 's2kl' From 0968f0d81318cba3d7d3a14229fcbe67c8f614ba Mon Sep 17 00:00:00 2001 From: Timothy Berkelbach Date: Sun, 10 Nov 2024 10:02:51 -0500 Subject: [PATCH 22/35] Add functions to read and write Cell geometry including lattice vectors (#2505) * feat: Add functions to read and write Cell geometry * examples: reading and writing of Cell geometry * Allow scale different from 1 and fix import * Fix lint/flake8 whitespace * Allow lowercase Direct or Cartesian in VASP input * Rebuild Cell after reading from string; Add tests --------- Co-authored-by: Qiming Sun --- examples/pbc/01-input_output_geometry.py | 48 +++++++ pyscf/gto/mole.py | 7 +- pyscf/pbc/gto/cell.py | 154 +++++++++++++++++++++++ pyscf/pbc/gto/test/test_cell.py | 17 +++ 4 files changed, 222 insertions(+), 4 deletions(-) create mode 100644 examples/pbc/01-input_output_geometry.py diff --git a/examples/pbc/01-input_output_geometry.py b/examples/pbc/01-input_output_geometry.py new file mode 100644 index 0000000000..862654e26e --- /dev/null +++ b/examples/pbc/01-input_output_geometry.py @@ -0,0 +1,48 @@ +#!/usr/bin/env python + +''' +This example demonstrates some ways to input the Cell geometry, including +lattice vectors, and to write the Cell geometry to file. + +Example solid is wurtzite BN. +''' + +from pyscf.pbc import gto + +# Input Cartesian coordinates for the lattice vectors a and the atomic +# positions. Coordinates are in Angstrom by default + +cell = gto.Cell() +cell.a = [[ 2.5539395809, 0.0000000000, 0.0000000000], + [ -1.2769697905, 2.2117765568, 0.0000000000], + [ 0.0000000000, 0.0000000000, 4.2268548012]] +cell.atom = ''' + B 1.276969829 0.737258874 4.225688066 + N 1.276969829 0.737258874 2.642950986 + B 0.000000000 1.474517748 2.112260792 + N 0.000000000 1.474517748 0.529523459 + ''' +cell.pseudo = 'gth-pade' +cell.basis = 'gth-szv' +cell.build() + +# Write cell geometry to file +# - Format is guessed from filename +# - These can be read by VESTA, Avogadro, etc. +# - XYZ is Extended XYZ file format, which includes lattice vectors in the +# comment line +cell.tofile('bn.vasp') +cell.tofile('POSCAR') +cell.tofile('bn.xyz') + +# Read a and atom from file +from pyscf.pbc.gto.cell import fromfile +a, atom = fromfile('bn.vasp') +a, atom = fromfile('bn.xyz') + +# Read a and atom from file directly into Cell +cell = gto.Cell() +cell.fromfile('bn.vasp') +cell.pseudo = 'gth-pade' +cell.basis = 'gth-szv' +cell.build() diff --git a/pyscf/gto/mole.py b/pyscf/gto/mole.py index 7ee49fd959..87245def01 100644 --- a/pyscf/gto/mole.py +++ b/pyscf/gto/mole.py @@ -2101,7 +2101,7 @@ def tostring(mol, format='raw'): output.append('%-4s %s' % (symb, line)) return '\n'.join(output) else: - raise NotImplementedError + raise NotImplementedError(f'format={format}') def tofile(mol, filename, format=None): '''Write molecular geometry to a file of the required format. @@ -3069,13 +3069,12 @@ def set_geom_(self, atoms_or_coords, unit=None, symmetry=None, mol._env[ptr+0] = unit * atoms_or_coords[:,0] mol._env[ptr+1] = unit * atoms_or_coords[:,1] mol._env[ptr+2] = unit * atoms_or_coords[:,2] + # reset nuclear energy + mol.enuc = None else: mol.symmetry = symmetry mol.build(False, False) - # reset nuclear energy - mol.enuc = None - if mol.verbose >= logger.INFO: logger.info(mol, 'New geometry') for ia, atom in enumerate(mol._atom): diff --git a/pyscf/pbc/gto/cell.py b/pyscf/pbc/gto/cell.py index 2021cdc93e..23c80ca8a6 100644 --- a/pyscf/pbc/gto/cell.py +++ b/pyscf/pbc/gto/cell.py @@ -17,6 +17,7 @@ # Timothy Berkelbach # +import os import sys import json import ctypes @@ -1013,6 +1014,142 @@ def rcut_by_shells(cell, precision=None, rcut=0, return shell_radius, pgf_radius return shell_radius +def tostring(cell, format='poscar'): + '''Convert cell geometry to a string of the required format. + + Supported output formats: + | poscar: VASP POSCAR + | xyz: Extended XYZ with Lattice information + ''' + format = format.lower() + output = [] + if format == 'poscar' or format == 'vasp' or format == 'xyz': + lattice_vectors = cell.lattice_vectors() * param.BOHR + coords = cell.atom_coords() * param.BOHR + if format == 'poscar' or format == 'vasp': + output.append('Written by PySCF, units are A') + output.append('1.0') + for lattice_vector in lattice_vectors: + ax, ay, az = lattice_vector + output.append('%14.5f %14.5f %14.5f' % (ax, ay, az)) + unique_atoms = dict() + for atom in cell.elements: + if atom not in unique_atoms: + unique_atoms[atom] = 1 + else: + unique_atoms[atom] += 1 + output.append(' '.join(unique_atoms)) + output.append(' '.join(str(count) for count in unique_atoms.values())) + output.append('Cartesian') + for atom_type in unique_atoms: + for atom, coord in zip(cell.elements, coords): + if atom == atom_type: + x, y, z = coord + output.append('%14.5f %14.5f %14.5f' % (x, y, z)) + return '\n'.join(output) + elif format == 'xyz': + output.append('%d' % cell.natm) + output.append('Lattice="'+' '.join(f'{ax:14.5f}' for ax in lattice_vectors.ravel()) + +'" Properties=species:S:1:pos:R:3') + for i in range(cell.natm): + symb = cell.atom_pure_symbol(i) + x, y, z = coords[i] + output.append('%-4s %14.5f %14.5f %14.5f' % + (symb, x, y, z)) + return '\n'.join(output) + else: + raise NotImplementedError(f'format={format}') + +def tofile(cell, filename, format=None): + if format is None: # Guess format based on filename + if filename.lower() == 'poscar': + format = 'poscar' + else: + format = os.path.splitext(filename)[1][1:] + string = tostring(cell, format) + with open(filename, 'w', encoding='utf-8') as f: + f.write(string) + f.write('\n') + return string + +def fromfile(filename, format=None): + '''Read cell geometry from a file + (in testing) + + Supported formats: + | poscar: VASP POSCAR file format + | xyz: Extended XYZ with Lattice information + ''' + if format is None: # Guess format based on filename + if filename.lower() == 'poscar': + format = 'poscar' + else: + format = os.path.splitext(filename)[1][1:].lower() + if format not in ('poscar', 'vasp', 'xyz'): + format = 'raw' + with open(filename, 'r') as f: + return fromstring(f.read(), format) + +def fromstring(string, format='poscar'): + '''Convert the string of the specified format to internal format + (in testing) + + Supported formats: + | poscar: VASP POSCAR file format + | xyz: Extended XYZ with Lattice information + + Returns: + a: Lattice vectors + atom: Atomic elements and xyz coordinates + ''' + format = format.lower() + if format == 'poscar' or format == 'vasp': + lines = string.splitlines() + scale = float(lines[1]) + a = lines[2:5] + lattice_vectors = np.array([np.fromstring(ax, sep=' ') for ax in a]) + lattice_vectors *= scale + a = [] + for i in range(3): + a.append(' '.join(str(ax) for ax in lattice_vectors[i])) + atom_position_type = lines[7].strip() + unique_atoms = dict() + natm = 0 + for atom, count in zip(lines[5].split(), lines[6].split()): + unique_atoms[atom] = int(count) + natm += int(count) + atoms = [] + start = 8 + for atom_type in unique_atoms: + end = start + unique_atoms[atom_type] + for line in lines[start:end]: + coords = np.fromstring(line, sep=' ') + if atom_position_type.lower() == 'cartesian': + x, y, z = coords * scale + elif atom_position_type.lower() == 'direct': + x, y, z = np.dot(coords, lattice_vectors) + else: + raise RuntimeError('Error reading VASP geometry due to ' + f'atom position type "{atom_position_type}". Atom ' + 'positions must be Direct or Cartesian.') + atoms.append('%s %14.5f %14.5f %14.5f' + % (atom_type, x, y, z)) + start = end + return '\n'.join(a), '\n'.join(atoms) + elif format == 'xyz': + lines = string.splitlines() + natm = int(lines[0]) + lattice_vectors = lines[1].split('Lattice=')[1].split('"')[1].split() + a = [] + for i in range(3): + a.append(" ".join(lattice_vectors[3*i:3*i+3])) + return '\n'.join(a), '\n'.join(lines[2:natm+2]) + elif format == 'raw': + lines = string.splitlines() + return '\n'.join(lines[:3]), '\n'.join(lines[4:]) + else: + raise NotImplementedError + class Cell(mole.MoleBase): '''A Cell object holds the basic information of a crystal. @@ -1081,6 +1218,9 @@ class Cell(mole.MoleBase): 'use_loose_rcut', 'use_particle_mesh_ewald', } + tostring = tostring + tofile = tofile + def __init__(self, **kwargs): mole.MoleBase.__init__(self) self.a = None # lattice vectors, (a1,a2,a3) @@ -1107,6 +1247,20 @@ def __init__(self, **kwargs): for key, val in kwargs.items(): setattr(self, key, val) + def fromstring(self, string, format='poscar'): + '''Update the Cell object based on the input geometry string''' + a, atom = fromstring(string, format) + self.a = a + self.set_geom_(atom, unit='Angstrom', inplace=True) + return self + + def fromfile(self, filename, format=None): + '''Update the Cell object based on the input geometry file''' + a, atom = fromfile(filename, format) + self.a = a + self.set_geom_(atom, unit='Angstrom', inplace=True) + return self + @property def mesh(self): return self._mesh diff --git a/pyscf/pbc/gto/test/test_cell.py b/pyscf/pbc/gto/test/test_cell.py index 845b8254d9..c4757594b4 100644 --- a/pyscf/pbc/gto/test/test_cell.py +++ b/pyscf/pbc/gto/test/test_cell.py @@ -17,6 +17,7 @@ # import unittest +import tempfile import ctypes import numpy import numpy as np @@ -549,6 +550,22 @@ def test_empty_cell(self): Ls = pbctools.get_lattice_Ls(cell) self.assertEqual(abs(Ls-np.zeros([1,3])).max(), 0) + def test_fromstring(self): + ref = cl.atom_coords().copy() + cell = pgto.Cell() + cell.fromstring(cl.tostring('poscar'), 'vasp') + r0 = cell.atom_coords() + self.assertAlmostEqual(abs(ref - r0).max(), 0, 12) + + def test_fromfile(self): + ref = cl.atom_coords().copy() + with tempfile.NamedTemporaryFile() as f: + cl.tofile(f.name, 'xyz') + cell = pgto.Cell() + cell.fromfile(f.name, 'xyz') + r1 = cell.atom_coords() + self.assertAlmostEqual(abs(ref - r1).max(), 0, 12) + if __name__ == '__main__': print("Full Tests for pbc.gto.cell") unittest.main() From 008b8a91fc47b6d3b06574a54fb0e958f8923b6b Mon Sep 17 00:00:00 2001 From: Christopher Hillenbrand Date: Sun, 10 Nov 2024 11:59:57 -0500 Subject: [PATCH 23/35] Parallel in-place matrix transposition and scaling (#2507) * in-place matrix scaling and transposition, imatcopy style * manually collapse main loop nest * use long long rather than ssize_t * fix build with _OPENMP undefined * make requested changes to simplify code * remove unused defines * reduce complex tilesize * Update test_numpy_helper.py --------- Co-authored-by: Qiming Sun --- pyscf/lib/np_helper/CMakeLists.txt | 2 +- pyscf/lib/np_helper/imatcopy.c | 360 ++++++++++++++++++++++++++++ pyscf/lib/np_helper/np_helper.h | 8 + pyscf/lib/numpy_helper.py | 82 ++++++- pyscf/lib/test/test_numpy_helper.py | 24 ++ 5 files changed, 465 insertions(+), 11 deletions(-) create mode 100644 pyscf/lib/np_helper/imatcopy.c diff --git a/pyscf/lib/np_helper/CMakeLists.txt b/pyscf/lib/np_helper/CMakeLists.txt index b8cef01042..f21615e8cc 100644 --- a/pyscf/lib/np_helper/CMakeLists.txt +++ b/pyscf/lib/np_helper/CMakeLists.txt @@ -13,7 +13,7 @@ # limitations under the License. add_library(np_helper SHARED - transpose.c pack_tril.c npdot.c condense.c omp_reduce.c np_helper.c) + transpose.c pack_tril.c npdot.c condense.c omp_reduce.c np_helper.c imatcopy.c) set_target_properties(np_helper PROPERTIES LIBRARY_OUTPUT_DIRECTORY ${PROJECT_SOURCE_DIR}) diff --git a/pyscf/lib/np_helper/imatcopy.c b/pyscf/lib/np_helper/imatcopy.c new file mode 100644 index 0000000000..e1bed64659 --- /dev/null +++ b/pyscf/lib/np_helper/imatcopy.c @@ -0,0 +1,360 @@ +/* Copyright 2014-2018 The PySCF Developers. All Rights Reserved. + + Licensed under the Apache License, Version 2.0 (the "License"); + you may not use this file except in compliance with the License. + You may obtain a copy of the License at + + http://www.apache.org/licenses/LICENSE-2.0 + + Unless required by applicable law or agreed to in writing, software + distributed under the License is distributed on an "AS IS" BASIS, + WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + See the License for the specific language governing permissions and + limitations under the License. + + * + * Author: Christopher Hillenbrand + */ + +#include +#include +#include "np_helper.h" + +const int TILESIZE = 32; +const int TILESIZE_CPLX = 16; + +/* + * Calculate the largest integer i such that + * i * (i - 1) / 2 <= ijouter. + */ +static inline int uncollapse_loop_index(const long long ijouter) +{ + return (int) floor((sqrt(0.25 + 2.0 * ijouter) + 0.5)); +} + +static inline void dtranspose_scale_tile_offdiag(double *A, const int ii, + const int jj, + const size_t lda_w, + const double alpha) { + for (int j = jj; j < jj + TILESIZE; j++) { +#pragma omp simd + for(int i = ii; i < ii + TILESIZE; i++) { + const double tmp = A[i * lda_w + j]; + A[i * lda_w + j] = alpha * A[j * lda_w + i]; + A[j * lda_w + i] = alpha * tmp; + } + } +} + +static inline void dtranspose_scale_tile_diag(double *A, const int ii, + const int jj, const size_t lda_w, + const double alpha) { + for (int j = jj; j < jj + TILESIZE; j++) { +#pragma omp simd + for(int i = ii; i < j; i++) { + const double tmp = A[i * lda_w + j]; + A[i * lda_w + j] = alpha * A[j * lda_w + i]; + A[j * lda_w + i]= alpha * tmp; + } + A[j * lda_w + j] *= alpha; + } +} + +static inline void dtranspose_tile_diag(double *A, const int ii, const int jj, + const size_t lda_w) { + for (int j = jj; j < jj + TILESIZE; j++) { +#pragma omp simd + for(int i = ii; i < j; i++) { + const double tmp = A[i * lda_w + j]; + A[i * lda_w + j] = A[j * lda_w + i]; + A[j * lda_w + i] = tmp; + } + } +} + +static inline void ztranspose_scale_tile_offdiag(double complex *A, + const int ii, const int jj, + const size_t lda_w, + const double complex alpha) { + for (int j = jj; j < jj + TILESIZE_CPLX; j++) { +#pragma omp simd + for(int i = ii; i < ii + TILESIZE_CPLX; i++) { + const double complex tmp = A[i * lda_w + j]; + A[i * lda_w + j] = alpha * A[j * lda_w + i]; + A[j * lda_w + i] = alpha * tmp; + } + } +} + +static inline void ztranspose_scale_tile_diag(double complex *A, const int ii, + const int jj, const size_t lda_w, + const double complex alpha) { + for (int j = jj; j < jj + TILESIZE_CPLX; j++) { +#pragma omp simd + for(int i = ii; i < j; i++) { + const double complex tmp = A[i * lda_w + j]; + A[i * lda_w + j] = alpha * A[j * lda_w + i]; + A[j * lda_w + i] = alpha * tmp; + } + A[j * lda_w + j] *= alpha; + } +} + +static inline void ztranspose_tile_diag(double complex *A, const int ii, + const int jj, const size_t lda_w) { + for (int j = jj; j < jj + TILESIZE_CPLX; j++) { +#pragma omp simd + for(int i = ii; i < j; i++) { + const double complex tmp = A[i * lda_w + j]; + A[i * lda_w + j] = A[j * lda_w + i]; + A[j * lda_w + i] = tmp; + } + } +} + +/* + * In-place parallel matrix transpose, double version. + * See https://colfaxresearch.com/multithreaded-transposition-of-square-matrices-with-common-code-for-intel-xeon-processors-and-intel-xeon-phi-coprocessors/ + */ +void NPomp_d_itranspose_scale(const int n, const double alpha, double *A, int lda) +{ + const int nclean = n - n % TILESIZE; + const int ntiles = nclean / TILESIZE; + const size_t lda_w = (size_t) lda; + +#pragma omp parallel + { + +/* + * --------------------------- + * | ****************** | + * | ****************** | + * | ****************** | + * | ****** ************ | + * | ****** ************ | + * | ****** ************ | + * | ************ ****** | + * | ************ ****** | + * | ************ ****** | + * | ****************** | + * | ****************** | + * | ****************** | + * | | + * ---------------------------- + */ + +/* + * The following loop nest is equivalent to: + * for(int iouter = 1; iouter < ntiles; iouter++) + * for(int jouter = 0; jouter < iouter; jouter++) + * + * See 10.1109/IPDPS.2017.34. + */ + int first_iteration = 1; + int iouter, jouter; +#pragma omp for schedule(static) nowait + for(long long ijouter = 0; ijouter < (ntiles*(ntiles-1))/2; ijouter++) { + if(first_iteration) { + iouter = uncollapse_loop_index(ijouter); + jouter = ijouter - iouter * (iouter - 1) / 2; + first_iteration = 0; + } else { + jouter++; + if(jouter == iouter) { + iouter++; + jouter = 0; + } + } + dtranspose_scale_tile_offdiag(A, iouter * TILESIZE, jouter * TILESIZE, lda_w, alpha); + } + + +/* + * --------------------------- + * | ****** | + * | ****** | + * | ****** | + * | ****** | + * | ****** | + * | ****** | + * | ****** | + * | ****** | + * | ****** | + * | ****** | + * | ****** | + * | ****** | + * | | + * ---------------------------- + */ + + if(alpha != 1.0) { +#pragma omp for schedule(static) nowait + for(int ii = 0; ii < nclean; ii+=TILESIZE) { + dtranspose_scale_tile_diag(A, ii, ii, lda_w, alpha); + } + } else { +#pragma omp for schedule(static) nowait + for(int ii = 0; ii < nclean; ii+=TILESIZE) { + dtranspose_tile_diag(A, ii, ii, lda_w); + } + } + + +/* + * -------------------------- + * | ***| + * | ***| + * | ***| + * | ***| + * | ***| + * | ***| + * | ***| + * | ***| + * | ***| + * | ***| + * | *********************** | + * | *********************** | + * --------------------------- + */ + +#pragma omp for schedule(static) nowait + for(int j = 0; j < nclean; j++) { + for(int i = nclean; i < n; i++) { + const double tmp = A[i * lda_w + j]; + A[i * lda_w + j] = alpha * A[j * lda_w + i]; + A[j * lda_w + i] = alpha * tmp; + } + } + } // end parallel region + +/* + * -------------------------- + * | | + * | | + * | | + * | | + * | | + * | | + * | | + * | | + * | | + * | | + * | ***| + * | ***| + * --------------------------- + */ + + for(int j = nclean; j < n; j++) { + for(int i = nclean; i < j; i++) { + const double tmp = A[i * lda_w + j]; + A[i * lda_w + j] = alpha * A[j * lda_w + i]; + A[j * lda_w + i] = alpha * tmp; + } + } + + if(alpha != 1.0) { + for(int i = nclean; i < n; i++) { + A[i * lda_w + i] *= alpha; + } + } + +} + +/* + * In-place parallel matrix transpose, double complex version. + * See https://colfaxresearch.com/multithreaded-transposition-of-square-matrices-with-common-code-for-intel-xeon-processors-and-intel-xeon-phi-coprocessors/ + */ +void NPomp_z_itranspose_scale(const int n, const double complex *alphaptr, double complex *A, int lda) +{ + const double complex alpha = *alphaptr; + const int nclean = n - n % TILESIZE_CPLX; + const int ntiles = nclean / TILESIZE_CPLX; + const size_t lda_w = (size_t) lda; + +#pragma omp parallel + { + +/* + * The following loop nest is equivalent to: + * for(int iouter = 1; iouter < ntiles; iouter++) + * for(int jouter = 0; jouter < iouter; jouter++) + * + * See 10.1109/IPDPS.2017.34. + */ + int first_iteration = 1; + int iouter, jouter; +#pragma omp for schedule(static) nowait + for(long long ijouter = 0; ijouter < (ntiles*(ntiles-1))/2; ijouter++) { + if(first_iteration) { + iouter = uncollapse_loop_index(ijouter); + jouter = ijouter - iouter * (iouter - 1) / 2; + first_iteration = 0; + } else { + jouter++; + if(jouter == iouter) { + iouter++; + jouter = 0; + } + } + ztranspose_scale_tile_offdiag(A, iouter * TILESIZE_CPLX, jouter * TILESIZE_CPLX, lda_w, alpha); + } + + if(alpha != 1.0) { +#pragma omp for schedule(static) nowait + for(int ii = 0; ii < nclean; ii+=TILESIZE_CPLX) { + ztranspose_scale_tile_diag(A, ii, ii, lda_w, alpha); + } + } else { +#pragma omp for schedule(static) nowait + for(int ii = 0; ii < nclean; ii+=TILESIZE_CPLX) { + ztranspose_tile_diag(A, ii, ii, lda_w); + } + } + +#pragma omp for schedule(static) nowait + for(int j = 0; j < nclean; j++) { + for(int i = nclean; i < n; i++) { + const double complex tmp = A[i * lda_w + j]; + A[i * lda_w + j] = alpha * A[j * lda_w + i]; + A[j * lda_w + i] = alpha * tmp; + } + } + + } // end parallel region + + for(int j = nclean; j < n; j++) { + for(int i = nclean; i < j; i++) { + const double complex tmp = A[i * lda_w + j]; + A[i * lda_w + j] = alpha * A[j * lda_w + i]; + A[j * lda_w + i] = alpha * tmp; + } + } + + if(alpha != 1.0) { + for(int i = nclean; i < n; i++) { + A[i * lda_w + i] *= alpha; + } + } +} + + + +/* + * Batched versions for 3D tensors + */ + +void NPomp_dtensor_itranspose_scale021(const long long matstride, int nmat, int n, const double alpha, + double *A, int lda) +{ + for (int imat = 0; imat < nmat; imat++) { + NPomp_d_itranspose_scale(n, alpha, A + imat * matstride, lda); + } +} + +void NPomp_ztensor_itranspose_scale021(const long long matstride, int nmat, int n, const double complex *alpha, + double complex *A, int lda) +{ + for (int imat = 0; imat < nmat; imat++) { + NPomp_z_itranspose_scale(n, alpha, A + imat * matstride, lda); + } +} \ No newline at end of file diff --git a/pyscf/lib/np_helper/np_helper.h b/pyscf/lib/np_helper/np_helper.h index 3ed8d05574..e92e8ab957 100644 --- a/pyscf/lib/np_helper/np_helper.h +++ b/pyscf/lib/np_helper/np_helper.h @@ -16,6 +16,7 @@ * Author: Qiming Sun */ +#include #include #define BLOCK_DIM 104 @@ -46,6 +47,13 @@ void NPztranspose(int n, int m, double complex *a, double complex *at); void NPdtranspose_021(int *shape, double *a, double *at); void NPztranspose_021(int *shape, double complex *a, double complex *at); +void NPomp_d_itranspose_scale(const int n, const double alpha, double *A, int lda); +void NPomp_z_itranspose_scale(const int n, const double complex *alphaptr, double complex *A, int lda); +void NPomp_dtensor_itranspose_scale021(const long long matstride, int nmat, int n, const double alpha, + double *A, int lda); +void NPomp_ztensor_itranspose_scale021(const long long matstride, int nmat, int n, const double complex *alpha, + double complex *A, int lda); + void NPdunpack_tril_2d(int count, int n, double *tril, double *mat, int hermi); void NPzunpack_tril_2d(int count, int n, double complex *tril, double complex *mat, int hermi); diff --git a/pyscf/lib/numpy_helper.py b/pyscf/lib/numpy_helper.py index b2d17454d5..020aa64a8d 100644 --- a/pyscf/lib/numpy_helper.py +++ b/pyscf/lib/numpy_helper.py @@ -540,6 +540,39 @@ def takebak_2d(out, a, idx, idy, thread_safe=True): ctypes.c_int(thread_safe)) return out + +def inplace_transpose_scale(a, alpha=1.0): + """In-place parallel scaling and transposition of a square matrix + + Parameters + ---------- + a : ndarray + Square matrix of size (n,n) to be scaled and transposed. + Does not need to be contiguous; lda can exceed n. + alpha : float, optional + scaling factor, by default 1.0 + """ + assert a.ndim == 2 + assert a.shape[0] == a.shape[1] + n = a.shape[0] + astrides = [s // a.itemsize for s in a.strides] + lda = max(astrides) + assert min(astrides) == 1 + if a.dtype == numpy.double: + _np_helper.NPomp_d_itranspose_scale( + ctypes.c_int(n), ctypes.c_double(alpha), + a.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(lda) + ) + elif a.dtype == numpy.complex128: + alpha_arr = numpy.array([alpha], dtype=numpy.complex128) + _np_helper.NPomp_z_itranspose_scale( + ctypes.c_int(n), alpha_arr.ctypes.data_as(ctypes.c_void_p), + a.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(lda) + ) + else: + raise NotImplementedError + return a + def transpose(a, axes=None, inplace=False, out=None): '''Transposing an array with better memory efficiency @@ -550,16 +583,45 @@ def transpose(a, axes=None, inplace=False, out=None): [ 1. 1. 1.]] ''' if inplace: - arow, acol = a.shape[:2] - assert arow == acol - tmp = numpy.empty((BLOCK_DIM,BLOCK_DIM)) - for c0, c1 in misc.prange(0, acol, BLOCK_DIM): - for r0, r1 in misc.prange(0, c0, BLOCK_DIM): - tmp[:c1-c0,:r1-r0] = a[c0:c1,r0:r1] - a[c0:c1,r0:r1] = a[r0:r1,c0:c1].T - a[r0:r1,c0:c1] = tmp[:c1-c0,:r1-r0].T - # diagonal blocks - a[c0:c1,c0:c1] = a[c0:c1,c0:c1].T + if a.ndim == 2: + inplace_transpose_scale(a) + elif a.ndim == 3 and axes == (0,2,1): + assert a.shape[1] == a.shape[2] + astrides = [a.strides[i]//a.itemsize for i in (1, 2)] + lda = max(astrides) + assert min(astrides) == 1 + if a.dtype == numpy.double: + _np_helper.NPomp_dtensor_itranspose_scale021( + ctypes.c_longlong(a.strides[0]//a.itemsize), + ctypes.c_int(a.shape[0]), + ctypes.c_int(a.shape[1]), + ctypes.c_double(1.0), + a.ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(lda) + ) + elif a.dtype == numpy.complex128: + one_cplx = numpy.array([1.0], dtype=numpy.complex128) + _np_helper.NPomp_ztensor_itranspose_scale021( + ctypes.c_longlong(a.strides[0]//a.itemsize), + ctypes.c_int(a.shape[0]), + ctypes.c_int(a.shape[1]), + one_cplx.ctypes.data_as(ctypes.c_void_p), + a.ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(lda) + ) + else: + raise NotImplementedError + else: + arow, acol = a.shape[:2] + assert arow == acol + tmp = numpy.empty((BLOCK_DIM,BLOCK_DIM)) + for c0, c1 in misc.prange(0, acol, BLOCK_DIM): + for r0, r1 in misc.prange(0, c0, BLOCK_DIM): + tmp[:c1-c0,:r1-r0] = a[c0:c1,r0:r1] + a[c0:c1,r0:r1] = a[r0:r1,c0:c1].T + a[r0:r1,c0:c1] = tmp[:c1-c0,:r1-r0].T + # diagonal blocks + a[c0:c1,c0:c1] = a[c0:c1,c0:c1].T return a if (not a.flags.c_contiguous diff --git a/pyscf/lib/test/test_numpy_helper.py b/pyscf/lib/test/test_numpy_helper.py index 0b9ca0ec57..dce15c50ba 100644 --- a/pyscf/lib/test/test_numpy_helper.py +++ b/pyscf/lib/test/test_numpy_helper.py @@ -22,6 +22,30 @@ from pyscf import lib class KnownValues(unittest.TestCase): + def test_inplace_transpose_scale(self): + a = numpy.random.random((5,5)) + acopy = a.copy() + with lib.with_omp_threads(4): + lib.transpose(a, inplace=True) + self.assertAlmostEqual(abs(a.T - acopy).max(), 0, 12) + + a = numpy.random.random((405,405))-1j + acopy = a.copy() + lib.transpose(a, inplace=True) + self.assertAlmostEqual(abs(a.T - acopy).max(), 0, 12) + a[:] = acopy + lib.inplace_transpose_scale(a, 1.5) + self.assertAlmostEqual(abs(a.T - acopy*1.5).max(), 0, 12) + a = numpy.random.random((2, 405, 405)) + acopy = a.copy() + with lib.with_omp_threads(1): + lib.transpose(a, axes=(0,2,1), inplace=True) + self.assertAlmostEqual(abs(a - acopy.transpose(0,2,1)).max(), 0, 12) + a[:] = acopy + with lib.with_omp_threads(4): + lib.transpose(a, axes=(0,2,1), inplace=True) + self.assertAlmostEqual(abs(a - acopy.transpose(0,2,1)).max(), 0, 12) + def test_transpose(self): a = numpy.random.random((400,900)) self.assertAlmostEqual(abs(a.T - lib.transpose(a)).max(), 0, 12) From 2c7f7625fd2719b8f3e9715e40c3937cab65c06e Mon Sep 17 00:00:00 2001 From: Sebastian Ehlert Date: Sun, 10 Nov 2024 15:46:23 +0100 Subject: [PATCH 24/35] Add def2-mtzvp and def2-mtzvpp basis sets for 3c methods --- pyscf/gto/basis/__init__.py | 2 + pyscf/gto/basis/def2-mtzvp.dat | 4719 ++++++++++++++++++++++++++++++ pyscf/gto/basis/def2-mtzvpp.dat | 4739 +++++++++++++++++++++++++++++++ 3 files changed, 9460 insertions(+) create mode 100644 pyscf/gto/basis/def2-mtzvp.dat create mode 100644 pyscf/gto/basis/def2-mtzvpp.dat diff --git a/pyscf/gto/basis/__init__.py b/pyscf/gto/basis/__init__.py index ae54b13bd8..1894514a7b 100644 --- a/pyscf/gto/basis/__init__.py +++ b/pyscf/gto/basis/__init__.py @@ -158,6 +158,8 @@ 'def2tzvppd' : 'def2-tzvppd.dat', 'def2tzvpp' : 'def2-tzvpp.dat' , 'def2tzvp' : 'def2-tzvp.dat' , + 'def2mtzvpp' : 'def2-mtzvpp.dat', + 'def2mtzvp' : 'def2-mtzvp.dat' , 'def2qzvpd' : 'def2-qzvpd.dat' , 'def2qzvppd' : 'def2-qzvppd.dat', 'def2qzvpp' : 'def2-qzvpp.dat' , diff --git a/pyscf/gto/basis/def2-mtzvp.dat b/pyscf/gto/basis/def2-mtzvp.dat new file mode 100644 index 0000000000..524ec0da14 --- /dev/null +++ b/pyscf/gto/basis/def2-mtzvp.dat @@ -0,0 +1,4719 @@ +#---------------------------------------------------------------------- +# Basis Set Exchange +# Version 0.10 +# https://www.basissetexchange.org +#---------------------------------------------------------------------- +# Basis set: def2-mTZVP +# Description: def2-mTZVP basis for B97-3c method +# Role: orbital +# Version: 1 (Data from Sebastian Ehlert) +#---------------------------------------------------------------------- + + +BASIS "ao basis" SPHERICAL PRINT +#BASIS SET: (5s) -> [3s] +H S + 34.061341 .60251978E-02 + 5.1235746 .45021094E-01 + 1.1646626 .20189726 +H S + .32723041 1.0000000 +H S + .10307241 1.0000000 +#BASIS SET: (5s) -> [3s] +He S + 98.078321616 .75803064967E-02 + 14.764404247 .54848620937E-01 + 3.3185831473 .22074382186 +He S + .87413869551 1.0000000000 +He S + .24459897208 1.0000000000 +#BASIS SET: (11s,2p) -> [5s,1p] +Li S + 6269.2628010 .20540968826E-03 + 940.31612431 .15916554089E-02 + 214.22107528 .82869829707E-02 + 60.759840184 .33856374249E-01 + 19.915152032 .11103225876 + 7.3171509797 .27449383329 +Li S + 2.9724674216 .23792456411 + 1.2639852314 .30765411924 +Li S + .51427489953 1.0000000000 +Li S + .77030885901E-01 1.0000000000 +Li S + .28938896433E-01 1.0000000000 +Li P + .45 0.371 + .10 1.00 +#BASIS SET: (11s,4p) -> [5s,2p] +Be S + 4700.2365626 .23584389316E-03 + 704.82845622 .18243791019E-02 + 160.43110478 .93966148224E-02 + 45.425347336 .36908924159E-01 + 14.798334125 .10897561281 + 5.3512452537 .21694284551 +Be S + 2.1542044819 .44695408857 + .93363744400 .20866985771 +Be S + .18791432989 1.0000000000 +Be S + .74648267947E-01 1.0000000000 +Be S + .32650484598E-01 1.0000000000 +Be P + 3.6316917145 -.29033998305E-01 + .71695694366 -.16877854032 + .19541932860 -.51403419628 +Be P + .60515465890E-01 1.0000000000 +#BASIS SET: (11s,6p,1d) -> [5s,3p,1d] +B S + 8564.8660687 0.22837198155E-03 + 1284.1516263 0.17682576447E-02 + 292.27871604 0.91407080516E-02 + 82.775469176 0.36342638989E-01 + 27.017939269 0.11063458441 + 9.8149619660 0.23367344321 +B S + 3.9318559059 0.41818777978 + 1.6595599712 0.22325473798 +B S + 0.35762965239 1.0000000000 +B S + 0.14246277496 1.0000000000 +B S + 0.60560594768E-01 1.0000000000 +B P + 22.453875803 0.50265575179E-02 + 5.1045058330 0.32801738965E-01 + 1.4986081344 0.13151230768 + 0.50927831315 0.33197167769 +B P + 0.18147077798 0.47314319570 +B P + 0.64621893904E-01 0.25802783943 +B D + 0.70000000000 1.0000000000 +#BASIS SET: (11s,6p,1d) -> [5s,3p,1d] +C S + 13575.349682 .22245814352E-03 + 2035.2333680 .17232738252E-02 + 463.22562359 .89255715314E-02 + 131.20019598 .35727984502E-01 + 42.853015891 .11076259931 + 15.584185766 .24295627626 +C S + 6.2067138508 .41440263448 + 2.5764896527 .23744968655 +C S + .57696339419 1.0000000000 +C S + .22972831358 1.0000000000 +C S + .95164440028E-01 1.0000000000 +C P + 34.697232244 .53333657805E-02 + 7.9582622826 .35864109092E-01 + 2.3780826883 .14215873329 + .81433208183 .34270471845 +C P + .28887547253 .46445822433 +C P + .10056823671 .24955789874 +C D + .80 1.00 +#BASIS SET: (11s,6p,1d) -> [5s,3p,1d] +N S + 19730.800647 .21887984991E-03 + 2957.8958745 .16960708803E-02 + 673.22133595 .87954603538E-02 + 190.68249494 .35359382605E-01 + 62.295441898 .11095789217 + 22.654161182 .24982972552 +N S + 8.9791477428 .40623896148 + 3.6863002370 .24338217176 +N S + .84660076805 1.0000000000 +N S + .33647133771 1.0000000000 +N S + .13647653675 1.0000000000 +N P + 49.200380510 .55552416751E-02 + 11.346790537 .38052379723E-01 + 3.4273972411 .14953671029 + 1.1785525134 .34949305230 +N P + .41642204972 .45843153697 +N P + .14260826011 .24428771672 +N D + 0.8000000 1.0000000 +#BASIS SET: (11s,6p,2d) -> [5s,3p,2d] +O S + 27032.382631 0.21726302465E-03 + 4052.3871392 0.16838662199E-02 + 922.32722710 0.87395616265E-02 + 261.24070989 0.35239968808E-01 + 85.354641351 0.11153519115 + 31.035035245 0.25588953961 +O S + 12.260860728 0.39768730901 + 4.9987076005 0.24627849430 +O S + 1.1703108158 1.0000000000 +O S + 0.46474740994 1.0000000000 +O S + 0.18504536357 1.0000000000 +O P + 63.274954801 0.60685103418E-02 + 14.627049379 0.41912575824E-01 + 4.4501223456 0.16153841088 + 1.5275799647 0.35706951311 +O P + 0.52935117943 0.44794207502 +O P + 0.17478421270 0.24446069663 +O D + 0.90000000000 1.0000000000 +O D + 0.15000000000 1.0000000000 +#BASIS SET: (11s,6p,1d) -> [5s,3p,1d] +F S + 35479.100441 0.21545014888E-03 + 5318.4728983 0.16700686527E-02 + 1210.4810975 0.86733211476E-02 + 342.85518140 0.35049933175E-01 + 112.01943181 0.11165320133 + 40.714740248 0.25988506647 +F S + 16.039678111 0.39422966880 + 6.5038186740 0.24998238551 +F S + 1.5440477509 1.0000000000 +F S + 0.61223452862 1.0000000000 +F S + 0.24027979698 1.0000000000 +F P + 80.233900483 0.63685999134E-02 + 18.594010743 0.44303143530E-01 + 5.6867902653 0.16867248708 + 1.9511006294 0.36166346255 +F P + 0.66970211298 0.44202901491 +F P + 0.21651300410 0.24319875730 +F D + 0.90000000000 1.0000000000 +#BASIS SET: (11s,6p,1d) -> [5s,3p,1d] +Ne S + 45069.464022 0.21687155182E-03 + 6755.9768656 0.16812736757E-02 + 1537.6502864 0.87356062782E-02 + 435.51697667 0.35361266922E-01 + 142.28655638 0.11321521454 + 51.692153804 0.26654653104 +Ne S + 20.315870490 0.39631959951 + 8.2021942646 0.25582811251 +Ne S + 1.9681276278 1.0000000000 +Ne S + 0.77904756001 1.0000000000 +Ne S + 0.30229502043 1.0000000000 +Ne P + 99.782996032 0.65569234163E-02 + 23.176124101 0.45888009138E-01 + 7.1163945872 0.17331287812 + 2.4418711435 0.36475267512 +Ne P + 0.83389605766 0.43831075171 +Ne P + 0.26607311301 0.24160029835 +Ne D + 1.0000000000 1.0000000000 +#BASIS SET: (14s,7p) -> [5s,3p] +Na S + 26041.109927 .61806342811E-03 + 3906.1268548 .47748604414E-02 + 888.97454993 .24471684829E-01 + 251.45497961 .94755394977E-01 + 81.650143512 .26867496920 + 28.904158401 .47925475440 + 10.625782932 .33248591469 +Na S + 53.769410179 .19527731872E-01 + 16.308243025 .92648010794E-01 + 2.3730384125 -.39938670172 +Na S + .95730772603 1.6428595391 + .40806460959 .55692596966 +Na S + .49967582329E-01 1.0000000000 +Na S + .19268616250E-01 1.0000000000 +Na P + 138.07979989 .57951891929E-02 + 32.232700393 .41620846251E-01 + 9.9816075360 .16281916885 + 3.4822033928 .36011784647 + 1.2299134620 .44858979889 +Na P + .41743959423 .23040759559 +Na P + .052 1.00 +#BASIS SET: (14s,7p) -> [5s,3p] +Mg S + 31438.349555 .60912311326E-03 + 4715.5153354 .47066196465E-02 + 1073.1629247 .24135820657E-01 + 303.57238768 .93628959834E-01 + 98.626251042 .26646742093 + 34.943808417 .47890929917 + 12.859785199 .33698490286 +Mg S + 64.876913004 .19180889307E-01 + 19.725520777 .90913704392E-01 + 2.8951804339 -.39563756125 +Mg S + 1.1960454710 1.6827603373 + .54329451156 .52141091954 +Mg S + .10099104092 1.0000000000 +Mg S + .36865728085E-01 1.0000000000 +Mg P + 179.87189612 .53799549018E-02 + 42.120069376 .39318014098E-01 + 13.120503032 .15740129476 + 4.6257503609 .35919094128 + 1.6695211016 .45533379310 +Mg P + .58551012105 .21986432910 +Mg P + .18914796195 1.0000000000 +#BASIS SET: (14s,9p,1d) -> [5s,4p,1d] +Al S + 37792.550772 0.57047888709E-03 + 5668.0682165 0.44093016538E-02 + 1289.8582841 0.22630967411E-01 + 364.86596028 0.88025644295E-01 + 118.57631515 0.25223701612 + 42.024867605 0.45960547169 + 15.499501629 0.33277886014 +Al S + 75.208026598 0.19250560190E-01 + 23.031408972 0.87906743952E-01 + 3.6348797649 -0.34246704535 +Al S + 1.6065049957 1.5106266058 + 0.76103394581 0.58071016470 +Al S + 0.16556708849 1.0000000000 +Al S + 0.60041577113E-01 1.0000000000 +Al P + 452.52303192 0.23110812466E-02 + 107.08195049 0.18568641823E-01 + 34.131021255 0.87216237035E-01 + 12.587037428 0.26902101523 + 4.9811919704 0.52128324272 + 2.0070350900 0.60271687494 +Al P + 0.80083714374 1.0000000000 +Al P + 0.20178927472 1.0000000000 +Al P + 0.57895550392E-01 1.0000000000 +Al D + 0.45000000000 1.0000000000 +#BASIS SET: (14s,9p,1d) -> [5s,4p,1d] +Si S + 44773.358078 .55914765868E-03 + 6717.1992104 .43206040189E-02 + 1528.8960325 .22187096460E-01 + 432.54746585 .86489249116E-01 + 140.61505226 .24939889716 + 49.857636724 .46017197366 + 18.434974885 .34250236575 +Si S + 86.533886111 .21300063007E-01 + 26.624606846 .94676139318E-01 + 4.4953057159 -.32616264859 +Si S + 2.1035045710 1.3980803850 + 1.0106094922 .63865786699 +Si S + .23701751489 1.0000000000 +Si S + .85703405362E-01 1.0000000000 +Si P + 394.47503628 .26285693959E-02 + 93.137683104 .20556257749E-01 + 29.519608742 .92070262801E-01 + 10.781663791 .25565889739 + 4.1626574778 .42111707185 + 1.6247972989 .34401746318 +Si P + .54306660493 1.0000000000 +Si P + .20582073956 1.0000000000 +Si P + .70053487306E-01 1.0000000000 +Si D + 0.50000000000 1.0000000000 +#BASIS SET: (14s,9p,1d) -> [5s,4p,1d] +P S + 52426.999233 .55207164100E-03 + 7863.2660552 .42678595308E-02 + 1789.5227333 .21931529186E-01 + 506.27300165 .85667168373E-01 + 164.60698546 .24840686605 + 58.391918722 .46336753971 + 21.643663201 .35350558156 +P S + 99.013837620 .21895679958E-01 + 30.550439817 .95650470295E-01 + 5.4537087661 -.29454270186 +P S + 2.6503362563 1.3294381200 + 1.2726688867 .66109396473 +P S + .31645005203 1.0000000000 +P S + .11417466938 1.0000000000 +P P + 472.27219248 .25710623052E-02 + 111.58882756 .20250297999E-01 + 35.445936418 .91580716787E-01 + 12.990776875 .25749454014 + 5.0486221658 .42862899758 + 1.9934049566 .34359817849 +P P + .66527284430 1.0000000000 +P P + .25516832128 1.0000000000 +P P + .90357762251E-01 1.0000000000 +P D + 0.5500000 1.0000000 +#BASIS SET: (14s,9p,1d) -> [5s,4p,1d] +S S + 60700.928104 .54695944225E-03 + 9102.6106854 .42297224557E-02 + 2071.4166009 .21747824159E-01 + 586.02476821 .85100053589E-01 + 190.55395021 .24799128459 + 67.630384260 .46703640406 + 25.127306905 .36434587550 +S S + 112.57463010 .21670040240E-01 + 34.795554217 .93602301760E-01 + 6.5115556215 -.26068001422 +S S + 3.2399032261 1.2842089435 + 1.5477160881 .66036416584 +S S + .40541030112 1.0000000000 +S S + .14550651059 1.0000000000 +S P + 564.36716027 .24796796317E-02 + 133.42624379 .19677930250E-01 + 42.468271189 .89980008258E-01 + 15.616527580 .25705880575 + 6.1093988469 .43515167292 + 2.4404160198 .34883240595 +S P + .83882201296 1.0000000000 +S P + .31288746900 1.0000000000 +S P + .10770109004 1.0000000000 +S D + .55 1.00 +#BASIS SET: (14s,9p,1d) -> [5s,4p,1d] +Cl S + 69507.990945 0.54314897497E-03 + 10426.156880 0.41990463961E-02 + 2373.2334061 0.21592141679E-01 + 671.56420071 0.84598850094E-01 + 218.41999790 0.24757249724 + 77.572249714 0.47016930228 + 28.888815277 0.37436370716 +Cl S + 127.10527185 0.25182166603E-01 + 39.339582961 0.10786112456 + 7.6740679989 -0.27408821574 +Cl S + 3.8745627630 1.3213875014 + 1.8385832573 0.68636955368 +Cl S + 0.50229057542 1.0000000000 +Cl S + 0.17962723420 1.0000000000 +Cl P + 666.50423284 0.23632663836E-02 + 157.64241690 0.18879300374E-01 + 50.262520978 0.87206341273E-01 + 18.536078105 0.25285612970 + 7.2940532777 0.43507154820 + 2.9433248995 0.35026513165 +Cl P + 1.0404970818 1.0000000000 +Cl P + 0.38456415080 1.0000000000 +Cl P + 0.13069642732 1.0000000000 +Cl D + 0.55000000000 1.0000000000 +#BASIS SET: (14s,9p,1d) -> [5s,4p,1d] +Ar S + 79111.422998 0.51029325002E-03 + 11864.746009 0.39463036981E-02 + 2700.1642973 0.20307073910E-01 + 763.95943485 0.79691825214E-01 + 248.45150561 0.23420623836 + 88.283581000 0.44833849481 + 32.948607069 0.36408167400 +Ar S + 142.55358000 0.26387407001E-01 + 44.163688009 0.11226433999 + 8.9524995000 -0.26178922001 +Ar S + 4.5546920941 1.3002484998 + 2.1444079001 0.67197237009 +Ar S + 0.60708777004 1.0000000000 +Ar S + 0.21651431999 1.0000000000 +Ar P + 776.77541998 0.22028005003E-02 + 183.80107018 0.17694180008E-01 + 58.694003175 0.82431293717E-01 + 21.701591695 0.24207278863 + 8.5821489635 0.42263558251 + 3.4922679161 0.34151806086 +Ar P + 1.2637426998 1.0000000000 +Ar P + 0.46607870005 1.0000000000 +Ar P + 0.15766003000 1.0000000000 +Ar D + 0.55000000000 1.0000000000 +#BASIS SET: (17s,11p) -> [6s,4p] +K S + 153976.18325 .23662636107E-03 + 23082.497672 .18342929137E-02 + 5253.2344745 .95310527769E-02 + 1486.9550133 .38638406980E-01 + 484.06333726 .12480768502 + 173.56653980 .29278861009 + 67.116381464 .40633425860 + 26.339502054 .20077215860 +K S + 172.87693567 -.24200960936E-01 + 53.058649063 -.11553095040 + 7.9212753964 .57455545175 + 3.2108880472 .57023185107 +K S + 4.5662070895 -.22615763466 + .70209907282 .75528392045 +K S + .28258942635 1.0000000000 +K S + .35805824617E-01 1.0000000000 +K S + .15819213245E-01 1.0000000000 +K P + 728.18449873 .26150689792E-02 + 172.13265061 .20673630835E-01 + 54.829847075 .93205603870E-01 + 20.166266494 .25436518210 + 7.8610728806 .39131132810 + 3.1105213132 .22481345943 +K P + 11.757337492 -.25777289217E-01 + 1.5139617411 .57359428604 + .58328591795 1.0798320002 +K P + .21570478076 1.0000000000 +K P + .041737 1.000000 +#BASIS SET: (17s,11p,4d) -> [6s,4p,2d] +Ca S + 172517.32685 .23317502546E-03 + 25861.519275 .18076521980E-02 + 5885.6618668 .93943844255E-02 + 1665.9730031 .38108409009E-01 + 542.36718148 .12331203853 + 194.57803492 .29004470954 + 75.303597636 .40587151157 + 29.574062589 .20398410743 +Ca S + 191.20074660 -.24419759759E-01 + 58.840299883 -.11547027448 + 8.9642540845 .56356636717 + 3.6856960541 .56709682704 +Ca S + 5.2464289726 -.22825334325 + .84862621528 .72625219172 +Ca S + .36743300538 1.0000000000 +Ca S + .66821582613E-01 1.0000000000 +Ca S + .26759730445E-01 1.0000000000 +Ca P + 836.97262058 .25258346092E-02 + 197.93040142 .20076506686E-01 + 63.135558054 .91302987366E-01 + 23.282687170 .25247029915 + 9.1176444932 .39426326344 + 3.6336120139 .23011559492 +Ca P + 13.494163120 -.26495021951E-01 + 1.8139259790 .55088108210 + .71981826006 1.0280616620 +Ca P + .27629576992 1.0000000000 +Ca P + .074979 1.000000 +Ca D + 5.4979093879 0.73770011433E-01 + 1.3177128032 0.26052853169 + 0.32188682649 0.45233836380 +Ca D + 0.70528614919E-01 1.0000000000 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Sc S + 191612.91874 .23076475942E-03 + 28723.850363 .17890329946E-02 + 6537.0116490 .92990401140E-02 + 1850.3097171 .37739438011E-01 + 602.38855156 .12227148359 + 216.17324766 .28814821470 + 83.712517880 .40517543099 + 32.908707189 .20566019623 +Sc S + 211.34393234 -.24527991462E-01 + 65.128920139 -.11570158142 + 10.034311535 .55995283317 + 4.1596884597 .56087765073 +Sc S + 6.0009041613 -.22840494325 + .98255784150 .71948970378 +Sc S + .42483192773 1.0000000000 +Sc S + .77185462096E-01 1.0000000000 +Sc S + .30147219702E-01 1.0000000000 +Sc P + 947.34122823 .24737208744E-02 + 224.09699732 .19742967060E-01 + 71.560334882 .90357147549E-01 + 26.444824490 .25201602503 + 10.393798285 .39675535929 + 4.1606304559 .23208624517 +Sc P + 15.565737135 -.27129423974E-01 + 2.1121544865 .55109256629 + .84184709021 1.0090635806 +Sc P + .32297542652 1.0000000000 +Sc P + .089748 1.000000 +Sc D + 30.989390993 .11902837431E-01 + 8.6905465069 .67655856850E-01 + 2.9520256337 .21332539722 + 1.0761910745 .38391075578 +Sc D + .38338915095 .43354716259 +Sc D + .12534686113 .24509263822 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Ti S + 211575.69025 .23318151011E-03 + 31714.945058 .18079690851E-02 + 7217.5476543 .93984311352E-02 + 2042.9394247 .38156853618E-01 + 665.12896208 .12374757197 + 238.74942264 .29208551143 + 92.508691001 .41226800855 + 36.403919209 .21090534061 +Ti S + 232.72624607 -.24920140738E-01 + 71.791209711 -.11746490087 + 11.158534615 .56503342318 + 4.6548135416 .56211101812 +Ti S + 6.8034629174 -.23011425503 + 1.1201076403 .72103186735 +Ti S + .48080118839 1.0000000000 +Ti S + .85157274977E-01 1.0000000000 +Ti S + .32657477046E-01 1.0000000000 +Ti P + 1063.1474732 .24690839320E-02 + 251.56507061 .19773345523E-01 + 80.408554854 .90987976672E-01 + 29.768193269 .25559900413 + 11.736830556 .40489386764 + 4.7142375230 .23693402558 +Ti P + 17.796803704 -.27878639615E-01 + 2.4272698680 .55672914668 + .96823445537 1.0055447350 +Ti P + .37056694165 1.0000000000 +Ti P + .101561 1.000000 +Ti D + 37.713384723 .11513835092E-01 + 10.692931184 .67246343996E-01 + 3.6728446990 .21484207775 + 1.3588590303 .38890892779 +Ti D + .49213295253 .43040835243 +Ti D + .16330520653 .23253305465 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +V S + 232340.65058 .23072410092E-03 + 34828.841170 .17888178962E-02 + 7926.5448691 .92992490131E-02 + 2243.7733046 .37761463347E-01 + 730.59322944 .12255909662 + 262.32219631 .28963508811 + 101.70403805 .41004702955 + 40.064784617 .21113610858 +V S + 255.24014968 -.24458116338E-01 + 78.804646961 -.11527205366 + 12.340598946 .55174749453 + 5.1742019219 .54504528489 +V S + 7.6513894469 -.22967638286 + 1.2639759898 .71683769077 +V S + .53861761721 1.0000000000 +V S + .92719296124E-01 1.0000000000 +V S + .34998055176E-01 1.0000000000 +V P + 1184.2369151 .24449826729E-02 + 280.23075192 .19643454466E-01 + 89.643627137 .90796949190E-01 + 33.242411253 .25650768222 + 13.144514452 .40815393750 + 5.2948534140 .23860378268 +V P + 20.175586851 -.28241489023E-01 + 2.7605865197 .55574635619 + 1.1008900902 .99319919270 +V P + .42013310739 1.0000000000 +V P + .111248 1.000000 +V D + 43.861134864 .11487174238E-01 + 12.516021891 .68247153977E-01 + 4.3313854957 .21837784195 + 1.6138855773 .39245212296 +V D + .58749573961 .42634466786 +V D + .19515723011 .22646562601 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Cr S + 254477.80704 .23386945693E-03 + 38131.797054 .18142601800E-02 + 8675.2930607 .94363925721E-02 + 2455.0099848 .38343639367E-01 + 799.16217787 .12459194837 + 286.90021489 .29489696029 + 111.25413232 .41846149607 + 43.864152636 .21633763420 +Cr S + 279.32669173 -.23450908111E-01 + 86.274732376 -.11080370027 + 13.555756113 .53028965842 + 5.6978112751 .51603516947 +Cr S + 8.5636582615 -.38109545675 + 1.3988296768 1.1991591436 +Cr S + .57288171116 1.0000000000 +Cr S + .90096171317E-01 1.0000000000 +Cr S + .34125885135E-01 1.0000000000 +Cr P + 1306.4398864 .24277326185E-02 + 309.25311441 .19544041017E-01 + 98.996273963 .90651794553E-01 + 36.756916451 .25699279154 + 14.566657077 .40935504891 + 5.8739937432 .23729388849 +Cr P + 22.890999695 -.28166026613E-01 + 3.0855001822 .56034120148 + 1.2132329118 .98119019650 +Cr P + .44931680699 1.0000000000 +Cr P + .120675 1.000000 +Cr D + 43.720074476 .13622964026E-01 + 12.391242652 .78935180133E-01 + 4.2639442006 .23833840000 + 1.5525221790 .39526851122 +Cr D + .53761929485 .41061717056 +Cr D + .16493173074 .24440410795 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Mn S + 277185.00153 .22838385133E-03 + 41550.769890 .17707650375E-02 + 9455.9700152 .92077209994E-02 + 2676.5206482 .37415971825E-01 + 871.46687530 .12164861426 + 312.98306420 .28824392499 + 121.44454051 .41041600847 + 47.922598829 .21372375145 +Mn S + 303.66723163 -.24589926140E-01 + 93.881403187 -.11602608038 + 14.879421214 .55112059677 + 6.2865200745 .53707560756 +Mn S + 9.4858591337 -.22889262695 + 1.5698706158 .71196169587 +Mn S + .65903213608 1.0000000000 +Mn S + .10686292371 1.0000000000 +Mn S + .39267435433E-01 1.0000000000 +Mn P + 1444.7978182 .23994136455E-02 + 342.06551197 .19369286864E-01 + 109.58400891 .90236108988E-01 + 40.747988173 .25745467851 + 16.188626566 .41272351958 + 6.5484505964 .24087700007 +Mn P + 25.357086437 -.28707174058E-01 + 3.4830168782 .55208100712 + 1.3858800906 .97226901379 +Mn P + .52555094893 1.0000000000 +Mn P + .127650 1.000000 +Mn D + 56.563189119 .11543245294532E-01 + 16.278734711 .70299845987196E-01 + 5.6964273914 .22450770821295 + 2.1411147942 .39703065434226 +Mn D + .78291801938 .41941039165375 +Mn D + .25952311214 .21887261672743 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Fe S + 300784.84637 .22806273096E-03 + 45088.970557 .17681788761E-02 + 10262.516317 .91927083490E-02 + 2905.2897293 .37355495807E-01 + 946.11487137 .12151108426 + 339.87832894 .28818881468 + 131.94425588 .41126612677 + 52.111494077 .21518583573 +Fe S + 329.48839267 -.24745216477E-01 + 101.92332739 -.11683089050 + 16.240462745 .55293621136 + 6.8840675801 .53601640182 +Fe S + 10.470693782 -.22912708577 + 1.7360039648 .71159319984 +Fe S + .72577288979 1.0000000000 +Fe S + .11595528203 1.0000000000 +Fe S + .41968227746E-01 1.0000000000 +Fe P + 1585.3959970 .23793960179E-02 + 375.38006499 .19253154755E-01 + 120.31816501 .90021836536E-01 + 44.788749031 .25798172356 + 17.829278584 .41492649744 + 7.2247153786 .24207474784 +Fe P + 28.143219756 -.29041755152E-01 + 3.8743241412 .55312260343 + 1.5410752281 .96771136842 +Fe P + .58285615250 1.0000000000 +Fe P + .134915 1.000000 +Fe D + 61.996675034 .11971972255E-01 + 17.873732552 .73210135410E-01 + 6.2744782934 .23103094314 + 2.3552337175 .39910706494 +Fe D + .85432239901 .41391589765 +Fe D + .27869254413 .21909269782 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Co S + 325817.01553 .22568462484E-03 + 48839.636453 .17499397533E-02 + 11114.937307 .91003134097E-02 + 3146.1603642 .36996256837E-01 + 1024.4378465 .12044269621 + 368.02508816 .28598731649 + 142.91229205 .40908312004 + 56.482649209 .21500145739 +Co S + 356.40298318 -.24767059678E-01 + 110.31165215 -.11702139134 + 17.659634834 .55215522200 + 7.5059030479 .53246877060 +Co S + 11.501807176 -.22942470077 + 1.9081994606 .71180933514 +Co S + .79396696891 1.0000000000 +Co S + .12444448829 1.0000000000 +Co S + .44444645379E-01 1.0000000000 +Co P + 1731.1369144 .23905767685E-02 + 409.91750438 .19382999967E-01 + 131.45648578 .90905448509E-01 + 48.987439714 .26146681577 + 19.537078992 .42157264570 + 7.9287281634 .24571813557 +Co P + 31.076017584 -.29438069973E-01 + 4.2835180697 .55615568168 + 1.7022921563 .96772195064 +Co P + .64202908602 1.0000000000 +Co P + .141308 1.000000 +Co D + 68.140745239 .11983845360E-01 + 19.685241019 .73688540475E-01 + 6.9322128825 .23085496779 + 2.6025125694 .39281059225 +Co D + .94016837302 .40203412228 +Co D + .30381457794 .21415606743 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Ni S + 351535.72935 .22529386884E-03 + 52695.809283 .17468616223E-02 + 11992.468293 .90849992136E-02 + 3394.5776689 .36940748447E-01 + 1105.3594585 .12032819950 + 397.14677769 .28596715057 + 154.27542974 .40983020196 + 61.018723780 .21620642851 +Ni S + 384.45559739 -.24651279268E-01 + 119.04879199 -.11658505277 + 19.137012223 .54864126676 + 8.1526718562 .52640051122 +Ni S + 12.579408642 -.22797884293 + 2.0870866081 .70703738215 +Ni S + .86432568555 1.0000000000 +Ni S + .13283169217 1.0000000000 +Ni S + .46845327726E-01 1.0000000000 +Ni P + 1883.0907486 .23748258443E-02 + 445.95155320 .19289457172E-01 + 143.08430815 .90718211507E-01 + 53.372920722 .26181414117 + 21.321919357 .42309149832 + 8.6643561994 .24641686015 +Ni P + 34.144255211 -.29677129163E-01 + 4.7122455921 .55616824096 + 1.8709231845 .96357766460 +Ni P + .70370016267 1.0000000000 +Ni P + .146588 1.000000 +Ni D + 74.591603465 .12077454672E-01 + 21.590632752 .74637262154E-01 + 7.6246142580 .23236775502 + 2.8632206762 .39042651680 +Ni D + 1.0311063388 .39509498921 +Ni D + .33060760691 .21138769167 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Cu S + 377518.79923 .22811766128E-03 + 56589.984311 .17688035931E-02 + 12878.711706 .91993460227E-02 + 3645.3752143 .37411016434E-01 + 1187.0072945 .12189873737 + 426.46421902 .28983900714 + 165.70660164 .41531872174 + 65.598942707 .21905799287 +Cu S + 414.41265811 -.24682525053E-01 + 128.32056039 -.11716827406 + 20.622089750 .55301315941 + 8.7821226045 .52242718609 +Cu S + 13.741372006 -.22736061821 + 2.2431246833 .71761210873 +Cu S + .89370549079 1.0000000000 +Cu S + .10836699534 1.0000000000 +Cu S + .38806178058E-01 1.0000000000 +Cu P + 2034.7596692 .23524822298E-02 + 481.90468106 .19134070751E-01 + 154.67482963 .90171105278E-01 + 57.740576969 .26063284735 + 23.099052811 .42093485770 + 9.3882478591 .24344615121 +Cu P + 37.596171210 -.28991094530E-01 + 5.1240690810 .54919083831 + 2.0119996085 .93793330488 +Cu P + .73860686002 1.0000000000 +Cu P + .155065 1.000000 +Cu D + 74.129460637 .14363216676E-01 + 21.359842587 .86628177096E-01 + 7.4995240537 .25631430541 + 2.7601394169 .40374062368 +Cu D + .95362061236 .39427042447 +Cu D + .28420862520 .23091146816 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Zn S + 405924.31028 .22442017483E-03 + 60846.955735 .17402086626E-02 + 13847.343092 .90513339565E-02 + 3919.6158551 .36817341445E-01 + 1276.3594167 .12004850256 + 458.67254435 .28576057621 + 178.28725246 .41087462062 + 70.612192837 .21816962456 +Zn S + 443.88077950 -.24934274984E-01 + 137.55875267 -.11817955766 + 22.268083479 .55367318468 + 9.5217310606 .52628934936 +Zn S + 14.874114065 -.22929955254 + 2.4647517612 .71135484742 +Zn S + 1.0113272238 1.0000000000 +Zn S + .14919852089 1.0000000000 +Zn S + .51441872981E-01 1.0000000000 +Zn P + 2205.3508534 .23356240448E-02 + 522.35300699 .19031022634E-01 + 167.73055542 .89955758675E-01 + 62.670045373 .26113248631 + 25.109749456 .42348448173 + 10.225142681 .24618926885 +Zn P + 40.713442521 -.30029667592E-01 + 5.6247090696 .55575254864 + 2.2279949116 .95581013442 +Zn P + .83354741691 1.0000000000 +Zn P + .162455 1.000000 +Zn D + 88.554315311 .12728170015E-01 + 25.721525557 .79394499843E-01 + 9.1278367624 .24491506805 + 3.4312364064 .40390526479 +Zn D + 1.2308920645 .40158491145 +Zn D + .39031845112 .21579805034 +#BASIS SET: (17s,12p,7d) -> [6s,5p,3d] +Ga S + 435548.66254 0.23646329650E-03 + 65289.589031 0.18335271776E-02 + 14858.784256 0.95371863081E-02 + 4205.9734729 0.38803412468E-01 + 1369.6416431 0.12661604848 + 492.30348905 0.30175310292 + 191.41923233 0.43543934218 + 75.840558665 0.23282363780 +Ga S + 474.30810613 -0.26743707958E-01 + 147.10297560 -0.12654657542 + 23.982599435 0.58840346839 + 10.298230094 0.56324271589 +Ga S + 16.050381430 -0.24516439508 + 2.6988468784 0.74578049593 +Ga S + 1.1428588736 1.0000000000 +Ga S + 0.20217652251 1.0000000000 +Ga S + 0.71980152032E-01 1.0000000000 +Ga P + 2432.0171070 0.22434065928E-02 + 576.12049582 0.18342265336E-01 + 185.11584354 0.87279697167E-01 + 69.246572556 0.25684868351 + 27.818107777 0.42398378107 + 11.420229938 0.25701340043 +Ga P + 42.819661530 -0.19326519119E-01 + 6.3885901000 0.31571386917 + 2.6698993326 0.57617792822 +Ga P + 1.0781783834 1.0000000000 +Ga P + 0.22796559371 1.0000000000 +Ga P + 0.62836234833E-01 1.0000000000 +Ga D + 103.92331829 0.11464613652E-01 + 30.371094389 0.73625747383E-01 + 10.872078097 0.23505107382 + 4.1549137954 0.40318563513 + 1.5345659145 0.40824748152 +Ga D + 0.51114263830 0.20502439263 +Ga D + 0.20000000000 1.0000000000 +#BASIS SET: (17s,12p,7d) -> [6s,5p,3d] +Ge S + 466115.00592 0.22487264660E-03 + 69875.420762 0.17435426729E-02 + 15903.276716 0.90691482206E-02 + 4501.8233453 0.36906174685E-01 + 1466.0570924 0.12050167907 + 527.07841728 0.28748641703 + 205.00395074 0.41622321885 + 81.251596065 0.22397845695 +Ge S + 505.74661282 -0.25184609291E-01 + 156.96593744 -0.11898929721 + 25.761448176 0.54930135870 + 11.106654687 0.52939309129 +Ge S + 17.272059104 -0.22854595728 + 2.9438289048 0.68377930317 +Ge S + 1.2839164916 1.0000000000 +Ge S + 0.25873337445 1.0000000000 +Ge S + 0.93524913177E-01 1.0000000000 +Ge P + 2633.9346241 0.22143925310E-02 + 624.00161628 0.18140899141E-01 + 200.58528404 0.86632184922E-01 + 75.097081525 0.25649020592 + 30.214388474 0.42658611262 + 12.440087567 0.26200527313 +Ge P + 45.981316002 -0.20321767678E-01 + 6.9945654416 0.32013744527 + 2.9686001327 0.59051014555 +Ge P + 1.2320988495 1.0000000000 +Ge P + 0.28981614974 1.0000000000 +Ge P + 0.85564606447E-01 1.0000000000 +Ge D + 119.44887581 0.10586544521E-01 + 35.062915293 0.69601280945E-01 + 12.636924529 0.22807035287 + 4.8888672922 0.40301067220 + 1.8453195392 0.41304847015 +Ge D + 0.63571158892 0.19639209740 +Ge D + 0.30000000000 1.0000000000 +#BASIS SET: (17s,13p,7d) -> [6s,5p,3d] +As S + 498032.42158 .22740196900E-03 + 74656.868743 .17632816413E-02 + 16990.960004 .91728040381E-02 + 4809.6200321 .37337829344E-01 + 1566.2887055 .12199536117 + 563.21360499 .29137475324 + 219.11179978 .42326351479 + 86.866061030 .22921464278 +As S + 538.19512479 -.25254197297E-01 + 167.14850224 -.11915461115 + 27.605517159 .54628495980 + 11.947858521 .53001520976 +As S + 18.538023133 -.23479188136 + 3.2018985739 .69167053428 +As S + 1.4356522077 1.0000000000 +As S + .31837805200 1.0000000000 +As S + .11622632186 1.0000000000 +As P + 2678.9421546 .23318955287E-02 + 634.61765840 .19042149977E-01 + 203.93967606 .90229744913E-01 + 76.323890369 .26169037693 + 30.664124943 .41857168155 + 12.505056732 .23447830190 +As P + 49.256229549 -.21235539870E-01 + 7.7274891466 .30470206668 + 3.5410493476 .52888373107 + 1.6985585501 .37272250955 +As P + .76848071044 1.0000000000 +As P + .30050823260 1.0000000000 +As P + .98190639437E-01 1.0000000000 +As D + 135.33289305 .99291144106E-02 + 39.860212744 .66568843496E-01 + 14.446428359 .22275768307 + 5.6432900356 .40309224382 + 2.1668188623 .41671667946 +As D + .76514970569 .18935502288 +As D + .350 1.000 +#BASIS SET: (17s,13p,7d) -> [6s,5p,3d] +Se S + 531071.66696 .24108973168E-03 + 79603.044117 .18696431441E-02 + 18115.844240 .97271616536E-02 + 5127.8923194 .39604793031E-01 + 1669.9130839 .12948855136 + 600.57534527 .30959437289 + 233.70021247 .45115769216 + 92.672443932 .24579189033 +Se S + 571.57513675 -.26895707881E-01 + 177.63686375 -.12670989353 + 29.517767052 .57699001719 + 12.824399795 .56369075408 +Se S + 19.848235841 -.25132415534 + 3.4744018486 .72905416980 +Se S + 1.5988910849 1.0000000000 +Se S + .38333469387 1.0000000000 +Se S + .14049742459 1.0000000000 +Se P + 2815.3500566 .25569026854E-02 + 666.92558298 .20874026901E-01 + 214.34213188 .98772096250E-01 + 80.246687942 .28471821221 + 32.251081288 .45003584934 + 13.106432562 .24416091055 +Se P + 53.366108516 -.21558456273E-01 + 8.1827777195 .32662310638 + 3.6239945672 .57740499319 + 1.6341591401 .34301320826 +Se P + .58418320228 1.0000000000 +Se P + .23966269279 1.0000000000 +Se P + .88785134803E-01 1.0000000000 +Se D + 151.82910279 .93970276988E-02 + 44.839992523 .64086503991E-01 + 16.328999510 .21834238004 + 6.4305057612 .40314789649 + 2.5048025169 .41966491490 +Se D + .90271148434 .18366663432 +Se D + .350 1.000 +#BASIS SET: (17s,13p,7d) -> [6s,5p,3d] +Br S + 565073.25256 .23660314690E-03 + 84701.723179 .18348332508E-02 + 19276.271900 .95465849860E-02 + 5456.4284576 .38877142153E-01 + 1776.9503500 .12718314231 + 639.19398276 .30437662191 + 248.78823961 .44490940497 + 98.678305494 .24381643058 +Br S + 606.07824568 -.26527158709E-01 + 188.45598484 -.12484584809 + 31.497144506 .56468683559 + 13.736008320 .55555268564 +Br S + 21.203212766 -.24940920493 + 3.7616420178 .71213119743 +Br S + 1.7735933962 1.0000000000 +Br S + .45197413664 1.0000000000 +Br S + .16613377099 1.0000000000 +Br P + 3019.6955723 .24971049798E-02 + 715.35481126 .20419267596E-01 + 229.98328751 .96897148309E-01 + 86.167844615 .28053901252 + 34.667870802 .44606390473 + 14.113870307 .24410073923 +Br P + 57.085653082 -.21855950710E-01 + 8.8193845840 .32707075320 + 3.9340302872 .57855229520 + 1.7998830384 .33570987698 +Br P + .66899410512 1.0000000000 +Br P + .27136238231 1.0000000000 +Br P + .10083790243 1.0000000000 +Br D + 168.85370257 .89663981988E-02 + 49.977949919 .62062059316E-01 + 18.274913338 .21474732384 + 7.2455694631 .40335336746 + 2.8562315025 .42208813080 +Br D + 1.0459621144 .17874813267 +Br D + .350 1.000 +#BASIS SET: (17s,13p,7d) -> [6s,5p,3d] +Kr S + 600250.97575 .23740610399E-03 + 89976.650781 .18410240539E-02 + 20476.814225 .95795580699E-02 + 5796.1554078 .39020650488E-01 + 1887.5913196 .12772645628 + 679.11458519 .30596521300 + 264.38244511 .44857474437 + 104.88368574 .24722957327 +Kr S + 641.47370764 -.26745279805E-01 + 199.57524820 -.12571122567 + 33.545462954 .56483736390 + 14.683955144 .55972765539 +Kr S + 22.603101860 -.25298771800 + 4.0650682991 .70992159965 +Kr S + 1.9611027060 1.0000000000 +Kr S + .52465147979 1.0000000000 +Kr S + .19332399511 1.0000000000 +Kr P + 3232.9589614 .24885607974E-02 + 765.96442694 .20379007428E-01 + 246.33940810 .96977188584E-01 + 92.365283041 .28199960954 + 37.199509551 .45116254358 + 15.172166534 .24917131496 +Kr P + 60.931321698 -.22173603519E-01 + 9.4792600646 .32838462778 + 4.2564686326 .58124997120 + 1.9729313762 .32863541783 +Kr P + .76337108716 1.0000000000 +Kr P + .30943625526 1.0000000000 +Kr P + .11569704458 1.0000000000 +Kr D + 186.41760904 .86120284601E-02 + 55.274124345 .60394406304E-01 + 20.283219120 .21181331869 + 8.0884536976 .40366293413 + 3.2214033853 .42402860686 +Kr D + 1.1952170102 .17441742274 +Kr D + .400 1.000 +#BASIS SET: (7s,7p,3d) -> [6s,4p,3d] +Rb S + 7.4744618040 0.26997866363 + 6.7296180594 -0.42629251814 +Rb S + 2.7816640004 1.0000000000 +Rb S + 0.53452175148 1.0000000000 +Rb S + 0.22368793034 1.0000000000 +Rb S + 0.32410407052E-01 1.0000000000 +Rb S + 0.14171047424E-01 1.0000000000 +Rb P + 5.6720643194 0.48114224135E-01 + 3.3320183956 -0.18485131426 + 0.80150054910 0.42811864954 + 0.36302220227 0.58673165411 +Rb P + 0.15733924392 1.0000000000 +Rb P + 0.40000000000E-01 1.0000000000 +Rb P + 0.16000000000E-01 1.0000000000 +Rb D + 0.25907866956 0.76806746340E-01 +Rb D + 0.42507438045E-01 0.37846160487 +Rb D + 0.11909276840E-01 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Sr S + 10.000000000 -0.18530550262 + 8.5000000000 0.33970355376 +Sr S + 3.0057048856 1.0000000000 +Sr S + 0.61161287650 1.0000000000 +Sr S + 0.27393841217 1.0000000000 +Sr S + 0.57435564563E-01 1.0000000000 +Sr S + 0.23338198665E-01 1.0000000000 +Sr P + 7.5883077869 0.33731690287E-01 + 3.6731307392 -0.20523185005 + 0.90496618455 0.49209972665 + 0.43310256408 0.62105296512 +Sr P + 0.20222168964 1.0000000000 +Sr P + 0.72000000000E-01 1.0000000000 +Sr P + 0.25000000000E-01 1.0000000000 +Sr D + 3.6180810000 -0.75010000000E-02 + 0.99665600000 0.10809800000 + 0.39073500000 0.27854000000 +Sr D + 0.12277000000 1.0000000000 +Sr D + 0.36655000000E-01 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Y S + 10.000000000 -0.17487686796 + 8.5000000000 0.34152345084 +Y S + 3.3653905454 1.0000000000 +Y S + 0.68860679385 1.0000000000 +Y S + 0.31191502936 1.0000000000 +Y S + 0.70326042567E-01 1.0000000000 +Y S + 0.27733859327E-01 1.0000000000 +Y P + 8.0554093616 0.36410978939E-01 + 4.0163458751 -0.20872572547 + 1.0232915404 0.48956929335 + 0.49843561636 0.60611943833 +Y P + 0.23307661842 1.0000000000 +Y P + 0.80000000000E-01 1.0000000000 +Y P + 0.27000000000E-01 1.0000000000 +Y D + 3.9030833060 -0.98209792625E-02 + 1.1363234302 0.19183629664 + 0.45617043877 0.40597788539 +Y D + 0.17470950748 1.0000000000 +Y D + 0.61978796638E-01 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Zr S + 11.000000000 -0.19075595257 + 9.5000000000 0.33895588754 +Zr S + 3.6383667759 1.0000000000 +Zr S + 0.76822026698 1.0000000000 +Zr S + 0.34036824036 1.0000000000 +Zr S + 0.75261298085E-01 1.0000000000 +Zr S + 0.30131404705E-01 1.0000000000 +Zr P + 8.6066305543 0.40404260236E-01 + 4.4400979958 -0.21187745201 + 1.1281026946 0.49164266891 + 0.54346076310 0.57303370658 +Zr P + 0.25022406048 1.0000000000 +Zr P + 0.85000000000E-01 1.0000000000 +Zr P + 0.29000000000E-01 1.0000000000 +Zr D + 4.5567957795 -0.96190569023E-02 + 1.2904939797 0.20569990155 + 0.51646987222 0.41831381851 +Zr D + 0.19349797794 1.0000000000 +Zr D + 0.67309809967E-01 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Nb S + 12.000000000 -0.20219507530 + 10.500000000 0.33640105939 +Nb S + 3.9276062854 1.0000000000 +Nb S + 0.85976543258 1.0000000000 +Nb S + 0.39074087505 1.0000000000 +Nb S + 0.86387259879E-01 1.0000000000 +Nb S + 0.32906200326E-01 1.0000000000 +Nb P + 9.2056285646 0.43347689874E-01 + 4.8679632125 -0.21302479233 + 1.2442155792 0.48102127136 + 0.60390590312 0.53917858960 +Nb P + 0.27967675553 1.0000000000 +Nb P + 0.90000000000E-01 1.0000000000 +Nb P + 0.30000000000E-01 1.0000000000 +Nb D + 4.6170975867 -0.13574476955E-01 + 1.5663438480 0.20374310496 + 0.66952425826 0.42997453105 +Nb D + 0.27140946867 1.0000000000 +Nb D + 0.10054426592 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Mo S + 14.000000000 -0.22490043406 + 12.500000000 0.33151248555 +Mo S + 4.0921501803 1.0000000000 +Mo S + 0.97053602586 1.0000000000 +Mo S + 0.44217620170 1.0000000000 +Mo S + 0.92915024334E-01 1.0000000000 +Mo S + 0.35016314389E-01 1.0000000000 +Mo P + 8.8931117915 0.69994449475E-01 + 5.4689112270 -0.23547141883 + 1.3548473007 0.46315460007 + 0.65494867461 0.48820184710 +Mo P + 0.30428197472 1.0000000000 +Mo P + 0.10000000000 1.0000000000 +Mo P + 0.33000000000E-01 1.0000000000 +Mo D + 5.0044445497 -0.21587364862E-01 + 1.7736823324 0.20958680086 + 0.76950591696 0.43730880599 +Mo D + 0.31530878939 1.0000000000 +Mo D + 0.11754374390 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Tc S + 15.000000000 -0.19945408941 + 12.910581694 0.33689922245 +Tc S + 4.4493321158 1.0000000000 +Tc S + 1.0548409451 1.0000000000 +Tc S + 0.47909677246 1.0000000000 +Tc S + 0.99124162989E-01 1.0000000000 +Tc S + 0.36882799789E-01 1.0000000000 +Tc P + 10.027138011 0.61481602710E-01 + 5.8463419741 -0.23600729385 + 1.4968345491 0.47746483995 + 0.72934632066 0.50731543496 +Tc P + 0.33913558879 1.0000000000 +Tc P + 0.11000000000 1.0000000000 +Tc P + 0.35000000000E-01 1.0000000000 +Tc D + 5.0906268699 -0.32176405405E-01 + 2.0156178510 0.21280802536 + 0.88113887240 0.44403309175 +Tc D + 0.36427094833 1.0000000000 +Tc D + 0.13678402297 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Ru S + 16.000000000 -0.20634002919 + 13.910581694 0.33550437725 +Ru S + 4.7967971407 1.0000000000 +Ru S + 1.1555425594 1.0000000000 +Ru S + 0.52455741182 1.0000000000 +Ru S + 0.10734572646 1.0000000000 +Ru S + 0.39432760192E-01 1.0000000000 +Ru P + 11.187208671 0.53225073263E-01 + 6.2477688734 -0.22731662050 + 1.6279472859 0.47869486056 + 0.79326493538 0.50213311567 +Ru P + 0.36707276865 1.0000000000 +Ru P + 0.11500000000 1.0000000000 +Ru P + 0.37000000000E-01 1.0000000000 +Ru D + 5.7341846619 -0.35266111560E-01 + 2.2483686294 0.21802502222 + 0.98376978359 0.44709565013 +Ru D + 0.40379445583 1.0000000000 +Ru D + 0.14978618173 1.0000000000 +#BASIS SET: (7s,7p,6d) -> [6s,4p,3d] +Rh S + 17.000000000 -0.16690803139 + 13.910581694 0.34235001652 +Rh S + 5.2481265288 1.0000000000 +Rh S + 1.2262575928 1.0000000000 +Rh S + 0.53930216349 1.0000000000 +Rh S + 0.10130730377 1.0000000000 +Rh S + 0.37124139005E-01 1.0000000000 +Rh P + 11.767103631 0.59494859388E-01 + 6.7485133083 -0.23735853477 + 1.7502679834 0.49019334303 + 0.84321166133 0.50623933751 +Rh P + 0.38295544759 1.0000000000 +Rh P + 0.11500000000 1.0000000000 +Rh P + 0.37000000000E-01 1.0000000000 +Rh D + 19.857830136 0.66960778187E-02 + 10.061378139 -0.21981738213E-01 + 2.2619546477 0.37918706236 + 0.97098845035 0.67289976592 +Rh D + 0.38391195297 1.0000000000 +Rh D + 0.13537026904 1.0000000000 +#BASIS SET: (7s,7p,6d) -> [6s,4p,3d] +Pd S + 18.000000000 -0.16605388598 + 14.662134308 0.34899955055 +Pd S + 5.6388709265 1.0000000000 +Pd S + 1.3198953252 1.0000000000 +Pd S + 0.57817908509 1.0000000000 +Pd S + 0.10352166239 1.0000000000 +Pd S + 0.37548442674E-01 1.0000000000 +Pd P + 12.552899300 0.61728998206E-01 + 7.2444496380 -0.24178626753 + 1.8905941078 0.49453200915 + 0.90737168760 0.50454362626 +Pd P + 0.40877210813 1.0000000000 +Pd P + 0.11500000000 1.0000000000 +Pd P + 0.37000000000E-01 1.0000000000 +Pd D + 22.357457575 0.39559479546E-02 + 10.682526382 -0.14039011601E-01 + 2.4858232550 0.24219476776 + 1.0735333903 0.42580283281 +Pd D + 0.42613842853 1.0000000000 +Pd D + 0.15046355385 1.0000000000 +#BASIS SET: (7s,7p,6d) -> [6s,4p,3d] +Ag S + 19.000000000 -0.16600104141 + 15.428199933 0.35665095918 +Ag S + 6.0553507268 1.0000000000 +Ag S + 1.4162368935 1.0000000000 +Ag S + 0.61758635858 1.0000000000 +Ag S + 0.10474197431 1.0000000000 +Ag S + 0.37685106264E-01 1.0000000000 +Ag P + 13.188180180 0.66928737147E-01 + 7.7952789138 -0.24735235409 + 2.0351571912 0.49154280216 + 0.98093914842 0.49741609006 +Ag P + 0.44451179958 1.0000000000 +Ag P + 0.13000000000 1.0000000000 +Ag P + 0.41200000000E-01 1.0000000000 +Ag D + 25.784397351 0.35645063082E-02 + 11.396636755 -0.12984262784E-01 + 2.7345581361 0.24108826548 + 1.1873583605 0.42412330744 +Ag D + 0.47316910566 1.0000000000 +Ag D + 0.16746017986 1.0000000000 +#BASIS SET: (7s,7p,6d) -> [6s,4p,3d] +Cd S + 20.000000000 -0.17401196927 + 16.309051661 0.37137277194 +Cd S + 6.4512709901 1.0000000000 +Cd S + 1.5350047390 1.0000000000 +Cd S + 0.68983631523 1.0000000000 +Cd S + 0.13475720977 1.0000000000 +Cd S + 0.47416874527E-01 1.0000000000 +Cd P + 14.000681404 0.69333062793E-01 + 8.3094019872 -0.25420103681 + 2.2020058122 0.49200980368 + 1.0779246137 0.49702118131 +Cd P + 0.50111879846 1.0000000000 +Cd P + 0.16000000000 1.0000000000 +Cd P + 0.51600000000E-01 1.0000000000 +Cd D + 30.380789793 0.32545123835E-02 + 11.474551578 -0.14212074843E-01 + 3.0507394903 0.24961756436 + 1.3622028524 0.44905635176 +Cd D + 0.56399409888 1.0000000000 +Cd D + 0.20916686535 1.0000000000 +#BASIS SET: (10s,9p,8d) -> [6s,5p,3d] +In S + 847.79276774 0.12432052471E-03 + 72.041054824 0.23600367607E-02 + 41.061316522 -0.85588299453E-02 + 12.407609713 0.62952032489 +In S + 11.640316941 1.5543429200 + 6.3695642727 0.67492488361 +In S + 1.7063236353 1.0000000000 +In S + 0.78666967936 1.0000000000 +In S + 0.16965196873 1.0000000000 +In S + 0.62074858667E-01 1.0000000000 +In P + 268.28136685 0.11542193636E-03 + 14.781553782 0.77779830292E-01 + 8.8041476194 -0.28332389472 +In P + 2.3717277227 0.47896111744 + 1.1927065422 0.48293819961 + 0.58352812041 0.16843883728 +In P + 0.23280968310 1.0000000000 +In P + 0.88674065208E-01 1.0000000000 +In P + 0.33598828267E-01 1.0000000000 +In D + 94.282575063 0.43652729696E-03 + 19.716431102 0.63918753088 + 19.600106824 -0.64663115577 + 3.5643186737 0.21187579614 + 1.7017801400 0.42129321741 + 0.76456615531 0.38418127707 +In D + 0.31826765584 1.0000000000 +In D + 0.10000000000 1.0000000000 +#BASIS SET: (10s,9p,8d) -> [6s,5p,3d] +Sn S + 1577.0715931 0.17042767713E-03 + 235.26601078 0.81467057272E-03 + 38.206330645 -0.39057904293E-02 + 13.097031765 0.53245922343 +Sn S + 11.681492759 1.5435287275 + 5.9647604361 0.76421510041 +Sn S + 1.8891070740 1.0000000000 +Sn S + 0.88514080630 1.0000000000 +Sn S + 0.20500105152 1.0000000000 +Sn S + 0.76748551032E-01 1.0000000000 +Sn P + 221.55767496 0.31125177983E-03 + 21.084021433 0.31108097016E-01 + 8.7600138521 -0.27571560918 +Sn P + 2.5912909722 0.45912328666 + 1.3426801157 0.49682867217 + 0.67732735829 0.18962377821 +Sn P + 0.29418756752 1.0000000000 +Sn P + 0.11863762052 1.0000000000 +Sn P + 0.46215750632E-01 1.0000000000 +Sn D + 108.33210154 0.46561853277E-03 + 23.703936630 0.54063163067E-01 + 22.339843906 -0.58928768877E-01 + 4.0874834028 0.19588500896 + 1.9737354146 0.42301799185 + 0.90158257692 0.39252716176 +Sn D + 0.38237153649 1.0000000000 +Sn D + 0.12000000000 1.0000000000 +#BASIS SET: (10s,9p,8d) -> [6s,5p,3d] +Sb S + 1612.4199933 0.28540380783E-03 + 238.84452097 0.13393778746E-02 + 23.998118809 -0.49388154574E-01 + 15.193124213 0.43392227254 +Sb S + 11.736409733 0.92125519965 + 6.5259774794 0.79235280226 +Sb S + 2.0247451872 1.0000000000 +Sb S + 0.97113418587 1.0000000000 +Sb S + 0.24254333998 1.0000000000 +Sb S + 0.92206608177E-01 1.0000000000 +Sb P + 215.68393354 0.26051823221E-03 + 16.374479088 0.73728000195E-01 + 9.7216283345 -0.27230028128 +Sb P + 2.7982643154 0.46472692374 + 1.4711045033 0.50364242075 + 0.75165385301 0.18706666294 +Sb P + 0.33168699849 1.0000000000 +Sb P + 0.13931606366 1.0000000000 +Sb P + 0.56399307526E-01 1.0000000000 +Sb D + 115.90312253 0.53140915051E-03 + 30.474233720 0.59411139166E-02 + 18.228418239 -0.10563706947E-01 + 4.3291456646 0.20348177341 + 2.1294818496 0.42748378928 + 0.99682636692 0.38539560809 +Sb D + 0.43347239863 1.0000000000 +Sb D + 0.14000000000 1.0000000000 +#BASIS SET: (11s,9p,8d) -> [6s,5p,3d] +Te S + 6213.2001650 0.17392073280E-03 + 920.89640017 0.11933589842E-02 + 199.28042708 0.36256556777E-02 + 24.774233098 -0.59791033012E-01 + 14.838199169 0.95943203263 +Te S + 12.278761954 0.75942429936 + 6.3807845532 0.35331689542 +Te S + 2.2228405205 1.0000000000 +Te S + 1.0776043442 1.0000000000 +Te S + 0.28136649025 1.0000000000 +Te S + 0.10781573341 1.0000000000 +Te P + 204.29400852 0.40605406751E-03 + 18.208759358 0.60255451613E-01 + 9.9211024302 -0.27491671277 +Te P + 3.1441528685 0.43154849974 + 1.7220884031 0.55403079110 + 0.89098945714 0.24087311227 +Te P + 0.39804719568 1.0000000000 +Te P + 0.16538785242 1.0000000000 +Te P + 0.65082695586E-01 1.0000000000 +Te D + 121.51055249 0.63490629024E-03 + 32.968794396 0.61811936324E-02 + 19.249862451 -0.88929825218E-02 + 4.7198407254 0.20159884764 + 2.3428061416 0.42976049013 + 1.1135379412 0.38247126751 +Te D + 0.49200061510 1.0000000000 +Te D + 0.16000000000 1.0000000000 +#BASIS SET: (11s,10p,8d) -> [6s,5p,3d] +I S + 5899.5791533 0.24188269271E-03 + 898.54238765 0.15474041742E-02 + 200.37237912 0.42836684457E-02 + 31.418053840 -0.39417936275E-01 + 15.645987838 0.96086691992 +I S + 11.815741857 0.57815778954 + 6.4614458287 0.37374293124 +I S + 2.3838067579 1.0000000000 +I S + 1.1712089662 1.0000000000 +I S + 0.32115875757 1.0000000000 +I S + 0.12387919364 1.0000000000 +I P + 185.43362455 0.83127824000E-03 + 20.091408146 0.63991653000E-01 + 9.7577022390 -0.27791138000 +I P + 13.068307912 -0.49793790382E-01 + 3.5818714205 0.38212490511 + 2.0282441852 0.70447564804 + 1.0181492146 0.33781067803 +I P + 0.46673773115 1.0000000000 +I P + 0.19242597960 1.0000000000 +I P + 0.74508878495E-01 1.0000000000 +I D + 124.20341062 0.65671747209E-03 + 34.587311801 0.51648185674E-02 + 12.767328064 -0.19881371307E-01 + 4.7745100133 0.21386794109 + 2.4582209028 0.43405444707 + 1.1923708147 0.37850637882 +I D + 0.52883971906 1.0000000000 +I D + 0.17008164307 1.0000000000 +#BASIS SET: (11s,10p,8d) -> [6s,5p,3d] +Xe S + 6420.2481656 0.25092173886E-03 + 983.54530664 0.16251948178E-02 + 219.43881364 0.46037106451E-02 + 23.012587807 -0.14698707182 + 18.048324490 0.57524870348 +Xe S + 11.752550163 0.66038420156 + 6.2390917199 0.38470524721 +Xe S + 2.6257211320 1.0000000000 +Xe S + 1.2905042943 1.0000000000 +Xe S + 0.36204185060 1.0000000000 +Xe S + 0.14069888091 1.0000000000 +Xe P + 193.81432545 0.95394802497E-03 + 21.725228086 0.57393353332E-01 + 9.8891605641 -0.27974266640 +Xe P + 13.960683826 -0.50950157807E-01 + 4.0928947097 0.36669211800 + 2.2546815460 0.72619456861 + 1.1546596184 0.35555871740 +Xe P + 0.52321923128 1.0000000000 +Xe P + 0.21945569800 1.0000000000 +Xe P + 0.86158996836E-01 1.0000000000 +Xe D + 135.60300038 0.81873543290E-03 + 38.727062692 0.60897654151E-02 + 15.377328089 -0.92782985596E-02 + 5.2602537686 0.22890785589 + 2.6590627424 0.44434407051 + 1.2938205124 0.36029482992 +Xe D + 0.58050830139 1.0000000000 +Xe D + 0.18000000000 1.0000000000 +#BASIS SET: (7s,6p,3d) -> [5s,3p,3d] +Cs S + 5.8778113443 .12859994983 + 4.3631538286 -.34632569725 + 1.8048475155 .69930637051 +Cs S + .37485237136 1.0000000000 +Cs S + .16384858778 1.0000000000 +Cs S + .27230462048E-01 1.0000000000 +Cs S + .11991533212E-01 1.0000000000 +Cs P + 4.2751856154 .45723074174E-01 + 1.9656663360 -.25019961976 + .47689195212 .55660850066 + .21529749588 .58218553406 +Cs P + .91450850296E-01 1.0000000000 +Cs P + .17592078473E-01 1.0000000000 +Cs D + 0.27941471548 0.15040680034 +Cs D + 0.62419809739E-01 0.36150912942 +Cs D + 0.15987870156E-01 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Ba S + 6.0000000000 -0.56587174838 + 4.9822082226 0.97514768535 +Ba S + 2.1451943914 1.0000000000 +Ba S + 0.41486174100 1.0000000000 +Ba S + 0.19214757016 1.0000000000 +Ba S + 0.48465890337E-01 1.0000000000 +Ba S + 0.20138298948E-01 1.0000000000 +Ba P + 5.5000000000 -0.44586312998 + 4.9017938336 0.67755479813 + 2.6142685062 -0.46010554954 + 0.47903394983 0.68749608021 +Ba P + 0.19415138747 1.0000000000 +Ba P + 0.34917622027E-01 1.0000000000 +Ba P + 0.16320065666E-01 1.0000000000 +Ba D + 0.96631500000 -0.90893800000 + 0.89382800000 0.94724000000 + 0.27319500000 0.32205700000 +Ba D + 0.10389100000 1.0000000000 +Ba D + 0.35578000000E-01 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +La S + 5.0873990000 -0.44174952534 + 4.2709780000 0.85812466843 +La S + 2.1823656045 1.0000000000 +La S + 0.48966533785 1.0000000000 +La S + 0.23301675348 1.0000000000 +La S + 0.55719523051E-01 1.0000000000 +La S + 0.22854708808E-01 1.0000000000 +La P + 6.0000000000 -0.11397960924E-01 + 3.6808191615 0.14675038550 + 2.3265462081 -0.35581819167 + 0.64342629633 0.45834955229 +La P + 0.33584281962 1.0000000000 +La P + 0.16519051916 1.0000000000 +La P + 0.354E-01 1.0000000000 +La D + 1.2675288018 -0.17569274035 + 0.89395340284 0.25139922933 + 0.33095767339 0.44603267053 +La D + 0.13461377501 1.0000000000 +La D + 0.51441629839E-01 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Ce S + 66920.681013 0.53354568996E-05 + 7142.4189995 0.62906813794E-04 + 1149.2279001 0.40871341262E-03 + 626.04740004 0.80490572888E-04 + 137.28129971 0.35588954015E-02 +Ce S + 36.635533038 1.0000000000 +Ce S + 25.975592159 1.0000000000 +Ce S + 11.889999574 1.0000000000 +Ce S + 3.0252141613 1.0000000000 +Ce S + 1.5668772369 1.0000000000 +Ce S + 0.59326815387 1.0000000000 +Ce S + 0.26343106489 1.0000000000 +Ce S + 0.49133748072E-01 1.0000000000 +Ce S + 0.20685546487E-01 1.0000000000 +Ce P + 6.4426597317 -0.10809251998 + 3.7874569108 -0.23799974996 + 1.8328214809 -0.19753993006 +Ce P + 327.07561956 -0.33489743734E-03 + 109.94564007 -0.26261015536E-03 + 21.575915783 -0.70670945942E-01 + 13.204880001 0.24802797004 + 2.9004539974 -0.25830993994 +Ce P + 1.0537771288 1.0000000000 +Ce P + 0.52732910422 1.0000000000 +Ce P + 0.21315321772 1.0000000000 +Ce P + 0.34898392874E-01 1.0000000000 +Ce D + 351.43296951 0.15414562406E-03 + 111.98285958 0.72060746618E-03 + 35.871595375 0.60155762879E-02 + 13.727132278 -0.62660281656E-01 + 7.4300189900 0.18024001053 + 3.3622108638 0.43307483998 +Ce D + 1.4312365877 1.0000000000 +Ce D + 0.43709174268 1.0000000000 +Ce D + 0.12735487202 1.0000000000 +Ce F + 79.378991738 0.45766774117E-02 + 28.911396995 0.33441257011E-01 + 13.740248106 0.84318250193E-01 + 6.2266295633 0.21059890002 + 2.5207644234 0.32118186996 +Ce F + 0.94811920472 1.0000000000 +Ce F + 0.31387499838 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Pr S + 66920.681015 0.76369340941E-05 + 10906.625000 0.51569193963E-04 + 2635.4146996 0.24501879969E-03 + 713.90510061 0.87722413549E-03 + 140.01389967 0.41756172123E-02 +Pr S + 38.100154093 1.0000000000 +Pr S + 27.016551206 1.0000000000 +Pr S + 12.532871591 1.0000000000 +Pr S + 3.1667949543 1.0000000000 +Pr S + 1.6477546014 1.0000000000 +Pr S + 0.61574974082 1.0000000000 +Pr S + 0.27750298062 1.0000000000 +Pr S + 0.52191416356E-01 1.0000000000 +Pr S + 0.21039699571E-01 1.0000000000 +Pr P + 6.4259834173 -0.10833966987 + 4.0716446267 -0.24027339995 + 1.8766169292 -0.19717944014 +Pr P + 335.08596105 -0.39683096018E-03 + 109.62390003 -0.88479720880E-03 + 22.097167348 -0.70603385120E-01 + 13.617749969 0.24747714998 + 2.8337933994 -0.25776134002 +Pr P + 0.87659348545 1.0000000000 +Pr P + 0.43730332094 1.0000000000 +Pr P + 0.18792836188 1.0000000000 +Pr P + 0.35682474433E-01 1.0000000000 +Pr D + 354.29145885 0.19295285509E-03 + 107.35616142 0.98261801470E-03 + 36.668977420 0.78354085504E-02 + 14.289045043 -0.46781473828E-01 + 7.3106669747 0.20224393005 + 3.3824841621 0.43552238001 +Pr D + 1.4547830236 1.0000000000 +Pr D + 0.44101265474 1.0000000000 +Pr D + 0.12674153308 1.0000000000 +Pr F + 80.308931263 0.51084883571E-02 + 29.466393817 0.40588973634E-01 + 14.273415822 0.87182341259E-01 + 6.9386163869 0.20857918012 + 2.9117157313 0.33235294992 +Pr F + 1.1227836429 1.0000000000 +Pr F + 0.38494384331 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Nd S + 67945.589998 0.15299711665E-04 + 9404.4082999 0.12674409408E-03 + 2084.3176993 0.61221710105E-03 + 586.98950146 0.17739474060E-02 + 142.94059959 0.53914813391E-02 +Nd S + 39.693624133 1.0000000000 +Nd S + 28.133555003 1.0000000000 +Nd S + 13.073869856 1.0000000000 +Nd S + 3.3462733223 1.0000000000 +Nd S + 1.7240490407 1.0000000000 +Nd S + 0.64202940985 1.0000000000 +Nd S + 0.28282444878 1.0000000000 +Nd S + 0.51912354259E-01 1.0000000000 +Nd S + 0.21699999987E-01 1.0000000000 +Nd P + 6.6991804793 -0.10880817996 + 4.1313898195 -0.24075763993 + 1.9296521950 -0.19053217011 +Nd P + 337.91791098 -0.68684743279E-03 + 106.72630985 -0.15787010610E-02 + 22.902021939 -0.72541473805E-01 + 14.182626993 0.24738324005 + 2.9833820008 -0.25916927995 +Nd P + 0.98289917086 1.0000000000 +Nd P + 0.46725112090 1.0000000000 +Nd P + 0.19101301246 1.0000000000 +Nd P + 0.32216083150E-01 1.0000000000 +Nd D + 349.97103999 0.25325849637E-03 + 106.30916032 0.19954104062E-02 + 38.084790456 0.10264026870E-01 + 15.190266675 -0.31479363586E-01 + 7.3468424902 0.22394642000 + 3.7457186247 0.43695051001 +Nd D + 1.8206864375 1.0000000000 +Nd D + 0.80467431362 1.0000000000 +Nd D + 0.15580459753 1.0000000000 +Nd F + 77.665409193 0.63307674623E-02 + 29.584871085 0.43162867647E-01 + 14.306700869 0.98413837402E-01 + 6.7961131907 0.22166241017 + 2.8312623068 0.33558116987 +Nd F + 1.0716150265 1.0000000000 +Nd F + 0.35287431856 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Pm S + 69643.016176 0.28524459838E-04 + 10512.975999 0.21910586809E-03 + 2302.5577969 0.11389150806E-02 + 604.32326068 0.36892815305E-02 + 155.76229941 0.77625627052E-02 +Pm S + 43.173804972 1.0000000000 +Pm S + 27.981875362 1.0000000000 +Pm S + 13.759168425 1.0000000000 +Pm S + 3.4726211613 1.0000000000 +Pm S + 1.7876809716 1.0000000000 +Pm S + 0.66385932618 1.0000000000 +Pm S + 0.29432286562 1.0000000000 +Pm S + 0.53777377236E-01 1.0000000000 +Pm S + 0.22018456682E-01 1.0000000000 +Pm P + 6.8176925828 -0.10890188998 + 4.2360890656 -0.23718506004 + 1.8070700790 -0.19282191998 +Pm P + 339.76458492 -0.85533779048E-03 + 106.61582962 -0.22084780946E-02 + 23.794945082 -0.74383344179E-01 + 14.890097958 0.24496901994 + 3.1414930061 -0.26350303009 +Pm P + 0.83763790196 1.0000000000 +Pm P + 0.33437243501 1.0000000000 +Pm P + 0.96665953889E-01 1.0000000000 +Pm P + 0.29345374972E-01 1.0000000000 +Pm D + 340.78166324 0.40090731479E-03 + 103.67954340 0.26107865185E-02 + 37.212747099 0.14168064598E-01 + 16.602821939 -0.11024496723E-01 + 7.1740013083 0.24287043000 + 3.5481812680 0.43182902002 +Pm D + 1.6031227152 1.0000000000 +Pm D + 0.52788598860 1.0000000000 +Pm D + 0.15181013129 1.0000000000 +Pm F + 72.470874239 0.93295004544E-02 + 29.754673135 0.48048088325E-01 + 15.159459966 0.10434721027 + 7.3059158563 0.23374544012 + 3.1235836074 0.34134276989 +Pm F + 1.2296570326 1.0000000000 +Pm F + 0.42651965763 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Sm S + 70078.183999 0.97230218786E-04 + 10598.384001 0.73039917963E-03 + 2413.8659813 0.35241969483E-02 + 677.74958354 0.10873685440E-01 + 208.50729961 0.17823373512E-01 +Sm S + 39.361834556 1.0000000000 +Sm S + 28.000117581 1.0000000000 +Sm S + 14.359901230 1.0000000000 +Sm S + 3.6115081437 1.0000000000 +Sm S + 1.8452436656 1.0000000000 +Sm S + 0.68755398748 1.0000000000 +Sm S + 0.30004687876 1.0000000000 +Sm S + 0.53898522745E-01 1.0000000000 +Sm S + 0.22400000442E-01 1.0000000000 +Sm P + 7.1969927288 -0.10977635008 + 4.3944609073 -0.24311410007 + 1.8261131160 -0.18652601986 +Sm P + 365.65286301 -0.12196898550E-02 + 105.29773949 -0.35909003380E-02 + 24.339551161 -0.75731143696E-01 + 15.293513699 0.24472636999 + 3.2101959346 -0.25984893011 +Sm P + 0.84185848861 1.0000000000 +Sm P + 0.32255448005 1.0000000000 +Sm P + 0.87960642073E-01 1.0000000000 +Sm P + 0.27281849214E-01 1.0000000000 +Sm D + 388.42259953 0.43263033556E-03 + 117.35866087 0.34657844457E-02 + 41.345650947 0.16632857824E-01 + 20.624528720 0.59004198371E-02 + 7.3511283570 0.26020419031 + 3.8170409168 0.43198572998 +Sm D + 1.8416227437 1.0000000000 +Sm D + 0.78138452236 1.0000000000 +Sm D + 0.15236207050 1.0000000000 +Sm F + 74.435310286 0.10265396687E-01 + 29.270586194 0.58266710950E-01 + 14.541852327 0.11504953053 + 7.1263134832 0.24161326015 + 3.0279046743 0.34535019981 +Sm F + 1.1641116609 1.0000000000 +Sm F + 0.38851335321 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Eu S + 70059.419949 0.99197881972E-04 + 10776.234966 0.70975938746E-03 + 2482.4900699 0.33691158275E-02 + 704.07506082 0.10209902958E-01 + 216.79260142 0.16593060495E-01 +Eu S + 41.471766837 1.0000000000 +Eu S + 29.498972710 1.0000000000 +Eu S + 15.057310790 1.0000000000 +Eu S + 3.7727553910 1.0000000000 +Eu S + 1.9221051172 1.0000000000 +Eu S + 0.71313201845 1.0000000000 +Eu S + 0.30957297075 1.0000000000 +Eu S + 0.54890137237E-01 1.0000000000 +Eu S + 0.22706210302E-01 1.0000000000 +Eu P + 7.3890693878 -0.10983328004 + 4.5696085919 -0.24311507006 + 1.9405010919 -0.18613840990 +Eu P + 363.81825643 -0.18457241391E-02 + 105.32639881 -0.55154684182E-02 + 25.605685306 -0.75874760044E-01 + 15.746330058 0.24469517993 + 3.3155465132 -0.26310272012 +Eu P + 0.90025203113 1.0000000000 +Eu P + 0.34467925482 1.0000000000 +Eu P + 0.99026561981E-01 1.0000000000 +Eu P + 0.27117030486E-01 1.0000000000 +Eu D + 388.95843069 0.48491161287E-03 + 118.25438952 0.40594973114E-02 + 44.980829930 0.16014298481E-01 + 22.794111850 0.12393364502E-01 + 7.7117339945 0.27043836001 + 3.9280999668 0.44542158001 +Eu D + 1.9018719826 1.0000000000 +Eu D + 0.83079077308 1.0000000000 +Eu D + 0.15011757356 1.0000000000 +Eu F + 77.583757677 0.10553012459E-01 + 30.866596970 0.58875716023E-01 + 15.180664105 0.12662002048 + 7.2916025684 0.25335075021 + 3.1127394549 0.34800837980 +Eu F + 1.2059599667 1.0000000000 +Eu F + 0.40570730226 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Gd S + 70672.988842 0.13491222598E-03 + 10580.420123 0.10050373452E-02 + 2466.3122578 0.46044857317E-02 + 713.68236714 0.13578154286E-01 + 223.69591430 0.20914481676E-01 +Gd S + 42.882440855 1.0000000000 +Gd S + 30.594960649 1.0000000000 +Gd S + 15.796292588 1.0000000000 +Gd S + 3.9530122875 1.0000000000 +Gd S + 2.0083476883 1.0000000000 +Gd S + 0.74791439757 1.0000000000 +Gd S + 0.32543426236 1.0000000000 +Gd S + 0.58171880053E-01 1.0000000000 +Gd S + 0.23662469351E-01 1.0000000000 +Gd P + 8.2258167560 -0.11016579005 + 4.7846927151 -0.24309982006 + 2.0168765835 -0.18593105989 +Gd P + 366.75975373 -0.23557870017E-02 + 99.807077813 -0.74172969981E-02 + 25.498862418 -0.75604159993E-01 + 15.824827186 0.24452015993 + 3.4693745369 -0.26401503013 +Gd P + 0.97079278533 1.0000000000 +Gd P + 0.37486899889 1.0000000000 +Gd P + 0.10441243843 1.0000000000 +Gd P + 0.28325755449E-01 1.0000000000 +Gd D + 405.72356198 0.58721238134E-03 + 123.05344944 0.51412189041E-02 + 46.085118127 0.21448973302E-01 + 20.104383231 0.29566788500E-01 + 7.8258997682 0.28823956979 + 3.9400714322 0.44970385020 +Gd D + 1.8215864237 1.0000000000 +Gd D + 0.59087478853 1.0000000000 +Gd D + 0.16712976332 1.0000000000 +Gd F + 83.081389310 0.10738945322E-01 + 32.747387574 0.62668424876E-01 + 16.030306565 0.13767548062 + 7.5799787884 0.27070610989 + 3.2777593125 0.34421737998 +Gd F + 1.3242580569 1.0000000000 +Gd F + 0.46934193279 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Tb S + 72673.311488 0.14568217710E-03 + 10989.650477 0.11000820502E-02 + 2521.0983866 0.50318124577E-02 + 728.09478097 0.14804769621E-01 + 226.99792207 0.22006765193E-01 +Tb S + 45.989671787 1.0000000000 +Tb S + 30.473312203 1.0000000000 +Tb S + 15.779661091 1.0000000000 +Tb S + 4.0279316031 1.0000000000 +Tb S + 2.0672798743 1.0000000000 +Tb S + 0.74668603706 1.0000000000 +Tb S + 0.32664475911 1.0000000000 +Tb S + 0.56909503951E-01 1.0000000000 +Tb S + 0.23027800906E-01 1.0000000000 +Tb P + 8.9783667840 -0.11200751000 + 5.0058387883 -0.24216563999 + 2.0767556864 -0.18561540979 +Tb P + 357.14642927 -0.30681911840E-02 + 94.399796698 -0.93026341423E-02 + 26.370815933 -0.75877274532E-01 + 16.578452270 0.24450742997 + 3.7299580637 -0.26425700009 +Tb P + 1.0220961420 1.0000000000 +Tb P + 0.38451203840 1.0000000000 +Tb P + 0.93403626126E-01 1.0000000000 +Tb P + 0.29116323886E-01 1.0000000000 +Tb D + 410.38724477 0.76762885507E-03 + 124.50624931 0.66619108693E-02 + 46.060723795 0.27967960903E-01 + 19.254887385 0.50348234108E-01 + 7.7611676900 0.30159477014 + 3.8319967727 0.44821338012 +Tb D + 1.7333839594 1.0000000000 +Tb D + 0.55146364930 1.0000000000 +Tb D + 0.15354959261 1.0000000000 +Tb F + 89.372383646 0.10547996985E-01 + 34.757223207 0.65920614107E-01 + 16.680730120 0.14943112296 + 7.8085811596 0.28130484996 + 3.3636964760 0.35013101004 +Tb F + 1.3483161215 1.0000000000 +Tb F + 0.47311576499 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Dy S + 78529.948072 0.13813867260E-03 + 11854.699114 0.10361396066E-02 + 2717.9950256 0.48454778423E-02 + 778.14268262 0.14383726252E-01 + 242.08688500 0.21605187258E-01 +Dy S + 48.350673998 1.0000000000 +Dy S + 31.843930831 1.0000000000 +Dy S + 16.873742242 1.0000000000 +Dy S + 4.2046140095 1.0000000000 +Dy S + 2.1291156307 1.0000000000 +Dy S + 0.78388753844 1.0000000000 +Dy S + 0.34245228534 1.0000000000 +Dy S + 0.59190583219E-01 1.0000000000 +Dy S + 0.23700815387E-01 1.0000000000 +Dy P + 11.010202433 -0.11784210992 + 5.4423045780 -0.24425209995 + 2.0660769990 -0.17827309973 +Dy P + 376.96796859 -0.37870755201E-02 + 98.858655817 -0.11877107583E-01 + 26.884229461 -0.71362700005E-01 + 16.404088678 0.24138094015 + 3.8008754878 -0.26876671005 +Dy P + 1.1129094543 1.0000000000 +Dy P + 0.42234512660 1.0000000000 +Dy P + 0.12007617075 1.0000000000 +Dy P + 0.32387494996E-01 1.0000000000 +Dy D + 408.90774405 0.97993647933E-03 + 125.19030341 0.73347503213E-02 + 46.688028092 0.32878974607E-01 + 18.759769159 0.63400352120E-01 + 7.7821827368 0.31045745027 + 3.7424993815 0.44334918007 +Dy D + 1.6344044471 1.0000000000 +Dy D + 0.48583613489 1.0000000000 +Dy D + 0.13345802106 1.0000000000 +Dy F + 86.149632622 0.13278377228E-01 + 34.717048147 0.71385053945E-01 + 16.899122478 0.15811715085 + 7.9036466066 0.28912595001 + 3.4136465041 0.34964378005 +Dy F + 1.3694068892 1.0000000000 +Dy F + 0.47978951260 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Ho S + 86373.971970 0.79015833237E-04 + 13014.199991 0.59044153582E-03 + 2974.2416816 0.28044165532E-02 + 841.50102397 0.83654110434E-02 + 258.12229953 0.13417454822E-01 +Ho S + 49.797436241 1.0000000000 +Ho S + 35.619129432 1.0000000000 +Ho S + 18.132831603 1.0000000000 +Ho S + 4.4388465321 1.0000000000 +Ho S + 2.2178997015 1.0000000000 +Ho S + 0.82910712504 1.0000000000 +Ho S + 0.35754269507 1.0000000000 +Ho S + 0.60448304436E-01 1.0000000000 +Ho S + 0.24325813546E-01 1.0000000000 +Ho P + 11.888029769 -0.12903641994 + 5.8162113192 -0.22873476010 + 2.1380311989 -0.17723865993 +Ho P + 375.06118609 -0.46796071569E-02 + 99.913165016 -0.14195747920E-01 + 27.864912243 -0.67656444679E-01 + 16.549344888 0.23909121016 + 3.9370381918 -0.28419176015 +Ho P + 1.5218672655 1.0000000000 +Ho P + 0.62990396448 1.0000000000 +Ho P + 0.24707353259 1.0000000000 +Ho P + 0.38623978525E-01 1.0000000000 +Ho D + 454.17722117 0.10110825311E-02 + 138.09620072 0.83338313893E-02 + 52.230007807 0.35618173184E-01 + 21.837837917 0.76820126208E-01 + 8.5371238221 0.29226370021 + 4.1763491634 0.45716800011 +Ho D + 1.8539028382 1.0000000000 +Ho D + 0.55365841853 1.0000000000 +Ho D + 0.15020740951 1.0000000000 +Ho F + 108.24992900 0.85764844126E-02 + 40.685432927 0.62987987351E-01 + 18.662280664 0.16365688122 + 8.3486301092 0.29582468954 + 3.5665363921 0.34369415009 +Ho F + 1.4413881005 1.0000000000 +Ho F + 0.50707136518 1.0000000000 +#BASIS SET: (14s,13p,9d,7f) -> [10s,7p,4d,3f] +Er S + 89905.087967 0.62781657270E-04 + 13532.874009 0.47657103982E-03 + 3087.3041851 0.22605413622E-02 + 870.91988365 0.67086319856E-02 + 263.42619956 0.10879330861E-01 +Er S + 52.500713895 1.0000000000 +Er S + 37.581382089 1.0000000000 +Er S + 18.912971679 1.0000000000 +Er S + 4.6239214498 1.0000000000 +Er S + 2.3041930973 1.0000000000 +Er S + 0.85863412999 1.0000000000 +Er S + 0.37110262826 1.0000000000 +Er S + 0.61662491480E-01 1.0000000000 +Er S + 0.24584445323E-01 1.0000000000 +Er P + 12.016230353 -0.14605900029 + 6.0054176475 -0.21361596969 + 2.4556283406 -0.17724687980 +Er P + 414.60237000 -0.48621713352E-02 + 108.84329626 -0.15954630848E-01 + 31.617029575 -0.56262592664E-01 + 16.756354088 0.23405978991 + 4.3246811920 -0.30821373958 +Er P + 1.6586351400 1.0000000000 +Er P + 0.68003410285 1.0000000000 +Er P + 0.27167236103 1.0000000000 +Er P + 0.68570272858E-01 1.0000000000 +Er P + 0.26118405217E-01 1.0000000000 +Er D + 442.45728590 0.14478671600E-02 + 134.20246886 0.11547711137E-01 + 51.740820342 0.46847287330E-01 + 21.674727910 0.10408299926 + 8.6565948052 0.28843400029 + 4.2019652925 0.44983300012 +Er D + 1.8425605547 1.0000000000 +Er D + 0.53932759071 1.0000000000 +Er D + 0.14463366682 1.0000000000 +Er F + 97.460421254 0.11457647551E-01 + 37.497554672 0.72156098423E-01 + 18.142214451 0.16596525079 + 8.6138851625 0.29062700003 + 3.7452822405 0.35241091001 +Er F + 1.4954025305 1.0000000000 +Er F + 0.52001167737 1.0000000000 +#BASIS SET: (14s,13p,9d,7f) -> [10s,7p,4d,3f] +Tm S + 91965.759228 0.55384355173E-04 + 13821.594353 0.42774408339E-03 + 3143.7521729 0.20204350489E-02 + 882.60127815 0.59394911934E-02 + 261.84789278 0.96767227159E-02 +Tm S + 55.446250820 1.0000000000 +Tm S + 39.701306530 1.0000000000 +Tm S + 19.614500411 1.0000000000 +Tm S + 4.8055266289 1.0000000000 +Tm S + 2.3958621920 1.0000000000 +Tm S + 0.88600032866 1.0000000000 +Tm S + 0.38296645746 1.0000000000 +Tm S + 0.63324394276E-01 1.0000000000 +Tm S + 0.24839453223E-01 1.0000000000 +Tm P + 11.997380080 -0.15260477351 + 9.6939488611 -0.20494535360 + 2.0511563109 -0.19277187880 +Tm P + 447.74034769 -0.56082759494E-02 + 126.61598061 -0.15740707454E-01 + 42.846030212 -0.35693239643E-01 + 14.620143654 0.23707232643 + 5.3826925329 -0.30606571373 +Tm P + 3.5246020273 1.0000000000 +Tm P + 1.0748212748 1.0000000000 +Tm P + 0.39017415764 1.0000000000 +Tm P + 0.86765807946E-01 1.0000000000 +Tm P + 0.28346699677E-01 1.0000000000 +Tm D + 463.65232204 0.15381961326E-02 + 140.85622654 0.12431266815E-01 + 53.717359731 0.51098329495E-01 + 22.468683724 0.11279245570 + 8.9380983395 0.29452098133 + 4.3437773168 0.44667107086 +Tm D + 1.9183720211 1.0000000000 +Tm D + 0.54418575030 1.0000000000 +Tm D + 0.14117024772 1.0000000000 +Tm F + 96.827799324 0.12757814367E-01 + 40.949653187 0.63002895084E-01 + 19.695397309 0.17586841617 + 8.7315556943 0.30967510651 + 3.6689468471 0.35085352628 +Tm F + 1.4459429550 1.0000000000 +Tm F + 0.50245034801 1.0000000000 +#BASIS SET: (14s,13p,9d,7f) -> [10s,7p,4d,3f] +Yb S + 91989.726027 0.52187005546E-04 + 13799.296585 0.36758170034E-03 + 3096.0050039 0.18368404898E-02 + 869.11012492 0.50840290105E-02 + 250.89341319 0.88606065090E-02 +Yb S + 58.413769586 1.0000000000 +Yb S + 41.782846557 1.0000000000 +Yb S + 20.259771605 1.0000000000 +Yb S + 4.9937685493 1.0000000000 +Yb S + 2.4825729800 1.0000000000 +Yb S + 0.91759459846 1.0000000000 +Yb S + 0.38551515024 1.0000000000 +Yb S + 0.61370083338E-01 1.0000000000 +Yb S + 0.24997099686E-01 1.0000000000 +Yb P + 8.3561524307 -0.17001415508 + 7.2255442217 -0.20297754820 + 1.9208084525 -0.19289041127 +Yb P + 416.86700956 -0.16268481342E-01 + 96.481417683 -0.58162218014E-01 + 40.013959677 -0.42501610663E-01 + 15.610360735 0.23912170549 + 6.0887652359 -0.30582286695 +Yb P + 3.7770764517 1.0000000000 +Yb P + 1.0545931624 1.0000000000 +Yb P + 0.37562761990 1.0000000000 +Yb P + 0.79149270799E-01 1.0000000000 +Yb P + 0.25355670803E-01 1.0000000000 +Yb D + 388.96482736 0.25515071675E-02 + 137.49130274 0.14528609874E-01 + 55.792345891 0.60991557322E-01 + 22.571827044 0.14412482464 + 9.0035643474 0.28721178661 + 4.2976890355 0.44545416256 +Yb D + 1.8355580546 1.0000000000 +Yb D + 0.51822929528 1.0000000000 +Yb D + 0.15172122662 1.0000000000 +Yb F + 106.01035185 0.99659427222E-02 + 39.247515245 0.73022899562E-01 + 17.204384375 0.19721745080 + 7.3139367742 0.30638718734 + 2.9896508329 0.30385067097 +Yb F + 1.1471116131 1.0000000000 +Yb F + 0.38042267771 1.0000000000 +#BASIS SET: (14s,13p,9d,7f) -> [10s,7p,4d,3f] +Lu S + 95170.170993 0.22048071918E-04 + 15488.459998 0.14580380945E-03 + 3776.2465986 0.65203151917E-03 + 1079.0522042 0.20386734814E-02 + 268.95400890 0.51271478497E-02 +Lu S + 63.480150654 1.0000000000 +Lu S + 45.178236733 1.0000000000 +Lu S + 21.463101062 1.0000000000 +Lu S + 5.3501284738 1.0000000000 +Lu S + 2.6784324209 1.0000000000 +Lu S + 1.0286996374 1.0000000000 +Lu S + 0.44065582250 1.0000000000 +Lu S + 0.79102478336E-01 1.0000000000 +Lu S + 0.31295760125E-01 1.0000000000 +Lu P + 12.304490544 -0.15335298012 + 11.051197278 -0.20411242014 + 2.0069549241 -0.19274218978 +Lu P + 489.41244804 -0.59172755508E-02 + 133.95373952 -0.17374475216E-01 + 45.499231322 -0.35436272607E-01 + 15.561271894 0.23702673982 + 5.8487824789 -0.30715978024 +Lu P + 3.7750599965 1.0000000000 +Lu P + 1.1351251245 1.0000000000 +Lu P + 0.40414348915 1.0000000000 +Lu P + 0.81876438258E-01 1.0000000000 +Lu P + 0.29091071778E-01 1.0000000000 +Lu D + 487.98257108 0.22003768687E-02 + 146.93406718 0.17961502146E-01 + 55.761579916 0.74133589068E-01 + 22.898741759 0.16158924962 + 9.1045787832 0.30816877026 + 4.1457846324 0.44860151987 +Lu D + 1.7383363795 1.0000000000 +Lu D + 0.47338644306 1.0000000000 +Lu D + 0.12126581102 1.0000000000 +Lu F + 110.27466442 0.10473142686E-01 + 41.223249497 0.75005497458E-01 + 17.728967182 0.20262004978 + 7.4262392641 0.30601327947 + 3.0434594520 0.29349093032 +Lu F + 1.1752462623 1.0000000000 +Lu F + 0.38920482897 1.0000000000 +#BASIS SET: (9s,7p,6d) -> [6s,5p,3d] +Hf S + 24.000000000 0.22105582070 + 16.000000000 -3.5812539434 + 14.400000000 4.2538249256 + 10.304504667 -0.69586365081 +Hf S + 3.7930173975 1.0000000000 +Hf S + 1.0189877143 1.0000000000 +Hf S + 0.45985511458 1.0000000000 +Hf S + 0.92752376673E-01 1.0000000000 +Hf S + 0.35718747396E-01 1.0000000000 +Hf P + 22.353629203 -0.74529620838E-02 + 8.7403508095 0.15635970402 + 4.8501567161 -0.44869151461 +Hf P + 1.2573944258 1.0000000000 +Hf P + 0.61115481502 1.0000000000 +Hf P + 0.26740341018 1.0000000000 +Hf P + 0.65000000000E-01 1.0000000000 +Hf D + 8.0559644562 0.96734715928E-02 + 4.3420511504 -0.54567079465E-01 + 1.1836909211 0.19687724953 + 0.51336795676 0.40004510632 +Hf D + 0.20546727725 1.0000000000 +Hf D + 0.73669893882E-01 1.0000000000 +#BASIS SET: (9s,7p,6d) -> [6s,5p,3d] +Ta S + 24.473650944 0.25035108815 + 18.721372549 -0.85456668089 + 11.500000000 3.5333106192 + 10.350000000 -2.7919577177 +Ta S + 3.7793658231 1.0000000000 +Ta S + 1.1184570488 1.0000000000 +Ta S + 0.50385424438 1.0000000000 +Ta S + 0.10340974710 1.0000000000 +Ta S + 0.39154754640E-01 1.0000000000 +Ta P + 18.270714541 -0.68710552225E-01 + 10.055220364 0.51362842334 + 5.0278760583 -1.4890697965 +Ta P + 1.2488904934 1.0000000000 +Ta P + 0.59456513937 1.0000000000 +Ta P + 0.26177351800 1.0000000000 +Ta P + 0.65000000000E-01 1.0000000000 +Ta D + 15.346965667 0.33754239693E-02 + 3.9738796278 -0.66125480059E-01 + 1.4528884813 0.17923632276 + 0.61042908544 0.44087337990 +Ta D + 0.23897314770 1.0000000000 +Ta D + 0.86779694938E-01 1.0000000000 +#BASIS SET: (8s,7p,6d) -> [6s,5p,3d] +W S + 30.000000000 0.33646094896 + 27.000000000 -0.47323259360 + 13.078045684 0.39654129081 +W S + 4.4866821998 1.0000000000 +W S + 1.0676733497 1.0000000000 +W S + 0.49550863083 1.0000000000 +W S + 0.11256119066 1.0000000000 +W S + 0.41497932182E-01 1.0000000000 +W P + 18.604377714 -0.19980897234E-01 + 11.534117568 0.94830355989E-01 + 5.1586217658 -0.28992519848 +W P + 1.3495269329 1.0000000000 +W P + 0.65032454901 1.0000000000 +W P + 0.28505684037 1.0000000000 +W P + 0.65000000000E-01 1.0000000000 +W D + 7.9566935938 0.19932954326E-01 + 4.9753774027 -0.80010753581E-01 + 1.3171445938 0.26394386420 + 0.57153508541 0.44246824709 +W D + 0.23942399163 1.0000000000 +W D + 0.91746167038E-01 1.0000000000 +#BASIS SET: (8s,7p,6d) -> [6s,5p,3d] +Re S + 30.000000000 0.32736959901 + 27.000000000 -0.46770504464 + 13.078045684 0.44300386653 +Re S + 4.7381866484 1.0000000000 +Re S + 1.0979652393 1.0000000000 +Re S + 0.50783195067 1.0000000000 +Re S + 0.12110370400 1.0000000000 +Re S + 0.43982739576E-01 1.0000000000 +Re P + 18.000000000 -0.26125487417E-01 + 12.318606250 0.98014768659E-01 + 5.3719234505 -0.30094548401 +Re P + 1.3583884199 1.0000000000 +Re P + 0.64649515864 1.0000000000 +Re P + 0.28522146104 1.0000000000 +Re P + 0.70000000000E-01 1.0000000000 +Re D + 8.2382690889 0.23870789207E-01 + 5.5663143610 -0.75864095756E-01 + 1.3871105497 0.27418289344 + 0.62324027854 0.44465089921 +Re D + 0.26584392576 1.0000000000 +Re D + 0.10334100901 1.0000000000 +#BASIS SET: (8s,7p,6d) -> [6s,5p,3d] +Os S + 30.000000000 0.33141866297 + 27.000000000 -0.48200100744 + 13.524730005 0.46488084495 +Os S + 4.9499564865 1.0000000000 +Os S + 1.1513700273 1.0000000000 +Os S + 0.53139802369 1.0000000000 +Os S + 0.13011178043 1.0000000000 +Os S + 0.46817470581E-01 1.0000000000 +Os P + 18.505166000 0.26098871187E-01 + 12.784506964 -0.10138659502 + 5.5458290420 0.33424024154 +Os P + 1.4290955836 1.0000000000 +Os P + 0.67620099294 1.0000000000 +Os P + 0.29078367898 1.0000000000 +Os P + 0.52000000000E-01 1.0000000000 +Os D + 8.2945059487 0.76753750464E-01 + 6.3060397430 -0.17425532033 + 1.4890109110 0.55170115614 + 0.67315390607 0.88656469017 +Os D + 0.28539893892 1.0000000000 +Os D + 0.11021318859 1.0000000000 +#BASIS SET: (8s,7p,6d) -> [6s,5p,3d] +Ir S + 30.000000000 0.31200447363 + 27.000000000 -0.46456771410 + 13.961973911 0.46858576256 +Ir S + 5.1540551357 1.0000000000 +Ir S + 1.2159100117 1.0000000000 +Ir S + 0.56020154365 1.0000000000 +Ir S + 0.13865602591 1.0000000000 +Ir S + 0.49486178090E-01 1.0000000000 +Ir P + 30.895152000 -0.61444524648E-02 + 11.397688000 0.16084036063 + 5.8657638761 -0.61059993342 +Ir P + 1.5022395985 1.0000000000 +Ir P + 0.71375872878 1.0000000000 +Ir P + 0.30778942275 1.0000000000 +Ir P + 0.56000000000E-01 1.0000000000 +Ir D + 10.091474036 0.15157882873E-01 + 6.2257771610 -0.64560142244E-01 + 1.5808379663 0.29126033930 + 0.71827834905 0.44274933861 +Ir D + 0.30863178248 1.0000000000 +Ir D + 0.11970185848 1.0000000000 +#BASIS SET: (8s,7p,6d) -> [6s,5p,3d] +Pt S + 30.000000000 0.27425994299 + 27.000000000 -0.42037214898 + 14.408318564 0.44313561549 +Pt S + 5.3630116599 1.0000000000 +Pt S + 1.2905323095 1.0000000000 +Pt S + 0.58662989948 1.0000000000 +Pt S + 0.13790102055 1.0000000000 +Pt S + 0.49321911358E-01 1.0000000000 +Pt P + 24.973417000 -0.34341197521E-02 + 12.162265685 0.49482463995E-01 + 6.1161212339 -0.18543134640 +Pt P + 1.5737435708 1.0000000000 +Pt P + 0.74365838375 1.0000000000 +Pt P + 0.31942317854 1.0000000000 +Pt P + 0.57000000000E-01 1.0000000000 +Pt D + 10.178295702 0.17335728527E-01 + 6.6286436520 -0.63950014994E-01 + 1.6570410639 0.30095098211 + 0.73943569960 0.44582511233 +Pt D + 0.30537179836 1.0000000000 +Pt D + 0.11345495014 1.0000000000 +#BASIS SET: (8s,7p,6d) -> [6s,5p,3d] +Au S + 30.000000000 0.20199617249 + 27.000000000 -0.32928957373 + 14.746824331 0.40585528600 +Au S + 5.6091587912 1.0000000000 +Au S + 1.3643634132 1.0000000000 +Au S + 0.61656895887 1.0000000000 +Au S + 0.13995954313 1.0000000000 +Au S + 0.49334580278E-01 1.0000000000 +Au P + 24.708233346 -0.61870876857E-02 + 12.351765722 0.86828980159E-01 + 6.4227368205 -0.30464846393 +Au P + 1.6582165111 1.0000000000 +Au P + 0.78113181540 1.0000000000 +Au P + 0.33105069878 1.0000000000 +Au P + 0.45000000000E-01 1.0000000000 +Au D + 10.620604032 0.20561850202E-01 + 7.0985987156 -0.69876065811E-01 + 1.7746496789 0.30533062224 + 0.79960541055 0.44810704955 +Au D + 0.33293576596 1.0000000000 +Au D + 0.12447224161 1.0000000000 +#BASIS SET: (8s,8p,6d) -> [6s,5p,3d] +Hg S + 48.013786990 0.58008164912E-02 + 21.239875095 -0.17328165235 + 15.876100879 0.36416685034 +Hg S + 5.5180531820 1.0000000000 +Hg S + 1.5099145479 1.0000000000 +Hg S + 0.70683482159 1.0000000000 +Hg S + 0.16266265576 1.0000000000 +Hg S + 0.56960589112E-01 1.0000000000 +Hg P + 17.500000000 -0.86457187331E-01 + 15.252594855 0.15327318234 + 6.4404715169 -0.30274955249 + 1.8180159920 0.54361285026 +Hg P + 0.90067981801 1.0000000000 +Hg P + 0.41304540122 1.0000000000 +Hg P + 0.11845702655 1.0000000000 +Hg P + 0.36087619349E-01 1.0000000000 +Hg D + 10.028197701 0.39922353165E-01 + 7.5920661493 -0.94774230522E-01 + 1.9144256118 0.31164157463 + 0.88641552102 0.45567078406 +Hg D + 0.38154235320 1.0000000000 +Hg D + 0.14880740086 1.0000000000 +#BASIS SET: (10s,9p,8d) -> [6s,5p,3d] +Tl S + 729.65038145 0.13672829828E-03 + 46.665548707 0.60443439951E-02 + 20.970448726 -0.20022066697 + 14.149588677 0.40801678488 +Tl S + 20.730134285 -0.71861135918E-01 + 6.1527631309 0.98057508445 +Tl S + 1.5757324480 1.0000000000 +Tl S + 0.74980169458 1.0000000000 +Tl S + 0.19536816194 1.0000000000 +Tl S + 0.70878767298E-01 1.0000000000 +Tl P + 15.383852616 0.61717949180 + 14.814929544 -0.72859235151 + 6.7261253658 0.40438195364 +Tl P + 1.9626182149 0.43157661160 + 1.0331857851 0.39230403853 + 0.53837445996 0.14007406820 +Tl P + 0.24446611676 1.0000000000 +Tl P + 0.90785377260E-01 1.0000000000 +Tl P + 0.33401321498E-01 1.0000000000 +Tl D + 57.606819928 0.16054811114E-03 + 9.7368866667 0.24456562496E-01 + 6.9256201679 -0.69914775031E-01 + 2.1396230731 0.19496269490 + 1.0836187110 0.29731629705 + 0.52356298209 0.23728708102 +Tl D + 0.23842309375 1.0000000000 +Tl D + 0.95000000000E-01 1.0000000000 +#BASIS SET: (10s,9p,8d) -> [6s,5p,3d] +Pb S + 591.61124370 0.22126521076E-03 + 46.757232559 0.56961959130E-02 + 20.746462696 -0.21374063831 + 14.610796419 0.40502620616 +Pb S + 20.222637612 -0.83541883299E-01 + 6.4767324865 0.97910892388 +Pb S + 1.6600600927 1.0000000000 +Pb S + 0.80431655001 1.0000000000 +Pb S + 0.22627039020 1.0000000000 +Pb S + 0.84014530665E-01 1.0000000000 +Pb P + 15.189102118 0.61952303583 + 14.693144415 -0.72498497086 + 6.8705890048 0.37680007984 +Pb P + 2.2021426123 0.40196284806 + 1.2209125119 0.46058131862 + 0.63367559815 0.19367655397 +Pb P + 0.28202837058 1.0000000000 +Pb P + 0.11333375666 1.0000000000 +Pb P + 0.43948707430E-01 1.0000000000 +Pb D + 61.315369628 0.33870800787E-03 + 12.372195840 0.13788683942E-01 + 6.9254944983 -0.75979608103E-01 + 2.3319539939 0.28113784298 + 1.2108730003 0.44474512269 + 0.60090478506 0.35326874351 +Pb D + 0.28135869813 1.0000000000 +Pb D + 0.11500000000 1.0000000000 +#BASIS SET: (10s,9p,8d) -> [6s,5p,3d] +Bi S + 716.41435310 0.31254307133E-03 + 83.806059047 0.17624768946E-02 + 21.116962853 -0.21910983437 + 15.491448187 0.40411224931 +Bi S + 23.239855029 -0.68255758685E-01 + 6.6474255000 0.97888046471 +Bi S + 1.7617744005 1.0000000000 +Bi S + 0.87252866000 1.0000000000 +Bi S + 0.25618895997 1.0000000000 +Bi S + 0.97073913006E-01 1.0000000000 +Bi P + 15.249644669 0.74560356000 + 14.846176053 -0.85578637338 + 7.0636826784 0.40149159592 +Bi P + 2.5881255616 0.35542729633 + 1.5020208499 0.63976991890 + 0.76732724388 0.32332773839 +Bi P + 0.32797648982 1.0000000000 +Bi P + 0.13820335991 1.0000000000 +Bi P + 0.55137330969E-01 1.0000000000 +Bi D + 66.404481948 0.38102878348E-03 + 13.858426961 0.10746152442E-01 + 7.0654519000 -0.71947646845E-01 + 2.5252144035 0.26195974989 + 1.3419585000 0.42594750000 + 0.68340941000 0.33680325627 +Bi D + 0.32934755420 1.0000000000 +Bi D + 0.14000000000 1.0000000000 +#BASIS SET: (11s,10p,8d) -> [6s,5p,3d] +Po S + 6744.8211765 0.76891556363E-04 + 744.41892532 0.71284827354E-03 + 131.04029309 0.22057583958E-02 + 19.662021030 -0.64364713744 + 16.623025609 0.91997150546 +Po S + 23.094002965 -0.70404410177E-01 + 6.9707398381 0.97886540086 +Po S + 1.8497377593 1.0000000000 +Po S + 0.93082999263 1.0000000000 +Po S + 0.28673026462 1.0000000000 +Po S + 0.10979212169 1.0000000000 +Po P + 253.99024497 0.83876362116E-04 + 9.8712718748 0.24572710458 + 7.4489893496 -0.44297763661 +Po P + 8.9027395407 -0.13798250445 + 5.7414667465 0.26304005326 + 1.9896329823 0.66225846161 + 0.94703210822 0.39547051892 +Po P + 0.37071136280 1.0000000000 +Po P + 0.15554706086 1.0000000000 +Po P + 0.61173720818E-01 1.0000000000 +Po D + 67.943077046 0.48919125336E-03 + 14.914219894 0.10157120776E-01 + 7.2973948305 -0.69943263066E-01 + 2.6826784400 0.26244730680 + 1.4374143009 0.42702361494 + 0.73903797417 0.32502435477 +Po D + 0.35838153281 1.0000000000 +Po D + 0.15000000000 1.0000000000 +#BASIS SET: (11s,10p,8d) -> [6s,5p,3d] +At S + 3635.9809356 0.12571463494E-03 + 537.64129823 0.75950883820E-03 + 91.600030756 0.25790982348E-02 + 20.200005804 -0.54772187699 + 16.893873824 0.78417507786 +At S + 18.177216938 -0.13023627002 + 7.2317852082 0.96473566747 +At S + 1.9496199739 1.0000000000 +At S + 0.99226695236 1.0000000000 +At S + 0.31957178881 1.0000000000 +At S + 0.12342539809 1.0000000000 +At P + 216.81518928 0.16975297090E-03 + 10.592298115 0.22683755793 + 7.4596585430 -0.47336848377 +At P + 8.9484156471 -0.15012953475 + 5.9694592464 0.27048141788 + 2.1099088209 0.63671217722 + 1.0236370373 0.38057472615 +At P + 0.42186356565 1.0000000000 +At P + 0.17757132268 1.0000000000 +At P + 0.69670886939E-01 1.0000000000 +At D + 70.619633393 0.59974022914E-03 + 16.212096478 0.93445952839E-02 + 7.3607401479 -0.70748413897E-01 + 2.9309052592 0.24037366077 + 1.6085414823 0.41841372624 + 0.84194162715 0.32832651044 +At D + 0.41335677957 1.0000000000 +At D + 0.17400000000 1.0000000000 +#BASIS SET: (11s,10p,8d) -> [6s,5p,3d] +Rn S + 5187.7442468 0.16097034848E-03 + 768.14491207 0.10508214789E-02 + 159.35182065 0.27375438093E-02 + 21.863432724 -0.55045904905 + 18.388689978 0.78321373922 +Rn S + 24.816226448 -0.82636797204E-01 + 7.2923301677 1.0926256000 +Rn S + 2.0850437166 1.0000000000 +Rn S + 1.0915245945 1.0000000000 +Rn S + 0.34915708428 1.0000000000 +Rn S + 0.13648422952 1.0000000000 +Rn P + 194.68918723 0.26265814046E-03 + 11.210013525 0.19952302621 + 7.5298316489 -0.45994479561 +Rn P + 9.0845000304 -0.23093917426 + 6.2631489717 0.39747614192 + 2.2545193734 0.83026693838 + 1.1180666918 0.51467013112 +Rn P + 0.47444492594 1.0000000000 +Rn P + 0.20172354616 1.0000000000 +Rn P + 0.79503144392E-01 1.0000000000 +Rn D + 75.302723665 0.73590238429E-03 + 17.965913830 0.89490827389E-02 + 7.3741298033 -0.76641663693E-01 + 3.2296258578 0.22975404602 + 1.7937840508 0.43991495311 + 0.94633319732 0.35259395198 +Rn D + 0.46860482223 1.0000000000 +Rn D + 0.20000000000 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Th S + 12059.385000 0.19500000000E-03 + 1804.8683000 0.15770000000E-02 + 343.63866000 0.59560000000E-02 +Th S + 93.697058000 1.0000000000 +Th S + 54.644946000 0.40305000000E-01 + 31.908148000 -0.21503300000 + 18.614193000 0.70648400000 +Th S + 9.3960940000 1.0000000000 +Th S + 2.5745050000 1.0000000000 +Th S + 1.3850100000 1.0000000000 +Th S + 0.55162600000 1.0000000000 +Th S + 0.25388900000 1.0000000000 +Th S + 0.55697000000E-01 1.0000000000 +Th S + 0.22896000000E-01 1.0000000000 +Th P + 2892.2961000 0.39000000000E-04 + 641.42990000 0.36200000000E-03 + 220.26686000 0.13380000000E-02 + 80.409296000 0.52570000000E-02 + 23.959810000 0.30580000000E-02 +Th P + 13.996280000 1.0000000000 +Th P + 8.1675990000 1.0000000000 +Th P + 3.5494310000 1.0000000000 +Th P + 1.7586970000 1.0000000000 +Th P + 0.64802600000 1.0000000000 +Th P + 0.28350800000 1.0000000000 +Th P + 0.99271000000E-01 1.0000000000 +Th P + 0.29845000000E-01 1.0000000000 +Th D + 448.43467000 -0.70000000000E-05 + 150.89626000 0.21900000000E-03 + 59.709161000 -0.11300000000E-03 + 17.028656000 0.28374000000E-01 + 9.9198280000 -0.12962600000 + 3.2812650000 0.45342000000 +Th D + 1.5927460000 1.0000000000 +Th D + 0.70419200000 1.0000000000 +Th D + 0.25479700000 1.0000000000 +Th D + 0.82776000000E-01 1.0000000000 +Th F + 84.570931000 0.15700000000E-03 + 24.472376000 0.17100000000E-02 + 11.261771000 -0.10290000000E-02 + 3.4474940000 0.16889100000 + 1.5391530000 0.34243900000 +Th F + 0.64686800000 1.0000000000 +Th F + 0.24847500000 1.0000000000 +Th F + 0.81247000000E-01 1.0000000000 +Th G + 0.32 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Pa S + 12047.376000 0.34500000000E-03 + 1811.6841000 0.27420000000E-02 + 347.70104000 0.10053000000E-01 +Pa S + 98.678010000 1.0000000000 +Pa S + 57.507376000 0.51528000000E-01 + 33.502601000 -0.23692400000 + 19.554451000 0.71904800000 +Pa S + 9.7164210000 1.0000000000 +Pa S + 2.6920960000 1.0000000000 +Pa S + 1.4538470000 1.0000000000 +Pa S + 0.57435200000 1.0000000000 +Pa S + 0.26346800000 1.0000000000 +Pa S + 0.56557000000E-01 1.0000000000 +Pa S + 0.23169000000E-01 1.0000000000 +Pa P + 2903.3676000 0.35000000000E-04 + 644.86356000 0.20500000000E-03 + 220.25896000 0.12510000000E-02 + 80.276401000 0.24570000000E-02 + 24.080211000 0.11190000000E-01 +Pa P + 14.077580000 1.0000000000 +Pa P + 8.2658460000 1.0000000000 +Pa P + 3.5948000000 1.0000000000 +Pa P + 1.7531110000 1.0000000000 +Pa P + 0.65776700000 1.0000000000 +Pa P + 0.28463900000 1.0000000000 +Pa P + 0.10054300000 1.0000000000 +Pa P + 0.30190000000E-01 1.0000000000 +Pa D + 448.14991000 0.26000000000E-04 + 154.46145000 0.22800000000E-03 + 60.925377000 0.90400000000E-03 + 17.032091000 0.25647000000E-01 + 10.018877000 -0.10575100000 + 3.4091930000 0.44743200000 +Pa D + 1.6702130000 1.0000000000 +Pa D + 0.74109500000 1.0000000000 +Pa D + 0.26139300000 1.0000000000 +Pa D + 0.82811000000E-01 1.0000000000 +Pa F + 87.991327000 0.22600000000E-03 + 28.340195000 0.23230000000E-02 + 12.440994000 0.45850000000E-02 + 3.9572960000 0.15696100000 + 1.8759440000 0.34497700000 +Pa F + 0.82758900000 1.0000000000 +Pa F + 0.33274800000 1.0000000000 +Pa F + 0.11468500000 1.0000000000 +Pa G + 0.35 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +U S + 12098.082000 0.10200000000E-03 + 1833.7573000 0.77100000000E-03 + 351.68632000 0.29690000000E-02 +U S + 104.31426000 1.0000000000 +U S + 60.905822000 0.49868000000E-01 + 35.515086000 -0.24531300000 + 20.891227000 0.72384700000 +U S + 10.184647000 1.0000000000 +U S + 2.8518510000 1.0000000000 +U S + 1.5316160000 1.0000000000 +U S + 0.61620300000 1.0000000000 +U S + 0.27949400000 1.0000000000 +U S + 0.57253000000E-01 1.0000000000 +U S + 0.23443000000E-01 1.0000000000 +U P + 2906.8451000 0.88000000000E-04 + 694.40053000 0.73200000000E-03 + 224.63479000 0.34140000000E-02 + 80.520526000 0.11099000000E-01 + 24.080211000 0.25216000000E-01 +U P + 14.077580000 1.0000000000 +U P + 8.2658460000 1.0000000000 +U P + 3.4236070000 1.0000000000 +U P + 1.7084170000 1.0000000000 +U P + 0.65504600000 1.0000000000 +U P + 0.28375500000 1.0000000000 +U P + 0.10181400000 1.0000000000 +U P + 0.30535000000E-01 1.0000000000 +U D + 449.01953000 0.50000000000E-04 + 156.35695000 0.32200000000E-03 + 60.242439000 0.17770000000E-02 + 17.772317000 0.25385000000E-01 + 10.454304000 -0.89378000000E-01 + 3.5834330000 0.44479900000 +U D + 1.7637240000 1.0000000000 +U D + 0.78403000000 1.0000000000 +U D + 0.27612700000 1.0000000000 +U D + 0.86980000000E-01 1.0000000000 +U F + 105.28793000 0.22800000000E-03 + 35.101181000 0.23080000000E-02 + 14.564138000 0.92530000000E-02 + 4.6518850000 0.13694900000 + 2.2559730000 0.33980100000 +U F + 1.0102740000 1.0000000000 +U F + 0.41168000000 1.0000000000 +U F + 0.14412000000 1.0000000000 +U G + 0.37 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Np S + 12608.712000 0.28300000000E-03 + 1860.7357000 0.21970000000E-02 + 362.90147000 0.77920000000E-02 +Np S + 109.20672000 1.0000000000 +Np S + 63.743426000 0.60657000000E-01 + 37.248864000 -0.25633800000 + 21.691753000 0.72825900000 +Np S + 10.535493000 1.0000000000 +Np S + 2.9743190000 1.0000000000 +Np S + 1.5975970000 1.0000000000 +Np S + 0.63585200000 1.0000000000 +Np S + 0.28812200000 1.0000000000 +Np S + 0.59098000000E-01 1.0000000000 +Np S + 0.24041000000E-01 1.0000000000 +Np P + 2910.4057000 0.74000000000E-04 + 702.69761000 0.57100000000E-03 + 225.07861000 0.28330000000E-02 + 81.076382000 0.78890000000E-02 + 25.481705000 0.16924000000E-01 +Np P + 14.989238000 1.0000000000 +Np P + 8.7634560000 1.0000000000 +Np P + 3.6275340000 1.0000000000 +Np P + 1.8062750000 1.0000000000 +Np P + 0.68532700000 1.0000000000 +Np P + 0.29394200000 1.0000000000 +Np P + 0.10308600000 1.0000000000 +Np P + 0.30880000000E-01 1.0000000000 +Np D + 466.32820000 0.53000000000E-04 + 160.02318000 0.37800000000E-03 + 60.915000000 0.19670000000E-02 + 18.400307000 0.26101000000E-01 + 10.823710000 -0.88883000000E-01 + 3.7149000000 0.45051000000 +Np D + 1.8343810000 1.0000000000 +Np D + 0.81788300000 1.0000000000 +Np D + 0.27161300000 1.0000000000 +Np D + 0.83595000000E-01 1.0000000000 +Np F + 110.53296000 0.25900000000E-03 + 36.928139000 0.26160000000E-02 + 15.155807000 0.11226000000E-01 + 4.9877490000 0.13556300000 + 2.4414710000 0.34322300000 +Np F + 1.1048580000 1.0000000000 +Np F + 0.45547000000 1.0000000000 +Np F + 0.16171900000 1.0000000000 +Np G + 0.39 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Pu S + 13367.523000 0.34000000000E-04 + 1955.3222000 0.22600000000E-03 + 387.23878000 0.10910000000E-02 +Pu S + 115.76112000 1.0000000000 +Pu S + 67.586308000 0.55099000000E-01 + 39.488194000 -0.26881800000 + 23.027889000 0.78246000000 +Pu S + 11.276554000 1.0000000000 +Pu S + 3.1057620000 1.0000000000 +Pu S + 1.6316460000 1.0000000000 +Pu S + 0.68190600000 1.0000000000 +Pu S + 0.30526200000 1.0000000000 +Pu S + 0.60905000000E-01 1.0000000000 +Pu S + 0.24680000000E-01 1.0000000000 +Pu P + 2964.6281000 0.12900000000E-03 + 704.39093000 0.10730000000E-02 + 226.84243000 0.49340000000E-02 + 81.963470000 0.14875000000E-01 + 25.481705000 0.29639000000E-01 +Pu P + 14.989238000 1.0000000000 +Pu P + 8.7634560000 1.0000000000 +Pu P + 3.6451710000 1.0000000000 +Pu P + 1.8204090000 1.0000000000 +Pu P + 0.69544600000 1.0000000000 +Pu P + 0.29728100000 1.0000000000 +Pu P + 0.10435700000 1.0000000000 +Pu P + 0.31225000000E-01 1.0000000000 +Pu D + 475.62238000 0.97000000000E-04 + 160.52010000 0.40300000000E-03 + 60.914515000 0.33400000000E-02 + 19.437268000 0.19265000000E-01 + 10.018597000 -0.82576000000E-01 + 4.0349700000 0.43531700000 +Pu D + 1.9648430000 1.0000000000 +Pu D + 0.86470100000 1.0000000000 +Pu D + 0.27555300000 1.0000000000 +Pu D + 0.83363000000E-01 1.0000000000 +Pu F + 108.32208000 0.38400000000E-03 + 36.600677000 0.37230000000E-02 + 14.938625000 0.16442000000E-01 + 5.3682640000 0.14011400000 + 2.6257520000 0.34926300000 +Pu F + 1.1974600000 1.0000000000 +Pu F + 0.49900100000 1.0000000000 +Pu F + 0.17971900000 1.0000000000 +Pu G + 0.41 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Am S + 14084.988000 0.51000000000E-04 + 2046.0599000 0.35200000000E-03 + 429.70829000 0.13290000000E-02 +Am S + 118.28524000 1.0000000000 +Am S + 68.960343000 0.48888000000E-01 + 40.386866000 -0.25837900000 + 23.535464000 0.79915900000 +Am S + 11.805489000 1.0000000000 +Am S + 3.2750700000 1.0000000000 +Am S + 1.7486870000 1.0000000000 +Am S + 0.71331500000 1.0000000000 +Am S + 0.31865900000 1.0000000000 +Am S + 0.62680000000E-01 1.0000000000 +Am S + 0.25300000000E-01 1.0000000000 +Am P + 3013.9867000 0.17100000000E-03 + 707.54946000 0.14420000000E-02 + 225.13844000 0.67050000000E-02 + 81.256811000 0.19212000000E-01 + 25.739095000 0.37645000000E-01 +Am P + 15.043486000 1.0000000000 +Am P + 8.7825570000 1.0000000000 +Am P + 3.8113000000 1.0000000000 +Am P + 1.8941590000 1.0000000000 +Am P + 0.72499600000 1.0000000000 +Am P + 0.30686500000 1.0000000000 +Am P + 0.10562900000 1.0000000000 +Am P + 0.31570000000E-01 1.0000000000 +Am D + 484.33877000 0.10300000000E-03 + 149.13646000 0.76200000000E-03 + 62.243132000 0.29510000000E-02 + 23.588652000 0.16120000000E-01 + 10.054488000 -0.72397000000E-01 + 4.2667540000 0.41617800000 +Am D + 2.1143870000 1.0000000000 +Am D + 0.93584700000 1.0000000000 +Am D + 0.27949400000 1.0000000000 +Am D + 0.83131000000E-01 1.0000000000 +Am F + 127.68365000 0.35000000000E-03 + 43.686551000 0.35110000000E-02 + 17.653749000 0.18352000000E-01 + 6.6009260000 0.10482400000 + 3.1971760000 0.33014300000 +Am F + 1.4594050000 1.0000000000 +Am F + 0.60765600000 1.0000000000 +Am F + 0.21789800000 1.0000000000 +Am G + 0.43 1.000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Cm S + 15875.781000 0.16900000000E-03 + 2422.7108000 0.14110000000E-02 + 430.47778000 0.53990000000E-02 +Cm S + 121.94355000 1.0000000000 +Cm S + 68.960343000 0.45967000000E-01 + 40.181533000 -0.25363300000 + 23.462894000 0.85065000000 +Cm S + 12.384239000 1.0000000000 +Cm S + 3.3535350000 1.0000000000 +Cm S + 1.7823970000 1.0000000000 +Cm S + 0.72226500000 1.0000000000 +Cm S + 0.32303800000 1.0000000000 +Cm S + 0.64179000000E-01 1.0000000000 +Cm S + 0.25751000000E-01 1.0000000000 +Cm P + 2986.9197000 0.21400000000E-03 + 707.82858000 0.17630000000E-02 + 227.27953000 0.80390000000E-02 + 82.459052000 0.22429000000E-01 + 26.099198000 0.44518000000E-01 +Cm P + 15.272575000 1.0000000000 +Cm P + 8.9208950000 1.0000000000 +Cm P + 3.8895310000 1.0000000000 +Cm P + 1.9259890000 1.0000000000 +Cm P + 0.73736600000 1.0000000000 +Cm P + 0.31085200000 1.0000000000 +Cm P + 0.10694300000 1.0000000000 +Cm P + 0.31915000000E-01 1.0000000000 +Cm D + 520.68168000 0.12100000000E-03 + 169.81345000 0.67000000000E-03 + 64.117669000 0.45440000000E-02 + 22.146977000 0.19298000000E-01 + 10.345439000 -0.67833000000E-01 + 4.3757690000 0.43628900000 +Cm D + 2.1346170000 1.0000000000 +Cm D + 0.94125500000 1.0000000000 +Cm D + 0.28343400000 1.0000000000 +Cm D + 0.82899000000E-01 1.0000000000 +Cm F + 126.69159000 0.49100000000E-03 + 43.013967000 0.49200000000E-02 + 17.355605000 0.24924000000E-01 + 6.7439870000 0.12562500000 + 3.2418500000 0.34819800000 +Cm F + 1.4799020000 1.0000000000 +Cm F + 0.61796400000 1.0000000000 +Cm F + 0.22295800000 1.0000000000 +Cm G + 0.46 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Bk S + 16551.235000 0.11900000000E-03 + 2509.6207000 0.94700000000E-03 + 465.94710000 0.35750000000E-02 +Bk S + 125.44579000 1.0000000000 +Bk S + 73.071554000 0.48426000000E-01 + 42.756824000 -0.25869500000 + 24.921702000 0.83258300000 +Bk S + 12.873801000 1.0000000000 +Bk S + 3.5134310000 1.0000000000 +Bk S + 1.8452000000 1.0000000000 +Bk S + 0.75877900000 1.0000000000 +Bk S + 0.33739500000 1.0000000000 +Bk S + 0.66449000000E-01 1.0000000000 +Bk S + 0.26505000000E-01 1.0000000000 +Bk P + 3521.8716000 0.21200000000E-03 + 810.45767000 0.18870000000E-02 + 248.29427000 0.95900000000E-02 + 86.107619000 0.27990000000E-01 + 26.901548000 0.52244000000E-01 +Bk P + 15.426843000 1.0000000000 +Bk P + 9.0334180000 1.0000000000 +Bk P + 4.0075550000 1.0000000000 +Bk P + 1.9842380000 1.0000000000 +Bk P + 0.76295800000 1.0000000000 +Bk P + 0.32011000000 1.0000000000 +Bk P + 0.10817100000 1.0000000000 +Bk P + 0.32260000000E-01 1.0000000000 +Bk D + 531.13677000 0.16300000000E-03 + 163.90523000 0.13220000000E-02 + 63.740759000 0.59950000000E-02 + 24.931009000 0.22530000000E-01 + 10.460564000 -0.37824000000E-01 + 4.4624290000 0.42637100000 +Bk D + 2.2222800000 1.0000000000 +Bk D + 0.99425500000 1.0000000000 +Bk D + 0.28737500000 1.0000000000 +Bk D + 0.82667000000E-01 1.0000000000 +Bk F + 141.21837000 0.48700000000E-03 + 48.160142000 0.49780000000E-02 + 19.453357000 0.26502000000E-01 + 7.8047790000 0.11254700000 + 3.6637200000 0.33933400000 +Bk F + 1.6650340000 1.0000000000 +Bk F + 0.69113000000 1.0000000000 +Bk F + 0.24683400000 1.0000000000 +Bk G + 0.48 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Cf S + 16647.372000 0.29000000000E-04 + 2623.8964000 0.19200000000E-03 + 496.04100000 0.95700000000E-03 +Cf S + 134.88795000 1.0000000000 +Cf S + 78.571563000 0.55859000000E-01 + 45.957774000 -0.28983000000 + 26.996999000 0.86082400000 +Cf S + 13.703983000 1.0000000000 +Cf S + 3.6349960000 1.0000000000 +Cf S + 1.8714810000 1.0000000000 +Cf S + 0.79435400000 1.0000000000 +Cf S + 0.34936200000 1.0000000000 +Cf S + 0.68197000000E-01 1.0000000000 +Cf S + 0.27120000000E-01 1.0000000000 +Cf P + 3773.8155000 0.42400000000E-03 + 886.04241000 0.36350000000E-02 + 282.28168000 0.17387000000E-01 + 104.57599000 0.49940000000E-01 + 41.706382000 0.64607000000E-01 +Cf P + 18.007066000 1.0000000000 +Cf P + 7.4848340000 1.0000000000 +Cf P + 4.3771120000 1.0000000000 +Cf P + 2.0338360000 1.0000000000 +Cf P + 0.78708700000 1.0000000000 +Cf P + 0.32577200000 1.0000000000 +Cf P + 0.10944300000 1.0000000000 +Cf P + 0.32605000000E-01 1.0000000000 +Cf D + 565.28153000 0.17800000000E-03 + 171.50363000 0.15150000000E-02 + 65.763040000 0.69460000000E-02 + 25.872496000 0.24877000000E-01 + 11.668137000 -0.26533000000E-01 + 4.6708790000 0.42980400000 +Cf D + 2.3152550000 1.0000000000 +Cf D + 1.0328710000 1.0000000000 +Cf D + 0.29131500000 1.0000000000 +Cf D + 0.82435000000E-01 1.0000000000 +Cf F + 134.74791000 0.84200000000E-03 + 46.662184000 0.80600000000E-02 + 19.304741000 0.39767000000E-01 + 8.2324870000 0.13748700000 + 3.8263470000 0.34647000000 +Cf F + 1.7396960000 1.0000000000 +Cf F + 0.72400300000 1.0000000000 +Cf F + 0.25970900000 1.0000000000 +Cf G + 0.50 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Es S + 17331.343000 0.70000000000E-05 + 2753.3231000 0.60000000000E-05 + 505.85950000 0.46700000000E-03 +Es S + 149.87550000 1.0000000000 +Es S + 87.301737000 0.70653000000E-01 + 50.904626000 -0.33332900000 + 29.749972000 0.88216100000 +Es S + 14.350475000 1.0000000000 +Es S + 3.8100590000 1.0000000000 +Es S + 1.9062010000 1.0000000000 +Es S + 0.84877700000 1.0000000000 +Es S + 0.36744200000 1.0000000000 +Es S + 0.70860000000E-01 1.0000000000 +Es S + 0.28062000000E-01 1.0000000000 +Es P + 3873.6117000 0.52000000000E-03 + 912.40622000 0.44280000000E-02 + 291.65876000 0.21062000000E-01 + 108.11733000 0.60375000000E-01 + 42.569988000 0.80643000000E-01 +Es P + 16.458979000 1.0000000000 +Es P + 7.6589710000 1.0000000000 +Es P + 4.4683680000 1.0000000000 +Es P + 2.0621960000 1.0000000000 +Es P + 0.80451500000 1.0000000000 +Es P + 0.33088400000 1.0000000000 +Es P + 0.11071400000 1.0000000000 +Es P + 0.32950000000E-01 1.0000000000 +Es D + 594.62208000 0.20100000000E-03 + 179.56223000 0.16900000000E-02 + 68.029936000 0.81940000000E-02 + 26.584067000 0.27493000000E-01 + 12.297747000 -0.16741000000E-01 + 4.8055740000 0.43588800000 +Es D + 2.3654940000 1.0000000000 +Es D + 1.0554950000 1.0000000000 +Es D + 0.29525600000 1.0000000000 +Es D + 0.82203000000E-01 1.0000000000 +Es F + 133.96532000 0.11590000000E-02 + 46.517111000 0.10871000000E-01 + 19.397588000 0.51539000000E-01 + 8.4730600000 0.15827300000 + 3.9173310000 0.35330400000 +Es F + 1.7821200000 1.0000000000 +Es F + 0.74447500000 1.0000000000 +Es F + 0.26884600000 1.0000000000 +Es G + 0.50 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Fm S + 18163.676000 0.59700000000E-03 + 2828.3105000 -0.20000000000E-04 + 507.71698000 0.48655000000E-01 +Fm S + 156.07154000 1.0000000000 +Fm S + 90.910900000 0.74189000000E-01 + 53.174271000 -0.34193700000 + 30.991237000 0.89339000000 +Fm S + 14.912946000 1.0000000000 +Fm S + 3.9595710000 1.0000000000 +Fm S + 1.9909890000 1.0000000000 +Fm S + 0.88581500000 1.0000000000 +Fm S + 0.38127200000 1.0000000000 +Fm S + 0.73630000000E-01 1.0000000000 +Fm S + 0.29021000000E-01 1.0000000000 +Fm P + 4083.6123000 0.56700000000E-03 + 965.88953000 0.47990000000E-02 + 309.65214000 0.22810000000E-01 + 114.78649000 0.66360000000E-01 + 44.861856000 0.91087000000E-01 +Fm P + 15.681809000 1.0000000000 +Fm P + 8.1398770000 1.0000000000 +Fm P + 4.7422950000 1.0000000000 +Fm P + 2.1558220000 1.0000000000 +Fm P + 0.84935000000 1.0000000000 +Fm P + 0.34332900000 1.0000000000 +Fm P + 0.11192900000 1.0000000000 +Fm P + 0.33295000000E-01 1.0000000000 +Fm D + 617.55238000 0.22200000000E-03 + 186.94199000 0.20240000000E-02 + 70.549647000 0.92230000000E-02 + 28.260422000 0.30408000000E-01 + 12.826893000 -0.49810000000E-02 + 5.0009440000 0.42905100000 +Fm D + 2.4607610000 1.0000000000 +Fm D + 1.1022180000 1.0000000000 +Fm D + 0.29919600000 1.0000000000 +Fm D + 0.81971000000E-01 1.0000000000 +Fm F + 137.35558000 0.12760000000E-02 + 47.849521000 0.11742000000E-01 + 20.065378000 0.54576000000E-01 + 8.8417860000 0.16385300000 + 4.1072480000 0.35450800000 +Fm F + 1.8742520000 1.0000000000 +Fm F + 0.78532100000 1.0000000000 +Fm F + 0.28442500000 1.0000000000 +Fm G + 0.5000000000 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Md S + 19611.012000 0.10000000000E-04 + 2828.3105000 0.40000000000E-04 + 515.08799000 0.57700000000E-03 +Md S + 157.64404000 1.0000000000 +Md S + 91.829192000 0.68208000000E-01 + 53.740915000 -0.32186000000 + 31.284600000 0.88171100000 +Md S + 15.317265000 1.0000000000 +Md S + 4.1363810000 1.0000000000 +Md S + 2.0975140000 1.0000000000 +Md S + 0.90357600000 1.0000000000 +Md S + 0.39078600000 1.0000000000 +Md S + 0.74890000000E-01 1.0000000000 +Md S + 0.29369000000E-01 1.0000000000 +Md P + 4147.5155000 0.55800000000E-03 + 979.35681000 0.47150000000E-02 + 313.85640000 0.22177000000E-01 + 116.64496000 0.62709000000E-01 + 45.998783000 0.81714000000E-01 +Md P + 17.647189000 1.0000000000 +Md P + 8.1398770000 1.0000000000 +Md P + 4.7431990000 1.0000000000 +Md P + 2.1836480000 1.0000000000 +Md P + 0.84537800000 1.0000000000 +Md P + 0.34514100000 1.0000000000 +Md P + 0.11325700000 1.0000000000 +Md P + 0.33645000000E-01 1.0000000000 +Md D + 606.22896000 0.25900000000E-03 + 185.64865000 0.20710000000E-02 + 72.547379000 0.92700000000E-02 + 29.009223000 0.30078000000E-01 + 12.340913000 -0.62210000000E-02 + 5.0625740000 0.44310600000 +Md D + 2.4909050000 1.0000000000 +Md D + 1.1147030000 1.0000000000 +Md D + 0.30370000000 1.0000000000 +Md D + 0.81739000000E-01 1.0000000000 +Md F + 140.70049000 0.12870000000E-02 + 48.891241000 0.11791000000E-01 + 20.407444000 0.54223000000E-01 + 8.8990700000 0.16665000000 + 4.1615970000 0.36109000000 +Md F + 1.9022500000 1.0000000000 +Md F + 0.79801700000 1.0000000000 +Md F + 0.28943900000 1.0000000000 +Md G + 0.5000000000 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +No S + 20317.602000 0.14000000000E-04 + 2843.5753000 0.59000000000E-04 + 585.29359000 0.57000000000E-03 +No S + 162.49869000 1.0000000000 +No S + 94.657072000 0.66683000000E-01 + 55.313687000 -0.31812900000 + 32.280778000 0.87110400000 +No S + 15.734987000 1.0000000000 +No S + 4.3263960000 1.0000000000 +No S + 2.2237610000 1.0000000000 +No S + 0.93539600000 1.0000000000 +No S + 0.40406100000 1.0000000000 +No S + 0.76795000000E-01 1.0000000000 +No S + 0.29987000000E-01 1.0000000000 +No P + 4217.4053000 0.56200000000E-03 + 998.53159000 0.47160000000E-02 + 320.82738000 0.21917000000E-01 + 119.62549000 0.60825000000E-01 + 47.331243000 0.76992000000E-01 +No P + 18.900499000 1.0000000000 +No P + 8.3485920000 1.0000000000 +No P + 4.8751160000 1.0000000000 +No P + 2.2388600000 1.0000000000 +No P + 0.85949400000 1.0000000000 +No P + 0.34886000000 1.0000000000 +No P + 0.11452900000 1.0000000000 +No P + 0.33985000000E-01 1.0000000000 +No D + 632.03102000 0.28700000000E-03 + 193.18802000 0.24020000000E-02 + 74.224048000 0.10889000000E-01 + 29.774912000 0.34014000000E-01 + 12.467120000 0.66140000000E-02 + 5.0628600000 0.45280100000 +No D + 2.4813100000 1.0000000000 +No D + 1.1123690000 1.0000000000 +No D + 0.30707800000 1.0000000000 +No D + 0.81507000000E-01 1.0000000000 +No F + 143.51253000 0.15380000000E-02 + 49.997374000 0.13942000000E-01 + 20.986404000 0.62428000000E-01 + 9.2706100000 0.17574500000 + 4.2972670000 0.36020600000 +No F + 1.9639700000 1.0000000000 +No F + 0.82507300000 1.0000000000 +No F + 0.29993900000 1.0000000000 +No G + 0.50 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Lr S + 21479.829000 0.36000000000E-04 + 2867.2390000 0.27000000000E-03 + 589.59394000 0.98700000000E-03 +Lr S + 155.19266000 1.0000000000 +Lr S + 90.386455000 0.54344000000E-01 + 53.168503000 -0.30871300000 + 31.275590000 0.96861900000 +Lr S + 16.486863000 1.0000000000 +Lr S + 4.4243630000 1.0000000000 +Lr S + 2.2774990000 1.0000000000 +Lr S + 0.97260800000 1.0000000000 +Lr S + 0.43672900000 1.0000000000 +Lr S + 0.95731000000E-01 1.0000000000 +Lr S + 0.36840000000E-01 1.0000000000 +Lr P + 4238.5059000 0.42200000000E-03 + 998.68705000 0.35400000000E-02 + 320.93249000 0.16109000000E-01 + 119.70576000 0.43230000000E-01 + 47.444493000 0.49831000000E-01 +Lr P + 21.440210000 1.0000000000 +Lr P + 9.7782530000 1.0000000000 +Lr P + 5.1272100000 1.0000000000 +Lr P + 2.4451400000 1.0000000000 +Lr P + 0.91064500000 1.0000000000 +Lr P + 0.37450100000 1.0000000000 +Lr P + 0.11583500000 1.0000000000 +Lr P + 0.34331000000E-01 1.0000000000 +Lr D + 694.22936000 0.10000000000E-03 + 229.02770000 0.10600000000E-02 + 85.869385000 0.40970000000E-02 + 33.314879000 0.20312000000E-01 + 14.594135000 -0.44205000000E-01 + 5.1541650000 0.51905200000 +Lr D + 2.4305840000 1.0000000000 +Lr D + 1.0353480000 1.0000000000 +Lr D + 0.30989800000 1.0000000000 +Lr D + 0.80886000000E-01 1.0000000000 +Lr F + 133.96176000 0.15560000000E-02 + 46.794313000 0.13155000000E-01 + 19.642010000 0.54599000000E-01 + 8.4847070000 0.17886400000 + 4.1328250000 0.36905900000 +Lr F + 1.9476120000 1.0000000000 +Lr F + 0.85123900000 1.0000000000 +Lr F + 0.32678000000 1.0000000000 +Lr G + 0.5000000000 1.0000000000 +END \ No newline at end of file diff --git a/pyscf/gto/basis/def2-mtzvpp.dat b/pyscf/gto/basis/def2-mtzvpp.dat new file mode 100644 index 0000000000..b930becfc0 --- /dev/null +++ b/pyscf/gto/basis/def2-mtzvpp.dat @@ -0,0 +1,4739 @@ +#---------------------------------------------------------------------- +# Basis Set Exchange +# Version 0.10 +# https://www.basissetexchange.org +#---------------------------------------------------------------------- +# Basis set: def2-mTZVPP +# Description: def2-mTZVPP basis for r2SCAN-3c method +# Role: orbital +# Version: 1 (Data from Sebastian Ehlert) +#---------------------------------------------------------------------- + + +BASIS "ao basis" SPHERICAL PRINT +#BASIS SET: (4s,1p) -> [2s,1p] +H S + 18.735410440 0.19682158000E-01 + 2.8256504000 0.13796524000 + 0.64013470000 0.47831935000 +H S + 0.17560746000 1.0000000000 +H P + 1.0000000000 1.0000000000 +#BASIS SET: (4s,1p) -> [2s,1p] +He S + 38.354936737 0.23814288905E-01 + 5.7689081479 0.15490906777 + 1.2399407035 0.46998096633 +He S + 0.29757815953 1.0000000000 +He P + 1.0000000000 1.0000000000 +#BASIS SET: (11s,3p) -> [5s,2p] +Li S + 6269.2628010 .20540968826E-03 + 940.31612431 .15916554089E-02 + 214.22107528 .82869829707E-02 + 60.759840184 .33856374249E-01 + 19.915152032 .11103225876 + 7.3171509797 .27449383329 +Li S + 2.9724674216 .23792456411 + 1.2639852314 .30765411924 +Li S + .51427489953 1.0000000000 +Li S + .77030885901E-01 1.0000000000 +Li S + .28938896433E-01 1.0000000000 +Li P + 1.4500000000 0.25860000000 + 0.30000000000 1.0000000000 +Li P + 0.82000000000E-01 1.0000000000 +#BASIS SET: (11s,4p) -> [5s,2p] +Be S + 4700.2365626 .23584389316E-03 + 704.82845622 .18243791019E-02 + 160.43110478 .93966148224E-02 + 45.425347336 .36908924159E-01 + 14.798334125 .10897561281 + 5.3512452537 .21694284551 +Be S + 2.1542044819 .44695408857 + .93363744400 .20866985771 +Be S + .18791432989 1.0000000000 +Be S + .74648267947E-01 1.0000000000 +Be S + .32650484598E-01 1.0000000000 +Be P + 3.6316917145 -.29033998305E-01 + .71695694366 -.16877854032 + .19541932860 -.51403419628 +Be P + .60515465890E-01 1.0000000000 +#BASIS SET: (11s,6p,1d) -> [5s,3p,1d] +B S + 8564.8660687 0.22837198155E-03 + 1284.1516263 0.17682576447E-02 + 292.27871604 0.91407080516E-02 + 82.775469176 0.36342638989E-01 + 27.017939269 0.11063458441 + 9.8149619660 0.23367344321 +B S + 3.9318559059 0.41818777978 + 1.6595599712 0.22325473798 +B S + 0.35762965239 1.0000000000 +B S + 0.14246277496 1.0000000000 +B S + 0.60560594768E-01 1.0000000000 +B P + 22.453875803 0.50265575179E-02 + 5.1045058330 0.32801738965E-01 + 1.4986081344 0.13151230768 + 0.50927831315 0.33197167769 +B P + 0.18147077798 0.47314319570 +B P + 0.64621893904E-01 0.25802783943 +B D + 0.70000000000 1.0000000000 +#BASIS SET: (11s,6p,1d) -> [5s,3p,1d] +C S + 13575.349682 .22245814352E-03 + 2035.2333680 .17232738252E-02 + 463.22562359 .89255715314E-02 + 131.20019598 .35727984502E-01 + 42.853015891 .11076259931 + 15.584185766 .24295627626 +C S + 6.2067138508 .41440263448 + 2.5764896527 .23744968655 +C S + .57696339419 1.0000000000 +C S + .22972831358 1.0000000000 +C S + .95164440028E-01 1.0000000000 +C P + 34.697232244 .53333657805E-02 + 7.9582622826 .35864109092E-01 + 2.3780826883 .14215873329 + .81433208183 .34270471845 +C P + .28887547253 .46445822433 +C P + .10056823671 .24955789874 +C D + .80 1.00 +#BASIS SET: (11s,6p,2d) -> [5s,3p,2d] +N S + 19730.800647 .21887984991E-03 + 2957.8958745 .16960708803E-02 + 673.22133595 .87954603538E-02 + 190.68249494 .35359382605E-01 + 62.295441898 .11095789217 + 22.654161182 .24982972552 +N S + 8.9791477428 .40623896148 + 3.6863002370 .24338217176 +N S + .84660076805 1.0000000000 +N S + .33647133771 1.0000000000 +N S + .13647653675 1.0000000000 +N P + 49.200380510 .55552416751E-02 + 11.346790537 .38052379723E-01 + 3.4273972411 .14953671029 + 1.1785525134 .34949305230 +N P + .41642204972 .45843153697 +N P + .14260826011 .24428771672 +N D + 1.1000000000 1.0000000000 +N D + 0.20000000000 1.0000000000 +#BASIS SET: (11s,6p,2d) -> [5s,3p,2d] +O S + 27032.382631 .21726302465E-03 + 4052.3871392 .16838662199E-02 + 922.32722710 .87395616265E-02 + 261.24070989 .35239968808E-01 + 85.354641351 .11153519115 + 31.035035245 .25588953961 +O S + 12.260860728 .39768730901 + 4.9987076005 .24627849430 +O S + 1.1703108158 1.0000000000 +O S + .46474740994 1.0000000000 +O S + .18504536357 1.0000000000 +O P + 63.274954801 .60685103418E-02 + 14.627049379 .41912575824E-01 + 4.4501223456 .16153841088 + 1.5275799647 .35706951311 +O P + .52935117943 .44794207502 +O P + .17478421270 .24446069663 +O D + 1.2000000000 1.0000000000 +O D + 0.20000000000 1.0000000000 +#BASIS SET: (11s,6p,2d) -> [5s,3p,2d] +F S + 35479.100441 0.21545014888E-03 + 5318.4728983 0.16700686527E-02 + 1210.4810975 0.86733211476E-02 + 342.85518140 0.35049933175E-01 + 112.01943181 0.11165320133 + 40.714740248 0.25988506647 +F S + 16.039678111 0.39422966880 + 6.5038186740 0.24998238551 +F S + 1.5440477509 1.0000000000 +F S + 0.61223452862 1.0000000000 +F S + 0.24027979698 1.0000000000 +F P + 80.233900483 0.63685999134E-02 + 18.594010743 0.44303143530E-01 + 5.6867902653 0.16867248708 + 1.9511006294 0.36166346255 +F P + 0.66970211298 0.44202901491 +F P + 0.21651300410 0.24319875730 +F D + 1.30000000000 1.0000000000 +F D + 0.30000000000 1.0000000000 +#BASIS SET: (11s,6p,2d) -> [5s,3p,2d] +Ne S + 45069.464022 0.21687155182E-03 + 6755.9768656 0.16812736757E-02 + 1537.6502864 0.87356062782E-02 + 435.51697667 0.35361266922E-01 + 142.28655638 0.11321521454 + 51.692153804 0.26654653104 +Ne S + 20.315870490 0.39631959951 + 8.2021942646 0.25582811251 +Ne S + 1.9681276278 1.0000000000 +Ne S + 0.77904756001 1.0000000000 +Ne S + 0.30229502043 1.0000000000 +Ne P + 99.782996032 0.65569234163E-02 + 23.176124101 0.45888009138E-01 + 7.1163945872 0.17331287812 + 2.4418711435 0.36475267512 +Ne P + 0.83389605766 0.43831075171 +Ne P + 0.26607311301 0.24160029835 +Ne D + 1.4000000000 1.0000000000 +Ne D + 0.4000000000 1.0000000000 +#BASIS SET: (14s,7p) -> [5s,3p] +Na S + 26041.109927 .61806342811E-03 + 3906.1268548 .47748604414E-02 + 888.97454993 .24471684829E-01 + 251.45497961 .94755394977E-01 + 81.650143512 .26867496920 + 28.904158401 .47925475440 + 10.625782932 .33248591469 +Na S + 53.769410179 .19527731872E-01 + 16.308243025 .92648010794E-01 + 2.3730384125 -.39938670172 +Na S + .95730772603 1.6428595391 + .40806460959 .55692596966 +Na S + .49967582329E-01 1.0000000000 +Na S + .19268616250E-01 1.0000000000 +Na P + 138.07979989 .57951891929E-02 + 32.232700393 .41620846251E-01 + 9.9816075360 .16281916885 + 3.4822033928 .36011784647 + 1.2299134620 .44858979889 +Na P + .41743959423 .23040759559 +Na P + .052 1.00 +#BASIS SET: (14s,7p) -> [5s,3p] +Mg S + 31438.349555 .60912311326E-03 + 4715.5153354 .47066196465E-02 + 1073.1629247 .24135820657E-01 + 303.57238768 .93628959834E-01 + 98.626251042 .26646742093 + 34.943808417 .47890929917 + 12.859785199 .33698490286 +Mg S + 64.876913004 .19180889307E-01 + 19.725520777 .90913704392E-01 + 2.8951804339 -.39563756125 +Mg S + 1.1960454710 1.6827603373 + .54329451156 .52141091954 +Mg S + .10099104092 1.0000000000 +Mg S + .36865728085E-01 1.0000000000 +Mg P + 179.87189612 .53799549018E-02 + 42.120069376 .39318014098E-01 + 13.120503032 .15740129476 + 4.6257503609 .35919094128 + 1.6695211016 .45533379310 +Mg P + .58551012105 .21986432910 +Mg P + .18914796195 1.0000000000 +#BASIS SET: (14s,9p,1d) -> [5s,4p,1d] +Al S + 37792.550772 0.57047888709E-03 + 5668.0682165 0.44093016538E-02 + 1289.8582841 0.22630967411E-01 + 364.86596028 0.88025644295E-01 + 118.57631515 0.25223701612 + 42.024867605 0.45960547169 + 15.499501629 0.33277886014 +Al S + 75.208026598 0.19250560190E-01 + 23.031408972 0.87906743952E-01 + 3.6348797649 -0.34246704535 +Al S + 1.6065049957 1.5106266058 + 0.76103394581 0.58071016470 +Al S + 0.16556708849 1.0000000000 +Al S + 0.60041577113E-01 1.0000000000 +Al P + 452.52303192 0.23110812466E-02 + 107.08195049 0.18568641823E-01 + 34.131021255 0.87216237035E-01 + 12.587037428 0.26902101523 + 4.9811919704 0.52128324272 + 2.0070350900 0.60271687494 +Al P + 0.80083714374 1.0000000000 +Al P + 0.20178927472 1.0000000000 +Al P + 0.57895550392E-01 1.0000000000 +Al D + 0.45000000000 1.0000000000 +#BASIS SET: (14s,9p,2d) -> [5s,4p,2d] +Si S + 44773.358078 .55914765868E-03 + 6717.1992104 .43206040189E-02 + 1528.8960325 .22187096460E-01 + 432.54746585 .86489249116E-01 + 140.61505226 .24939889716 + 49.857636724 .46017197366 + 18.434974885 .34250236575 +Si S + 86.533886111 .21300063007E-01 + 26.624606846 .94676139318E-01 + 4.4953057159 -.32616264859 +Si S + 2.1035045710 1.3980803850 + 1.0106094922 .63865786699 +Si S + .23701751489 1.0000000000 +Si S + .85703405362E-01 1.0000000000 +Si P + 394.47503628 .26285693959E-02 + 93.137683104 .20556257749E-01 + 29.519608742 .92070262801E-01 + 10.781663791 .25565889739 + 4.1626574778 .42111707185 + 1.6247972989 .34401746318 +Si P + .54306660493 1.0000000000 +Si P + .20582073956 1.0000000000 +Si P + .70053487306E-01 1.0000000000 +Si D + 0.60000000000 1.0000000000 +Si D + 0.20000000000 1.0000000000 +#BASIS SET: (14s,9p,2d) -> [5s,4p,2d] +P S + 52426.999233 .55207164100E-03 + 7863.2660552 .42678595308E-02 + 1789.5227333 .21931529186E-01 + 506.27300165 .85667168373E-01 + 164.60698546 .24840686605 + 58.391918722 .46336753971 + 21.643663201 .35350558156 +P S + 99.013837620 .21895679958E-01 + 30.550439817 .95650470295E-01 + 5.4537087661 -.29454270186 +P S + 2.6503362563 1.3294381200 + 1.2726688867 .66109396473 +P S + .31645005203 1.0000000000 +P S + .11417466938 1.0000000000 +P P + 472.27219248 .25710623052E-02 + 111.58882756 .20250297999E-01 + 35.445936418 .91580716787E-01 + 12.990776875 .25749454014 + 5.0486221658 .42862899758 + 1.9934049566 .34359817849 +P P + .66527284430 1.0000000000 +P P + .25516832128 1.0000000000 +P P + .90357762251E-01 1.0000000000 +P D + 0.60000000000 1.0000000000 +P D + 0.20000000000 1.0000000000 +#BASIS SET: (14s,9p,2d) -> [5s,4p,2d] +S S + 60700.928104 .54695944225E-03 + 9102.6106854 .42297224557E-02 + 2071.4166009 .21747824159E-01 + 586.02476821 .85100053589E-01 + 190.55395021 .24799128459 + 67.630384260 .46703640406 + 25.127306905 .36434587550 +S S + 112.57463010 .21670040240E-01 + 34.795554217 .93602301760E-01 + 6.5115556215 -.26068001422 +S S + 3.2399032261 1.2842089435 + 1.5477160881 .66036416584 +S S + .40541030112 1.0000000000 +S S + .14550651059 1.0000000000 +S P + 564.36716027 .24796796317E-02 + 133.42624379 .19677930250E-01 + 42.468271189 .89980008258E-01 + 15.616527580 .25705880575 + 6.1093988469 .43515167292 + 2.4404160198 .34883240595 +S P + .83882201296 1.0000000000 +S P + .31288746900 1.0000000000 +S P + .10770109004 1.0000000000 +S D + 0.60000000000 1.0000000000 +S D + 0.20000000000 1.0000000000 +#BASIS SET: (14s,9p,2d) -> [5s,4p,2d] +Cl S + 69507.990945 0.54314897497E-03 + 10426.156880 0.41990463961E-02 + 2373.2334061 0.21592141679E-01 + 671.56420071 0.84598850094E-01 + 218.41999790 0.24757249724 + 77.572249714 0.47016930228 + 28.888815277 0.37436370716 +Cl S + 127.10527185 0.25182166603E-01 + 39.339582961 0.10786112456 + 7.6740679989 -0.27408821574 +Cl S + 3.8745627630 1.3213875014 + 1.8385832573 0.68636955368 +Cl S + 0.50229057542 1.0000000000 +Cl S + 0.17962723420 1.0000000000 +Cl P + 666.50423284 0.23632663836E-02 + 157.64241690 0.18879300374E-01 + 50.262520978 0.87206341273E-01 + 18.536078105 0.25285612970 + 7.2940532777 0.43507154820 + 2.9433248995 0.35026513165 +Cl P + 1.0404970818 1.0000000000 +Cl P + 0.38456415080 1.0000000000 +Cl P + 0.13069642732 1.0000000000 +Cl D + 0.80000000000 1.0000000000 +Cl D + 0.30000000000 1.0000000000 +#BASIS SET: (14s,9p,2d) -> [5s,4p,2d] +Ar S + 79111.422998 0.51029325002E-03 + 11864.746009 0.39463036981E-02 + 2700.1642973 0.20307073910E-01 + 763.95943485 0.79691825214E-01 + 248.45150561 0.23420623836 + 88.283581000 0.44833849481 + 32.948607069 0.36408167400 +Ar S + 142.55358000 0.26387407001E-01 + 44.163688009 0.11226433999 + 8.9524995000 -0.26178922001 +Ar S + 4.5546920941 1.3002484998 + 2.1444079001 0.67197237009 +Ar S + 0.60708777004 1.0000000000 +Ar S + 0.21651431999 1.0000000000 +Ar P + 776.77541998 0.22028005003E-02 + 183.80107018 0.17694180008E-01 + 58.694003175 0.82431293717E-01 + 21.701591695 0.24207278863 + 8.5821489635 0.42263558251 + 3.4922679161 0.34151806086 +Ar P + 1.2637426998 1.0000000000 +Ar P + 0.46607870005 1.0000000000 +Ar P + 0.15766003000 1.0000000000 +Ar D + 0.90000000000 1.0000000000 +Ar D + 0.35000000000 1.0000000000 +#BASIS SET: (17s,11p) -> [6s,4p] +K S + 153976.18325 .23662636107E-03 + 23082.497672 .18342929137E-02 + 5253.2344745 .95310527769E-02 + 1486.9550133 .38638406980E-01 + 484.06333726 .12480768502 + 173.56653980 .29278861009 + 67.116381464 .40633425860 + 26.339502054 .20077215860 +K S + 172.87693567 -.24200960936E-01 + 53.058649063 -.11553095040 + 7.9212753964 .57455545175 + 3.2108880472 .57023185107 +K S + 4.5662070895 -.22615763466 + .70209907282 .75528392045 +K S + .28258942635 1.0000000000 +K S + .35805824617E-01 1.0000000000 +K S + .15819213245E-01 1.0000000000 +K P + 728.18449873 .26150689792E-02 + 172.13265061 .20673630835E-01 + 54.829847075 .93205603870E-01 + 20.166266494 .25436518210 + 7.8610728806 .39131132810 + 3.1105213132 .22481345943 +K P + 11.757337492 -.25777289217E-01 + 1.5139617411 .57359428604 + .58328591795 1.0798320002 +K P + .21570478076 1.0000000000 +K P + .041737 1.000000 +#BASIS SET: (17s,11p,4d) -> [6s,4p,2d] +Ca S + 172517.32685 .23317502546E-03 + 25861.519275 .18076521980E-02 + 5885.6618668 .93943844255E-02 + 1665.9730031 .38108409009E-01 + 542.36718148 .12331203853 + 194.57803492 .29004470954 + 75.303597636 .40587151157 + 29.574062589 .20398410743 +Ca S + 191.20074660 -.24419759759E-01 + 58.840299883 -.11547027448 + 8.9642540845 .56356636717 + 3.6856960541 .56709682704 +Ca S + 5.2464289726 -.22825334325 + .84862621528 .72625219172 +Ca S + .36743300538 1.0000000000 +Ca S + .66821582613E-01 1.0000000000 +Ca S + .26759730445E-01 1.0000000000 +Ca P + 836.97262058 .25258346092E-02 + 197.93040142 .20076506686E-01 + 63.135558054 .91302987366E-01 + 23.282687170 .25247029915 + 9.1176444932 .39426326344 + 3.6336120139 .23011559492 +Ca P + 13.494163120 -.26495021951E-01 + 1.8139259790 .55088108210 + .71981826006 1.0280616620 +Ca P + .27629576992 1.0000000000 +Ca P + .074979 1.000000 +Ca D + 5.4979093879 0.73770011433E-01 + 1.3177128032 0.26052853169 + 0.32188682649 0.45233836380 +Ca D + 0.70528614919E-01 1.0000000000 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Sc S + 191612.91874 .23076475942E-03 + 28723.850363 .17890329946E-02 + 6537.0116490 .92990401140E-02 + 1850.3097171 .37739438011E-01 + 602.38855156 .12227148359 + 216.17324766 .28814821470 + 83.712517880 .40517543099 + 32.908707189 .20566019623 +Sc S + 211.34393234 -.24527991462E-01 + 65.128920139 -.11570158142 + 10.034311535 .55995283317 + 4.1596884597 .56087765073 +Sc S + 6.0009041613 -.22840494325 + .98255784150 .71948970378 +Sc S + .42483192773 1.0000000000 +Sc S + .77185462096E-01 1.0000000000 +Sc S + .30147219702E-01 1.0000000000 +Sc P + 947.34122823 .24737208744E-02 + 224.09699732 .19742967060E-01 + 71.560334882 .90357147549E-01 + 26.444824490 .25201602503 + 10.393798285 .39675535929 + 4.1606304559 .23208624517 +Sc P + 15.565737135 -.27129423974E-01 + 2.1121544865 .55109256629 + .84184709021 1.0090635806 +Sc P + .32297542652 1.0000000000 +Sc P + .089748 1.000000 +Sc D + 30.989390993 .11902837431E-01 + 8.6905465069 .67655856850E-01 + 2.9520256337 .21332539722 + 1.0761910745 .38391075578 +Sc D + .38338915095 .43354716259 +Sc D + .12534686113 .24509263822 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Ti S + 211575.69025 .23318151011E-03 + 31714.945058 .18079690851E-02 + 7217.5476543 .93984311352E-02 + 2042.9394247 .38156853618E-01 + 665.12896208 .12374757197 + 238.74942264 .29208551143 + 92.508691001 .41226800855 + 36.403919209 .21090534061 +Ti S + 232.72624607 -.24920140738E-01 + 71.791209711 -.11746490087 + 11.158534615 .56503342318 + 4.6548135416 .56211101812 +Ti S + 6.8034629174 -.23011425503 + 1.1201076403 .72103186735 +Ti S + .48080118839 1.0000000000 +Ti S + .85157274977E-01 1.0000000000 +Ti S + .32657477046E-01 1.0000000000 +Ti P + 1063.1474732 .24690839320E-02 + 251.56507061 .19773345523E-01 + 80.408554854 .90987976672E-01 + 29.768193269 .25559900413 + 11.736830556 .40489386764 + 4.7142375230 .23693402558 +Ti P + 17.796803704 -.27878639615E-01 + 2.4272698680 .55672914668 + .96823445537 1.0055447350 +Ti P + .37056694165 1.0000000000 +Ti P + .101561 1.000000 +Ti D + 37.713384723 .11513835092E-01 + 10.692931184 .67246343996E-01 + 3.6728446990 .21484207775 + 1.3588590303 .38890892779 +Ti D + .49213295253 .43040835243 +Ti D + .16330520653 .23253305465 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +V S + 232340.65058 .23072410092E-03 + 34828.841170 .17888178962E-02 + 7926.5448691 .92992490131E-02 + 2243.7733046 .37761463347E-01 + 730.59322944 .12255909662 + 262.32219631 .28963508811 + 101.70403805 .41004702955 + 40.064784617 .21113610858 +V S + 255.24014968 -.24458116338E-01 + 78.804646961 -.11527205366 + 12.340598946 .55174749453 + 5.1742019219 .54504528489 +V S + 7.6513894469 -.22967638286 + 1.2639759898 .71683769077 +V S + .53861761721 1.0000000000 +V S + .92719296124E-01 1.0000000000 +V S + .34998055176E-01 1.0000000000 +V P + 1184.2369151 .24449826729E-02 + 280.23075192 .19643454466E-01 + 89.643627137 .90796949190E-01 + 33.242411253 .25650768222 + 13.144514452 .40815393750 + 5.2948534140 .23860378268 +V P + 20.175586851 -.28241489023E-01 + 2.7605865197 .55574635619 + 1.1008900902 .99319919270 +V P + .42013310739 1.0000000000 +V P + .111248 1.000000 +V D + 43.861134864 .11487174238E-01 + 12.516021891 .68247153977E-01 + 4.3313854957 .21837784195 + 1.6138855773 .39245212296 +V D + .58749573961 .42634466786 +V D + .19515723011 .22646562601 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Cr S + 254477.80704 .23386945693E-03 + 38131.797054 .18142601800E-02 + 8675.2930607 .94363925721E-02 + 2455.0099848 .38343639367E-01 + 799.16217787 .12459194837 + 286.90021489 .29489696029 + 111.25413232 .41846149607 + 43.864152636 .21633763420 +Cr S + 279.32669173 -.23450908111E-01 + 86.274732376 -.11080370027 + 13.555756113 .53028965842 + 5.6978112751 .51603516947 +Cr S + 8.5636582615 -.38109545675 + 1.3988296768 1.1991591436 +Cr S + .57288171116 1.0000000000 +Cr S + .90096171317E-01 1.0000000000 +Cr S + .34125885135E-01 1.0000000000 +Cr P + 1306.4398864 .24277326185E-02 + 309.25311441 .19544041017E-01 + 98.996273963 .90651794553E-01 + 36.756916451 .25699279154 + 14.566657077 .40935504891 + 5.8739937432 .23729388849 +Cr P + 22.890999695 -.28166026613E-01 + 3.0855001822 .56034120148 + 1.2132329118 .98119019650 +Cr P + .44931680699 1.0000000000 +Cr P + .120675 1.000000 +Cr D + 43.720074476 .13622964026E-01 + 12.391242652 .78935180133E-01 + 4.2639442006 .23833840000 + 1.5525221790 .39526851122 +Cr D + .53761929485 .41061717056 +Cr D + .16493173074 .24440410795 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Mn S + 277185.00153 .22838385133E-03 + 41550.769890 .17707650375E-02 + 9455.9700152 .92077209994E-02 + 2676.5206482 .37415971825E-01 + 871.46687530 .12164861426 + 312.98306420 .28824392499 + 121.44454051 .41041600847 + 47.922598829 .21372375145 +Mn S + 303.66723163 -.24589926140E-01 + 93.881403187 -.11602608038 + 14.879421214 .55112059677 + 6.2865200745 .53707560756 +Mn S + 9.4858591337 -.22889262695 + 1.5698706158 .71196169587 +Mn S + .65903213608 1.0000000000 +Mn S + .10686292371 1.0000000000 +Mn S + .39267435433E-01 1.0000000000 +Mn P + 1444.7978182 .23994136455E-02 + 342.06551197 .19369286864E-01 + 109.58400891 .90236108988E-01 + 40.747988173 .25745467851 + 16.188626566 .41272351958 + 6.5484505964 .24087700007 +Mn P + 25.357086437 -.28707174058E-01 + 3.4830168782 .55208100712 + 1.3858800906 .97226901379 +Mn P + .52555094893 1.0000000000 +Mn P + .127650 1.000000 +Mn D + 56.563189119 .11543245294532E-01 + 16.278734711 .70299845987196E-01 + 5.6964273914 .22450770821295 + 2.1411147942 .39703065434226 +Mn D + .78291801938 .41941039165375 +Mn D + .25952311214 .21887261672743 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Fe S + 300784.84637 .22806273096E-03 + 45088.970557 .17681788761E-02 + 10262.516317 .91927083490E-02 + 2905.2897293 .37355495807E-01 + 946.11487137 .12151108426 + 339.87832894 .28818881468 + 131.94425588 .41126612677 + 52.111494077 .21518583573 +Fe S + 329.48839267 -.24745216477E-01 + 101.92332739 -.11683089050 + 16.240462745 .55293621136 + 6.8840675801 .53601640182 +Fe S + 10.470693782 -.22912708577 + 1.7360039648 .71159319984 +Fe S + .72577288979 1.0000000000 +Fe S + .11595528203 1.0000000000 +Fe S + .41968227746E-01 1.0000000000 +Fe P + 1585.3959970 .23793960179E-02 + 375.38006499 .19253154755E-01 + 120.31816501 .90021836536E-01 + 44.788749031 .25798172356 + 17.829278584 .41492649744 + 7.2247153786 .24207474784 +Fe P + 28.143219756 -.29041755152E-01 + 3.8743241412 .55312260343 + 1.5410752281 .96771136842 +Fe P + .58285615250 1.0000000000 +Fe P + .134915 1.000000 +Fe D + 61.996675034 .11971972255E-01 + 17.873732552 .73210135410E-01 + 6.2744782934 .23103094314 + 2.3552337175 .39910706494 +Fe D + .85432239901 .41391589765 +Fe D + .27869254413 .21909269782 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Co S + 325817.01553 .22568462484E-03 + 48839.636453 .17499397533E-02 + 11114.937307 .91003134097E-02 + 3146.1603642 .36996256837E-01 + 1024.4378465 .12044269621 + 368.02508816 .28598731649 + 142.91229205 .40908312004 + 56.482649209 .21500145739 +Co S + 356.40298318 -.24767059678E-01 + 110.31165215 -.11702139134 + 17.659634834 .55215522200 + 7.5059030479 .53246877060 +Co S + 11.501807176 -.22942470077 + 1.9081994606 .71180933514 +Co S + .79396696891 1.0000000000 +Co S + .12444448829 1.0000000000 +Co S + .44444645379E-01 1.0000000000 +Co P + 1731.1369144 .23905767685E-02 + 409.91750438 .19382999967E-01 + 131.45648578 .90905448509E-01 + 48.987439714 .26146681577 + 19.537078992 .42157264570 + 7.9287281634 .24571813557 +Co P + 31.076017584 -.29438069973E-01 + 4.2835180697 .55615568168 + 1.7022921563 .96772195064 +Co P + .64202908602 1.0000000000 +Co P + .141308 1.000000 +Co D + 68.140745239 .11983845360E-01 + 19.685241019 .73688540475E-01 + 6.9322128825 .23085496779 + 2.6025125694 .39281059225 +Co D + .94016837302 .40203412228 +Co D + .30381457794 .21415606743 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Ni S + 351535.72935 .22529386884E-03 + 52695.809283 .17468616223E-02 + 11992.468293 .90849992136E-02 + 3394.5776689 .36940748447E-01 + 1105.3594585 .12032819950 + 397.14677769 .28596715057 + 154.27542974 .40983020196 + 61.018723780 .21620642851 +Ni S + 384.45559739 -.24651279268E-01 + 119.04879199 -.11658505277 + 19.137012223 .54864126676 + 8.1526718562 .52640051122 +Ni S + 12.579408642 -.22797884293 + 2.0870866081 .70703738215 +Ni S + .86432568555 1.0000000000 +Ni S + .13283169217 1.0000000000 +Ni S + .46845327726E-01 1.0000000000 +Ni P + 1883.0907486 .23748258443E-02 + 445.95155320 .19289457172E-01 + 143.08430815 .90718211507E-01 + 53.372920722 .26181414117 + 21.321919357 .42309149832 + 8.6643561994 .24641686015 +Ni P + 34.144255211 -.29677129163E-01 + 4.7122455921 .55616824096 + 1.8709231845 .96357766460 +Ni P + .70370016267 1.0000000000 +Ni P + .146588 1.000000 +Ni D + 74.591603465 .12077454672E-01 + 21.590632752 .74637262154E-01 + 7.6246142580 .23236775502 + 2.8632206762 .39042651680 +Ni D + 1.0311063388 .39509498921 +Ni D + .33060760691 .21138769167 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Cu S + 377518.79923 .22811766128E-03 + 56589.984311 .17688035931E-02 + 12878.711706 .91993460227E-02 + 3645.3752143 .37411016434E-01 + 1187.0072945 .12189873737 + 426.46421902 .28983900714 + 165.70660164 .41531872174 + 65.598942707 .21905799287 +Cu S + 414.41265811 -.24682525053E-01 + 128.32056039 -.11716827406 + 20.622089750 .55301315941 + 8.7821226045 .52242718609 +Cu S + 13.741372006 -.22736061821 + 2.2431246833 .71761210873 +Cu S + .89370549079 1.0000000000 +Cu S + .10836699534 1.0000000000 +Cu S + .38806178058E-01 1.0000000000 +Cu P + 2034.7596692 .23524822298E-02 + 481.90468106 .19134070751E-01 + 154.67482963 .90171105278E-01 + 57.740576969 .26063284735 + 23.099052811 .42093485770 + 9.3882478591 .24344615121 +Cu P + 37.596171210 -.28991094530E-01 + 5.1240690810 .54919083831 + 2.0119996085 .93793330488 +Cu P + .73860686002 1.0000000000 +Cu P + .155065 1.000000 +Cu D + 74.129460637 .14363216676E-01 + 21.359842587 .86628177096E-01 + 7.4995240537 .25631430541 + 2.7601394169 .40374062368 +Cu D + .95362061236 .39427042447 +Cu D + .28420862520 .23091146816 +#BASIS SET: (17s,11p,6d) -> [6s,4p,3d] +Zn S + 405924.31028 .22442017483E-03 + 60846.955735 .17402086626E-02 + 13847.343092 .90513339565E-02 + 3919.6158551 .36817341445E-01 + 1276.3594167 .12004850256 + 458.67254435 .28576057621 + 178.28725246 .41087462062 + 70.612192837 .21816962456 +Zn S + 443.88077950 -.24934274984E-01 + 137.55875267 -.11817955766 + 22.268083479 .55367318468 + 9.5217310606 .52628934936 +Zn S + 14.874114065 -.22929955254 + 2.4647517612 .71135484742 +Zn S + 1.0113272238 1.0000000000 +Zn S + .14919852089 1.0000000000 +Zn S + .51441872981E-01 1.0000000000 +Zn P + 2205.3508534 .23356240448E-02 + 522.35300699 .19031022634E-01 + 167.73055542 .89955758675E-01 + 62.670045373 .26113248631 + 25.109749456 .42348448173 + 10.225142681 .24618926885 +Zn P + 40.713442521 -.30029667592E-01 + 5.6247090696 .55575254864 + 2.2279949116 .95581013442 +Zn P + .83354741691 1.0000000000 +Zn P + .162455 1.000000 +Zn D + 88.554315311 .12728170015E-01 + 25.721525557 .79394499843E-01 + 9.1278367624 .24491506805 + 3.4312364064 .40390526479 +Zn D + 1.2308920645 .40158491145 +Zn D + .39031845112 .21579805034 +#BASIS SET: (17s,12p,7d) -> [6s,5p,3d] +Ga S + 435548.66254 0.23646329650E-03 + 65289.589031 0.18335271776E-02 + 14858.784256 0.95371863081E-02 + 4205.9734729 0.38803412468E-01 + 1369.6416431 0.12661604848 + 492.30348905 0.30175310292 + 191.41923233 0.43543934218 + 75.840558665 0.23282363780 +Ga S + 474.30810613 -0.26743707958E-01 + 147.10297560 -0.12654657542 + 23.982599435 0.58840346839 + 10.298230094 0.56324271589 +Ga S + 16.050381430 -0.24516439508 + 2.6988468784 0.74578049593 +Ga S + 1.1428588736 1.0000000000 +Ga S + 0.20217652251 1.0000000000 +Ga S + 0.71980152032E-01 1.0000000000 +Ga P + 2432.0171070 0.22434065928E-02 + 576.12049582 0.18342265336E-01 + 185.11584354 0.87279697167E-01 + 69.246572556 0.25684868351 + 27.818107777 0.42398378107 + 11.420229938 0.25701340043 +Ga P + 42.819661530 -0.19326519119E-01 + 6.3885901000 0.31571386917 + 2.6698993326 0.57617792822 +Ga P + 1.0781783834 1.0000000000 +Ga P + 0.22796559371 1.0000000000 +Ga P + 0.62836234833E-01 1.0000000000 +Ga D + 103.92331829 0.11464613652E-01 + 30.371094389 0.73625747383E-01 + 10.872078097 0.23505107382 + 4.1549137954 0.40318563513 + 1.5345659145 0.40824748152 +Ga D + 0.51114263830 0.20502439263 +Ga D + 0.20000000000 1.0000000000 +#BASIS SET: (17s,12p,7d) -> [6s,5p,3d] +Ge S + 466115.00592 0.22487264660E-03 + 69875.420762 0.17435426729E-02 + 15903.276716 0.90691482206E-02 + 4501.8233453 0.36906174685E-01 + 1466.0570924 0.12050167907 + 527.07841728 0.28748641703 + 205.00395074 0.41622321885 + 81.251596065 0.22397845695 +Ge S + 505.74661282 -0.25184609291E-01 + 156.96593744 -0.11898929721 + 25.761448176 0.54930135870 + 11.106654687 0.52939309129 +Ge S + 17.272059104 -0.22854595728 + 2.9438289048 0.68377930317 +Ge S + 1.2839164916 1.0000000000 +Ge S + 0.25873337445 1.0000000000 +Ge S + 0.93524913177E-01 1.0000000000 +Ge P + 2633.9346241 0.22143925310E-02 + 624.00161628 0.18140899141E-01 + 200.58528404 0.86632184922E-01 + 75.097081525 0.25649020592 + 30.214388474 0.42658611262 + 12.440087567 0.26200527313 +Ge P + 45.981316002 -0.20321767678E-01 + 6.9945654416 0.32013744527 + 2.9686001327 0.59051014555 +Ge P + 1.2320988495 1.0000000000 +Ge P + 0.28981614974 1.0000000000 +Ge P + 0.85564606447E-01 1.0000000000 +Ge D + 119.44887581 0.10586544521E-01 + 35.062915293 0.69601280945E-01 + 12.636924529 0.22807035287 + 4.8888672922 0.40301067220 + 1.8453195392 0.41304847015 +Ge D + 0.63571158892 0.19639209740 +Ge D + 0.30000000000 1.0000000000 +#BASIS SET: (17s,13p,7d) -> [6s,5p,3d] +As S + 498032.42158 .22740196900E-03 + 74656.868743 .17632816413E-02 + 16990.960004 .91728040381E-02 + 4809.6200321 .37337829344E-01 + 1566.2887055 .12199536117 + 563.21360499 .29137475324 + 219.11179978 .42326351479 + 86.866061030 .22921464278 +As S + 538.19512479 -.25254197297E-01 + 167.14850224 -.11915461115 + 27.605517159 .54628495980 + 11.947858521 .53001520976 +As S + 18.538023133 -.23479188136 + 3.2018985739 .69167053428 +As S + 1.4356522077 1.0000000000 +As S + .31837805200 1.0000000000 +As S + .11622632186 1.0000000000 +As P + 2678.9421546 .23318955287E-02 + 634.61765840 .19042149977E-01 + 203.93967606 .90229744913E-01 + 76.323890369 .26169037693 + 30.664124943 .41857168155 + 12.505056732 .23447830190 +As P + 49.256229549 -.21235539870E-01 + 7.7274891466 .30470206668 + 3.5410493476 .52888373107 + 1.6985585501 .37272250955 +As P + .76848071044 1.0000000000 +As P + .30050823260 1.0000000000 +As P + .98190639437E-01 1.0000000000 +As D + 135.33289305 .99291144106E-02 + 39.860212744 .66568843496E-01 + 14.446428359 .22275768307 + 5.6432900356 .40309224382 + 2.1668188623 .41671667946 +As D + .76514970569 .18935502288 +As D + .350 1.000 +#BASIS SET: (17s,13p,7d) -> [6s,5p,3d] +Se S + 531071.66696 .24108973168E-03 + 79603.044117 .18696431441E-02 + 18115.844240 .97271616536E-02 + 5127.8923194 .39604793031E-01 + 1669.9130839 .12948855136 + 600.57534527 .30959437289 + 233.70021247 .45115769216 + 92.672443932 .24579189033 +Se S + 571.57513675 -.26895707881E-01 + 177.63686375 -.12670989353 + 29.517767052 .57699001719 + 12.824399795 .56369075408 +Se S + 19.848235841 -.25132415534 + 3.4744018486 .72905416980 +Se S + 1.5988910849 1.0000000000 +Se S + .38333469387 1.0000000000 +Se S + .14049742459 1.0000000000 +Se P + 2815.3500566 .25569026854E-02 + 666.92558298 .20874026901E-01 + 214.34213188 .98772096250E-01 + 80.246687942 .28471821221 + 32.251081288 .45003584934 + 13.106432562 .24416091055 +Se P + 53.366108516 -.21558456273E-01 + 8.1827777195 .32662310638 + 3.6239945672 .57740499319 + 1.6341591401 .34301320826 +Se P + .58418320228 1.0000000000 +Se P + .23966269279 1.0000000000 +Se P + .88785134803E-01 1.0000000000 +Se D + 151.82910279 .93970276988E-02 + 44.839992523 .64086503991E-01 + 16.328999510 .21834238004 + 6.4305057612 .40314789649 + 2.5048025169 .41966491490 +Se D + .90271148434 .18366663432 +Se D + .350 1.000 +#BASIS SET: (17s,13p,7d) -> [6s,5p,3d] +Br S + 565073.25256 .23660314690E-03 + 84701.723179 .18348332508E-02 + 19276.271900 .95465849860E-02 + 5456.4284576 .38877142153E-01 + 1776.9503500 .12718314231 + 639.19398276 .30437662191 + 248.78823961 .44490940497 + 98.678305494 .24381643058 +Br S + 606.07824568 -.26527158709E-01 + 188.45598484 -.12484584809 + 31.497144506 .56468683559 + 13.736008320 .55555268564 +Br S + 21.203212766 -.24940920493 + 3.7616420178 .71213119743 +Br S + 1.7735933962 1.0000000000 +Br S + .45197413664 1.0000000000 +Br S + .16613377099 1.0000000000 +Br P + 3019.6955723 .24971049798E-02 + 715.35481126 .20419267596E-01 + 229.98328751 .96897148309E-01 + 86.167844615 .28053901252 + 34.667870802 .44606390473 + 14.113870307 .24410073923 +Br P + 57.085653082 -.21855950710E-01 + 8.8193845840 .32707075320 + 3.9340302872 .57855229520 + 1.7998830384 .33570987698 +Br P + .66899410512 1.0000000000 +Br P + .27136238231 1.0000000000 +Br P + .10083790243 1.0000000000 +Br D + 168.85370257 .89663981988E-02 + 49.977949919 .62062059316E-01 + 18.274913338 .21474732384 + 7.2455694631 .40335336746 + 2.8562315025 .42208813080 +Br D + 1.0459621144 .17874813267 +Br D + .350 1.000 +#BASIS SET: (17s,13p,8d) -> [6s,5p,4d] +Kr S + 600250.97575 .23740610399E-03 + 89976.650781 .18410240539E-02 + 20476.814225 .95795580699E-02 + 5796.1554078 .39020650488E-01 + 1887.5913196 .12772645628 + 679.11458519 .30596521300 + 264.38244511 .44857474437 + 104.88368574 .24722957327 +Kr S + 641.47370764 -.26745279805E-01 + 199.57524820 -.12571122567 + 33.545462954 .56483736390 + 14.683955144 .55972765539 +Kr S + 22.603101860 -.25298771800 + 4.0650682991 .70992159965 +Kr S + 1.9611027060 1.0000000000 +Kr S + .52465147979 1.0000000000 +Kr S + .19332399511 1.0000000000 +Kr P + 3232.9589614 .24885607974E-02 + 765.96442694 .20379007428E-01 + 246.33940810 .96977188584E-01 + 92.365283041 .28199960954 + 37.199509551 .45116254358 + 15.172166534 .24917131496 +Kr P + 60.931321698 -.22173603519E-01 + 9.4792600646 .32838462778 + 4.2564686326 .58124997120 + 1.9729313762 .32863541783 +Kr P + .76337108716 1.0000000000 +Kr P + .30943625526 1.0000000000 +Kr P + .11569704458 1.0000000000 +Kr D + 186.41760904 .86120284601E-02 + 55.274124345 .60394406304E-01 + 20.283219120 .21181331869 + 8.0884536976 .40366293413 + 3.2214033853 .42402860686 +Kr D + 1.1952170102 .17441742274 +Kr D + 0.50000000000 1.0000000000 +Kr D + 0.15000000000 1.0000000000 +#BASIS SET: (7s,7p,3d) -> [6s,4p,3d] +Rb S + 7.4744618040 0.26997866363 + 6.7296180594 -0.42629251814 +Rb S + 2.7816640004 1.0000000000 +Rb S + 0.53452175148 1.0000000000 +Rb S + 0.22368793034 1.0000000000 +Rb S + 0.32410407052E-01 1.0000000000 +Rb S + 0.14171047424E-01 1.0000000000 +Rb P + 5.6720643194 0.48114224135E-01 + 3.3320183956 -0.18485131426 + 0.80150054910 0.42811864954 + 0.36302220227 0.58673165411 +Rb P + 0.15733924392 1.0000000000 +Rb P + 0.40000000000E-01 1.0000000000 +Rb P + 0.16000000000E-01 1.0000000000 +Rb D + 0.25907866956 0.76806746340E-01 +Rb D + 0.42507438045E-01 0.37846160487 +Rb D + 0.11909276840E-01 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Sr S + 10.000000000 -0.18530550262 + 8.5000000000 0.33970355376 +Sr S + 3.0057048856 1.0000000000 +Sr S + 0.61161287650 1.0000000000 +Sr S + 0.27393841217 1.0000000000 +Sr S + 0.57435564563E-01 1.0000000000 +Sr S + 0.23338198665E-01 1.0000000000 +Sr P + 7.5883077869 0.33731690287E-01 + 3.6731307392 -0.20523185005 + 0.90496618455 0.49209972665 + 0.43310256408 0.62105296512 +Sr P + 0.20222168964 1.0000000000 +Sr P + 0.72000000000E-01 1.0000000000 +Sr P + 0.25000000000E-01 1.0000000000 +Sr D + 3.6180810000 -0.75010000000E-02 + 0.99665600000 0.10809800000 + 0.39073500000 0.27854000000 +Sr D + 0.12277000000 1.0000000000 +Sr D + 0.36655000000E-01 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Y S + 10.000000000 -0.17487686796 + 8.5000000000 0.34152345084 +Y S + 3.3653905454 1.0000000000 +Y S + 0.68860679385 1.0000000000 +Y S + 0.31191502936 1.0000000000 +Y S + 0.70326042567E-01 1.0000000000 +Y S + 0.27733859327E-01 1.0000000000 +Y P + 8.0554093616 0.36410978939E-01 + 4.0163458751 -0.20872572547 + 1.0232915404 0.48956929335 + 0.49843561636 0.60611943833 +Y P + 0.23307661842 1.0000000000 +Y P + 0.80000000000E-01 1.0000000000 +Y P + 0.27000000000E-01 1.0000000000 +Y D + 3.9030833060 -0.98209792625E-02 + 1.1363234302 0.19183629664 + 0.45617043877 0.40597788539 +Y D + 0.17470950748 1.0000000000 +Y D + 0.61978796638E-01 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Zr S + 11.000000000 -0.19075595257 + 9.5000000000 0.33895588754 +Zr S + 3.6383667759 1.0000000000 +Zr S + 0.76822026698 1.0000000000 +Zr S + 0.34036824036 1.0000000000 +Zr S + 0.75261298085E-01 1.0000000000 +Zr S + 0.30131404705E-01 1.0000000000 +Zr P + 8.6066305543 0.40404260236E-01 + 4.4400979958 -0.21187745201 + 1.1281026946 0.49164266891 + 0.54346076310 0.57303370658 +Zr P + 0.25022406048 1.0000000000 +Zr P + 0.85000000000E-01 1.0000000000 +Zr P + 0.29000000000E-01 1.0000000000 +Zr D + 4.5567957795 -0.96190569023E-02 + 1.2904939797 0.20569990155 + 0.51646987222 0.41831381851 +Zr D + 0.19349797794 1.0000000000 +Zr D + 0.67309809967E-01 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Nb S + 12.000000000 -0.20219507530 + 10.500000000 0.33640105939 +Nb S + 3.9276062854 1.0000000000 +Nb S + 0.85976543258 1.0000000000 +Nb S + 0.39074087505 1.0000000000 +Nb S + 0.86387259879E-01 1.0000000000 +Nb S + 0.32906200326E-01 1.0000000000 +Nb P + 9.2056285646 0.43347689874E-01 + 4.8679632125 -0.21302479233 + 1.2442155792 0.48102127136 + 0.60390590312 0.53917858960 +Nb P + 0.27967675553 1.0000000000 +Nb P + 0.90000000000E-01 1.0000000000 +Nb P + 0.30000000000E-01 1.0000000000 +Nb D + 4.6170975867 -0.13574476955E-01 + 1.5663438480 0.20374310496 + 0.66952425826 0.42997453105 +Nb D + 0.27140946867 1.0000000000 +Nb D + 0.10054426592 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Mo S + 14.000000000 -0.22490043406 + 12.500000000 0.33151248555 +Mo S + 4.0921501803 1.0000000000 +Mo S + 0.97053602586 1.0000000000 +Mo S + 0.44217620170 1.0000000000 +Mo S + 0.92915024334E-01 1.0000000000 +Mo S + 0.35016314389E-01 1.0000000000 +Mo P + 8.8931117915 0.69994449475E-01 + 5.4689112270 -0.23547141883 + 1.3548473007 0.46315460007 + 0.65494867461 0.48820184710 +Mo P + 0.30428197472 1.0000000000 +Mo P + 0.10000000000 1.0000000000 +Mo P + 0.33000000000E-01 1.0000000000 +Mo D + 5.0044445497 -0.21587364862E-01 + 1.7736823324 0.20958680086 + 0.76950591696 0.43730880599 +Mo D + 0.31530878939 1.0000000000 +Mo D + 0.11754374390 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Tc S + 15.000000000 -0.19945408941 + 12.910581694 0.33689922245 +Tc S + 4.4493321158 1.0000000000 +Tc S + 1.0548409451 1.0000000000 +Tc S + 0.47909677246 1.0000000000 +Tc S + 0.99124162989E-01 1.0000000000 +Tc S + 0.36882799789E-01 1.0000000000 +Tc P + 10.027138011 0.61481602710E-01 + 5.8463419741 -0.23600729385 + 1.4968345491 0.47746483995 + 0.72934632066 0.50731543496 +Tc P + 0.33913558879 1.0000000000 +Tc P + 0.11000000000 1.0000000000 +Tc P + 0.35000000000E-01 1.0000000000 +Tc D + 5.0906268699 -0.32176405405E-01 + 2.0156178510 0.21280802536 + 0.88113887240 0.44403309175 +Tc D + 0.36427094833 1.0000000000 +Tc D + 0.13678402297 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Ru S + 16.000000000 -0.20634002919 + 13.910581694 0.33550437725 +Ru S + 4.7967971407 1.0000000000 +Ru S + 1.1555425594 1.0000000000 +Ru S + 0.52455741182 1.0000000000 +Ru S + 0.10734572646 1.0000000000 +Ru S + 0.39432760192E-01 1.0000000000 +Ru P + 11.187208671 0.53225073263E-01 + 6.2477688734 -0.22731662050 + 1.6279472859 0.47869486056 + 0.79326493538 0.50213311567 +Ru P + 0.36707276865 1.0000000000 +Ru P + 0.11500000000 1.0000000000 +Ru P + 0.37000000000E-01 1.0000000000 +Ru D + 5.7341846619 -0.35266111560E-01 + 2.2483686294 0.21802502222 + 0.98376978359 0.44709565013 +Ru D + 0.40379445583 1.0000000000 +Ru D + 0.14978618173 1.0000000000 +#BASIS SET: (7s,7p,6d) -> [6s,4p,3d] +Rh S + 17.000000000 -0.16690803139 + 13.910581694 0.34235001652 +Rh S + 5.2481265288 1.0000000000 +Rh S + 1.2262575928 1.0000000000 +Rh S + 0.53930216349 1.0000000000 +Rh S + 0.10130730377 1.0000000000 +Rh S + 0.37124139005E-01 1.0000000000 +Rh P + 11.767103631 0.59494859388E-01 + 6.7485133083 -0.23735853477 + 1.7502679834 0.49019334303 + 0.84321166133 0.50623933751 +Rh P + 0.38295544759 1.0000000000 +Rh P + 0.11500000000 1.0000000000 +Rh P + 0.37000000000E-01 1.0000000000 +Rh D + 19.857830136 0.66960778187E-02 + 10.061378139 -0.21981738213E-01 + 2.2619546477 0.37918706236 + 0.97098845035 0.67289976592 +Rh D + 0.38391195297 1.0000000000 +Rh D + 0.13537026904 1.0000000000 +#BASIS SET: (7s,7p,6d) -> [6s,4p,3d] +Pd S + 18.000000000 -0.16605388598 + 14.662134308 0.34899955055 +Pd S + 5.6388709265 1.0000000000 +Pd S + 1.3198953252 1.0000000000 +Pd S + 0.57817908509 1.0000000000 +Pd S + 0.10352166239 1.0000000000 +Pd S + 0.37548442674E-01 1.0000000000 +Pd P + 12.552899300 0.61728998206E-01 + 7.2444496380 -0.24178626753 + 1.8905941078 0.49453200915 + 0.90737168760 0.50454362626 +Pd P + 0.40877210813 1.0000000000 +Pd P + 0.11500000000 1.0000000000 +Pd P + 0.37000000000E-01 1.0000000000 +Pd D + 22.357457575 0.39559479546E-02 + 10.682526382 -0.14039011601E-01 + 2.4858232550 0.24219476776 + 1.0735333903 0.42580283281 +Pd D + 0.42613842853 1.0000000000 +Pd D + 0.15046355385 1.0000000000 +#BASIS SET: (7s,7p,6d) -> [6s,4p,3d] +Ag S + 19.000000000 -0.16600104141 + 15.428199933 0.35665095918 +Ag S + 6.0553507268 1.0000000000 +Ag S + 1.4162368935 1.0000000000 +Ag S + 0.61758635858 1.0000000000 +Ag S + 0.10474197431 1.0000000000 +Ag S + 0.37685106264E-01 1.0000000000 +Ag P + 13.188180180 0.66928737147E-01 + 7.7952789138 -0.24735235409 + 2.0351571912 0.49154280216 + 0.98093914842 0.49741609006 +Ag P + 0.44451179958 1.0000000000 +Ag P + 0.13000000000 1.0000000000 +Ag P + 0.41200000000E-01 1.0000000000 +Ag D + 25.784397351 0.35645063082E-02 + 11.396636755 -0.12984262784E-01 + 2.7345581361 0.24108826548 + 1.1873583605 0.42412330744 +Ag D + 0.47316910566 1.0000000000 +Ag D + 0.16746017986 1.0000000000 +#BASIS SET: (7s,7p,6d) -> [6s,4p,3d] +Cd S + 20.000000000 -0.17401196927 + 16.309051661 0.37137277194 +Cd S + 6.4512709901 1.0000000000 +Cd S + 1.5350047390 1.0000000000 +Cd S + 0.68983631523 1.0000000000 +Cd S + 0.13475720977 1.0000000000 +Cd S + 0.47416874527E-01 1.0000000000 +Cd P + 14.000681404 0.69333062793E-01 + 8.3094019872 -0.25420103681 + 2.2020058122 0.49200980368 + 1.0779246137 0.49702118131 +Cd P + 0.50111879846 1.0000000000 +Cd P + 0.16000000000 1.0000000000 +Cd P + 0.51600000000E-01 1.0000000000 +Cd D + 30.380789793 0.32545123835E-02 + 11.474551578 -0.14212074843E-01 + 3.0507394903 0.24961756436 + 1.3622028524 0.44905635176 +Cd D + 0.56399409888 1.0000000000 +Cd D + 0.20916686535 1.0000000000 +#BASIS SET: (10s,9p,8d) -> [6s,5p,3d] +In S + 847.79276774 0.12432052471E-03 + 72.041054824 0.23600367607E-02 + 41.061316522 -0.85588299453E-02 + 12.407609713 0.62952032489 +In S + 11.640316941 1.5543429200 + 6.3695642727 0.67492488361 +In S + 1.7063236353 1.0000000000 +In S + 0.78666967936 1.0000000000 +In S + 0.16965196873 1.0000000000 +In S + 0.62074858667E-01 1.0000000000 +In P + 268.28136685 0.11542193636E-03 + 14.781553782 0.77779830292E-01 + 8.8041476194 -0.28332389472 +In P + 2.3717277227 0.47896111744 + 1.1927065422 0.48293819961 + 0.58352812041 0.16843883728 +In P + 0.23280968310 1.0000000000 +In P + 0.88674065208E-01 1.0000000000 +In P + 0.33598828267E-01 1.0000000000 +In D + 94.282575063 0.43652729696E-03 + 19.716431102 0.63918753088 + 19.600106824 -0.64663115577 + 3.5643186737 0.21187579614 + 1.7017801400 0.42129321741 + 0.76456615531 0.38418127707 +In D + 0.31826765584 1.0000000000 +In D + 0.10000000000 1.0000000000 +#BASIS SET: (10s,9p,8d) -> [6s,5p,3d] +Sn S + 1577.0715931 0.17042767713E-03 + 235.26601078 0.81467057272E-03 + 38.206330645 -0.39057904293E-02 + 13.097031765 0.53245922343 +Sn S + 11.681492759 1.5435287275 + 5.9647604361 0.76421510041 +Sn S + 1.8891070740 1.0000000000 +Sn S + 0.88514080630 1.0000000000 +Sn S + 0.20500105152 1.0000000000 +Sn S + 0.76748551032E-01 1.0000000000 +Sn P + 221.55767496 0.31125177983E-03 + 21.084021433 0.31108097016E-01 + 8.7600138521 -0.27571560918 +Sn P + 2.5912909722 0.45912328666 + 1.3426801157 0.49682867217 + 0.67732735829 0.18962377821 +Sn P + 0.29418756752 1.0000000000 +Sn P + 0.11863762052 1.0000000000 +Sn P + 0.46215750632E-01 1.0000000000 +Sn D + 108.33210154 0.46561853277E-03 + 23.703936630 0.54063163067E-01 + 22.339843906 -0.58928768877E-01 + 4.0874834028 0.19588500896 + 1.9737354146 0.42301799185 + 0.90158257692 0.39252716176 +Sn D + 0.38237153649 1.0000000000 +Sn D + 0.12000000000 1.0000000000 +#BASIS SET: (10s,9p,8d) -> [6s,5p,3d] +Sb S + 1612.4199933 0.28540380783E-03 + 238.84452097 0.13393778746E-02 + 23.998118809 -0.49388154574E-01 + 15.193124213 0.43392227254 +Sb S + 11.736409733 0.92125519965 + 6.5259774794 0.79235280226 +Sb S + 2.0247451872 1.0000000000 +Sb S + 0.97113418587 1.0000000000 +Sb S + 0.24254333998 1.0000000000 +Sb S + 0.92206608177E-01 1.0000000000 +Sb P + 215.68393354 0.26051823221E-03 + 16.374479088 0.73728000195E-01 + 9.7216283345 -0.27230028128 +Sb P + 2.7982643154 0.46472692374 + 1.4711045033 0.50364242075 + 0.75165385301 0.18706666294 +Sb P + 0.33168699849 1.0000000000 +Sb P + 0.13931606366 1.0000000000 +Sb P + 0.56399307526E-01 1.0000000000 +Sb D + 115.90312253 0.53140915051E-03 + 30.474233720 0.59411139166E-02 + 18.228418239 -0.10563706947E-01 + 4.3291456646 0.20348177341 + 2.1294818496 0.42748378928 + 0.99682636692 0.38539560809 +Sb D + 0.43347239863 1.0000000000 +Sb D + 0.14000000000 1.0000000000 +#BASIS SET: (11s,9p,8d) -> [6s,5p,3d] +Te S + 6213.2001650 0.17392073280E-03 + 920.89640017 0.11933589842E-02 + 199.28042708 0.36256556777E-02 + 24.774233098 -0.59791033012E-01 + 14.838199169 0.95943203263 +Te S + 12.278761954 0.75942429936 + 6.3807845532 0.35331689542 +Te S + 2.2228405205 1.0000000000 +Te S + 1.0776043442 1.0000000000 +Te S + 0.28136649025 1.0000000000 +Te S + 0.10781573341 1.0000000000 +Te P + 204.29400852 0.40605406751E-03 + 18.208759358 0.60255451613E-01 + 9.9211024302 -0.27491671277 +Te P + 3.1441528685 0.43154849974 + 1.7220884031 0.55403079110 + 0.89098945714 0.24087311227 +Te P + 0.39804719568 1.0000000000 +Te P + 0.16538785242 1.0000000000 +Te P + 0.65082695586E-01 1.0000000000 +Te D + 121.51055249 0.63490629024E-03 + 32.968794396 0.61811936324E-02 + 19.249862451 -0.88929825218E-02 + 4.7198407254 0.20159884764 + 2.3428061416 0.42976049013 + 1.1135379412 0.38247126751 +Te D + 0.49200061510 1.0000000000 +Te D + 0.16000000000 1.0000000000 +#BASIS SET: (11s,10p,8d) -> [6s,5p,3d] +I S + 5899.5791533 0.24188269271E-03 + 898.54238765 0.15474041742E-02 + 200.37237912 0.42836684457E-02 + 31.418053840 -0.39417936275E-01 + 15.645987838 0.96086691992 +I S + 11.815741857 0.57815778954 + 6.4614458287 0.37374293124 +I S + 2.3838067579 1.0000000000 +I S + 1.1712089662 1.0000000000 +I S + 0.32115875757 1.0000000000 +I S + 0.12387919364 1.0000000000 +I P + 185.43362455 0.83127824000E-03 + 20.091408146 0.63991653000E-01 + 9.7577022390 -0.27791138000 +I P + 13.068307912 -0.49793790382E-01 + 3.5818714205 0.38212490511 + 2.0282441852 0.70447564804 + 1.0181492146 0.33781067803 +I P + 0.46673773115 1.0000000000 +I P + 0.19242597960 1.0000000000 +I P + 0.74508878495E-01 1.0000000000 +I D + 124.20341062 0.65671747209E-03 + 34.587311801 0.51648185674E-02 + 12.767328064 -0.19881371307E-01 + 4.7745100133 0.21386794109 + 2.4582209028 0.43405444707 + 1.1923708147 0.37850637882 +I D + 0.52883971906 1.0000000000 +I D + 0.17008164307 1.0000000000 +#BASIS SET: (11s,10p,8d) -> [6s,5p,3d] +Xe S + 6420.2481656 0.25092173886E-03 + 983.54530664 0.16251948178E-02 + 219.43881364 0.46037106451E-02 + 23.012587807 -0.14698707182 + 18.048324490 0.57524870348 +Xe S + 11.752550163 0.66038420156 + 6.2390917199 0.38470524721 +Xe S + 2.6257211320 1.0000000000 +Xe S + 1.2905042943 1.0000000000 +Xe S + 0.36204185060 1.0000000000 +Xe S + 0.14069888091 1.0000000000 +Xe P + 193.81432545 0.95394802497E-03 + 21.725228086 0.57393353332E-01 + 9.8891605641 -0.27974266640 +Xe P + 13.960683826 -0.50950157807E-01 + 4.0928947097 0.36669211800 + 2.2546815460 0.72619456861 + 1.1546596184 0.35555871740 +Xe P + 0.52321923128 1.0000000000 +Xe P + 0.21945569800 1.0000000000 +Xe P + 0.86158996836E-01 1.0000000000 +Xe D + 135.60300038 0.81873543290E-03 + 38.727062692 0.60897654151E-02 + 15.377328089 -0.92782985596E-02 + 5.2602537686 0.22890785589 + 2.6590627424 0.44434407051 + 1.2938205124 0.36029482992 +Xe D + 0.58050830139 1.0000000000 +Xe D + 0.18000000000 1.0000000000 +#BASIS SET: (7s,6p,3d) -> [5s,3p,3d] +Cs S + 5.8778113443 .12859994983 + 4.3631538286 -.34632569725 + 1.8048475155 .69930637051 +Cs S + .37485237136 1.0000000000 +Cs S + .16384858778 1.0000000000 +Cs S + .27230462048E-01 1.0000000000 +Cs S + .11991533212E-01 1.0000000000 +Cs P + 4.2751856154 .45723074174E-01 + 1.9656663360 -.25019961976 + .47689195212 .55660850066 + .21529749588 .58218553406 +Cs P + .91450850296E-01 1.0000000000 +Cs P + .17592078473E-01 1.0000000000 +Cs D + 0.27941471548 0.15040680034 +Cs D + 0.62419809739E-01 0.36150912942 +Cs D + 0.15987870156E-01 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +Ba S + 6.0000000000 -0.56587174838 + 4.9822082226 0.97514768535 +Ba S + 2.1451943914 1.0000000000 +Ba S + 0.41486174100 1.0000000000 +Ba S + 0.19214757016 1.0000000000 +Ba S + 0.48465890337E-01 1.0000000000 +Ba S + 0.20138298948E-01 1.0000000000 +Ba P + 5.5000000000 -0.44586312998 + 4.9017938336 0.67755479813 + 2.6142685062 -0.46010554954 + 0.47903394983 0.68749608021 +Ba P + 0.19415138747 1.0000000000 +Ba P + 0.34917622027E-01 1.0000000000 +Ba P + 0.16320065666E-01 1.0000000000 +Ba D + 0.96631500000 -0.90893800000 + 0.89382800000 0.94724000000 + 0.27319500000 0.32205700000 +Ba D + 0.10389100000 1.0000000000 +Ba D + 0.35578000000E-01 1.0000000000 +#BASIS SET: (7s,7p,5d) -> [6s,4p,3d] +La S + 5.0873990000 -0.44174952534 + 4.2709780000 0.85812466843 +La S + 2.1823656045 1.0000000000 +La S + 0.48966533785 1.0000000000 +La S + 0.23301675348 1.0000000000 +La S + 0.55719523051E-01 1.0000000000 +La S + 0.22854708808E-01 1.0000000000 +La P + 6.0000000000 -0.11397960924E-01 + 3.6808191615 0.14675038550 + 2.3265462081 -0.35581819167 + 0.64342629633 0.45834955229 +La P + 0.33584281962 1.0000000000 +La P + 0.16519051916 1.0000000000 +La P + 0.354E-01 1.0000000000 +La D + 1.2675288018 -0.17569274035 + 0.89395340284 0.25139922933 + 0.33095767339 0.44603267053 +La D + 0.13461377501 1.0000000000 +La D + 0.51441629839E-01 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Ce S + 66920.681013 0.53354568996E-05 + 7142.4189995 0.62906813794E-04 + 1149.2279001 0.40871341262E-03 + 626.04740004 0.80490572888E-04 + 137.28129971 0.35588954015E-02 +Ce S + 36.635533038 1.0000000000 +Ce S + 25.975592159 1.0000000000 +Ce S + 11.889999574 1.0000000000 +Ce S + 3.0252141613 1.0000000000 +Ce S + 1.5668772369 1.0000000000 +Ce S + 0.59326815387 1.0000000000 +Ce S + 0.26343106489 1.0000000000 +Ce S + 0.49133748072E-01 1.0000000000 +Ce S + 0.20685546487E-01 1.0000000000 +Ce P + 6.4426597317 -0.10809251998 + 3.7874569108 -0.23799974996 + 1.8328214809 -0.19753993006 +Ce P + 327.07561956 -0.33489743734E-03 + 109.94564007 -0.26261015536E-03 + 21.575915783 -0.70670945942E-01 + 13.204880001 0.24802797004 + 2.9004539974 -0.25830993994 +Ce P + 1.0537771288 1.0000000000 +Ce P + 0.52732910422 1.0000000000 +Ce P + 0.21315321772 1.0000000000 +Ce P + 0.34898392874E-01 1.0000000000 +Ce D + 351.43296951 0.15414562406E-03 + 111.98285958 0.72060746618E-03 + 35.871595375 0.60155762879E-02 + 13.727132278 -0.62660281656E-01 + 7.4300189900 0.18024001053 + 3.3622108638 0.43307483998 +Ce D + 1.4312365877 1.0000000000 +Ce D + 0.43709174268 1.0000000000 +Ce D + 0.12735487202 1.0000000000 +Ce F + 79.378991738 0.45766774117E-02 + 28.911396995 0.33441257011E-01 + 13.740248106 0.84318250193E-01 + 6.2266295633 0.21059890002 + 2.5207644234 0.32118186996 +Ce F + 0.94811920472 1.0000000000 +Ce F + 0.31387499838 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Pr S + 66920.681015 0.76369340941E-05 + 10906.625000 0.51569193963E-04 + 2635.4146996 0.24501879969E-03 + 713.90510061 0.87722413549E-03 + 140.01389967 0.41756172123E-02 +Pr S + 38.100154093 1.0000000000 +Pr S + 27.016551206 1.0000000000 +Pr S + 12.532871591 1.0000000000 +Pr S + 3.1667949543 1.0000000000 +Pr S + 1.6477546014 1.0000000000 +Pr S + 0.61574974082 1.0000000000 +Pr S + 0.27750298062 1.0000000000 +Pr S + 0.52191416356E-01 1.0000000000 +Pr S + 0.21039699571E-01 1.0000000000 +Pr P + 6.4259834173 -0.10833966987 + 4.0716446267 -0.24027339995 + 1.8766169292 -0.19717944014 +Pr P + 335.08596105 -0.39683096018E-03 + 109.62390003 -0.88479720880E-03 + 22.097167348 -0.70603385120E-01 + 13.617749969 0.24747714998 + 2.8337933994 -0.25776134002 +Pr P + 0.87659348545 1.0000000000 +Pr P + 0.43730332094 1.0000000000 +Pr P + 0.18792836188 1.0000000000 +Pr P + 0.35682474433E-01 1.0000000000 +Pr D + 354.29145885 0.19295285509E-03 + 107.35616142 0.98261801470E-03 + 36.668977420 0.78354085504E-02 + 14.289045043 -0.46781473828E-01 + 7.3106669747 0.20224393005 + 3.3824841621 0.43552238001 +Pr D + 1.4547830236 1.0000000000 +Pr D + 0.44101265474 1.0000000000 +Pr D + 0.12674153308 1.0000000000 +Pr F + 80.308931263 0.51084883571E-02 + 29.466393817 0.40588973634E-01 + 14.273415822 0.87182341259E-01 + 6.9386163869 0.20857918012 + 2.9117157313 0.33235294992 +Pr F + 1.1227836429 1.0000000000 +Pr F + 0.38494384331 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Nd S + 67945.589998 0.15299711665E-04 + 9404.4082999 0.12674409408E-03 + 2084.3176993 0.61221710105E-03 + 586.98950146 0.17739474060E-02 + 142.94059959 0.53914813391E-02 +Nd S + 39.693624133 1.0000000000 +Nd S + 28.133555003 1.0000000000 +Nd S + 13.073869856 1.0000000000 +Nd S + 3.3462733223 1.0000000000 +Nd S + 1.7240490407 1.0000000000 +Nd S + 0.64202940985 1.0000000000 +Nd S + 0.28282444878 1.0000000000 +Nd S + 0.51912354259E-01 1.0000000000 +Nd S + 0.21699999987E-01 1.0000000000 +Nd P + 6.6991804793 -0.10880817996 + 4.1313898195 -0.24075763993 + 1.9296521950 -0.19053217011 +Nd P + 337.91791098 -0.68684743279E-03 + 106.72630985 -0.15787010610E-02 + 22.902021939 -0.72541473805E-01 + 14.182626993 0.24738324005 + 2.9833820008 -0.25916927995 +Nd P + 0.98289917086 1.0000000000 +Nd P + 0.46725112090 1.0000000000 +Nd P + 0.19101301246 1.0000000000 +Nd P + 0.32216083150E-01 1.0000000000 +Nd D + 349.97103999 0.25325849637E-03 + 106.30916032 0.19954104062E-02 + 38.084790456 0.10264026870E-01 + 15.190266675 -0.31479363586E-01 + 7.3468424902 0.22394642000 + 3.7457186247 0.43695051001 +Nd D + 1.8206864375 1.0000000000 +Nd D + 0.80467431362 1.0000000000 +Nd D + 0.15580459753 1.0000000000 +Nd F + 77.665409193 0.63307674623E-02 + 29.584871085 0.43162867647E-01 + 14.306700869 0.98413837402E-01 + 6.7961131907 0.22166241017 + 2.8312623068 0.33558116987 +Nd F + 1.0716150265 1.0000000000 +Nd F + 0.35287431856 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Pm S + 69643.016176 0.28524459838E-04 + 10512.975999 0.21910586809E-03 + 2302.5577969 0.11389150806E-02 + 604.32326068 0.36892815305E-02 + 155.76229941 0.77625627052E-02 +Pm S + 43.173804972 1.0000000000 +Pm S + 27.981875362 1.0000000000 +Pm S + 13.759168425 1.0000000000 +Pm S + 3.4726211613 1.0000000000 +Pm S + 1.7876809716 1.0000000000 +Pm S + 0.66385932618 1.0000000000 +Pm S + 0.29432286562 1.0000000000 +Pm S + 0.53777377236E-01 1.0000000000 +Pm S + 0.22018456682E-01 1.0000000000 +Pm P + 6.8176925828 -0.10890188998 + 4.2360890656 -0.23718506004 + 1.8070700790 -0.19282191998 +Pm P + 339.76458492 -0.85533779048E-03 + 106.61582962 -0.22084780946E-02 + 23.794945082 -0.74383344179E-01 + 14.890097958 0.24496901994 + 3.1414930061 -0.26350303009 +Pm P + 0.83763790196 1.0000000000 +Pm P + 0.33437243501 1.0000000000 +Pm P + 0.96665953889E-01 1.0000000000 +Pm P + 0.29345374972E-01 1.0000000000 +Pm D + 340.78166324 0.40090731479E-03 + 103.67954340 0.26107865185E-02 + 37.212747099 0.14168064598E-01 + 16.602821939 -0.11024496723E-01 + 7.1740013083 0.24287043000 + 3.5481812680 0.43182902002 +Pm D + 1.6031227152 1.0000000000 +Pm D + 0.52788598860 1.0000000000 +Pm D + 0.15181013129 1.0000000000 +Pm F + 72.470874239 0.93295004544E-02 + 29.754673135 0.48048088325E-01 + 15.159459966 0.10434721027 + 7.3059158563 0.23374544012 + 3.1235836074 0.34134276989 +Pm F + 1.2296570326 1.0000000000 +Pm F + 0.42651965763 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Sm S + 70078.183999 0.97230218786E-04 + 10598.384001 0.73039917963E-03 + 2413.8659813 0.35241969483E-02 + 677.74958354 0.10873685440E-01 + 208.50729961 0.17823373512E-01 +Sm S + 39.361834556 1.0000000000 +Sm S + 28.000117581 1.0000000000 +Sm S + 14.359901230 1.0000000000 +Sm S + 3.6115081437 1.0000000000 +Sm S + 1.8452436656 1.0000000000 +Sm S + 0.68755398748 1.0000000000 +Sm S + 0.30004687876 1.0000000000 +Sm S + 0.53898522745E-01 1.0000000000 +Sm S + 0.22400000442E-01 1.0000000000 +Sm P + 7.1969927288 -0.10977635008 + 4.3944609073 -0.24311410007 + 1.8261131160 -0.18652601986 +Sm P + 365.65286301 -0.12196898550E-02 + 105.29773949 -0.35909003380E-02 + 24.339551161 -0.75731143696E-01 + 15.293513699 0.24472636999 + 3.2101959346 -0.25984893011 +Sm P + 0.84185848861 1.0000000000 +Sm P + 0.32255448005 1.0000000000 +Sm P + 0.87960642073E-01 1.0000000000 +Sm P + 0.27281849214E-01 1.0000000000 +Sm D + 388.42259953 0.43263033556E-03 + 117.35866087 0.34657844457E-02 + 41.345650947 0.16632857824E-01 + 20.624528720 0.59004198371E-02 + 7.3511283570 0.26020419031 + 3.8170409168 0.43198572998 +Sm D + 1.8416227437 1.0000000000 +Sm D + 0.78138452236 1.0000000000 +Sm D + 0.15236207050 1.0000000000 +Sm F + 74.435310286 0.10265396687E-01 + 29.270586194 0.58266710950E-01 + 14.541852327 0.11504953053 + 7.1263134832 0.24161326015 + 3.0279046743 0.34535019981 +Sm F + 1.1641116609 1.0000000000 +Sm F + 0.38851335321 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Eu S + 70059.419949 0.99197881972E-04 + 10776.234966 0.70975938746E-03 + 2482.4900699 0.33691158275E-02 + 704.07506082 0.10209902958E-01 + 216.79260142 0.16593060495E-01 +Eu S + 41.471766837 1.0000000000 +Eu S + 29.498972710 1.0000000000 +Eu S + 15.057310790 1.0000000000 +Eu S + 3.7727553910 1.0000000000 +Eu S + 1.9221051172 1.0000000000 +Eu S + 0.71313201845 1.0000000000 +Eu S + 0.30957297075 1.0000000000 +Eu S + 0.54890137237E-01 1.0000000000 +Eu S + 0.22706210302E-01 1.0000000000 +Eu P + 7.3890693878 -0.10983328004 + 4.5696085919 -0.24311507006 + 1.9405010919 -0.18613840990 +Eu P + 363.81825643 -0.18457241391E-02 + 105.32639881 -0.55154684182E-02 + 25.605685306 -0.75874760044E-01 + 15.746330058 0.24469517993 + 3.3155465132 -0.26310272012 +Eu P + 0.90025203113 1.0000000000 +Eu P + 0.34467925482 1.0000000000 +Eu P + 0.99026561981E-01 1.0000000000 +Eu P + 0.27117030486E-01 1.0000000000 +Eu D + 388.95843069 0.48491161287E-03 + 118.25438952 0.40594973114E-02 + 44.980829930 0.16014298481E-01 + 22.794111850 0.12393364502E-01 + 7.7117339945 0.27043836001 + 3.9280999668 0.44542158001 +Eu D + 1.9018719826 1.0000000000 +Eu D + 0.83079077308 1.0000000000 +Eu D + 0.15011757356 1.0000000000 +Eu F + 77.583757677 0.10553012459E-01 + 30.866596970 0.58875716023E-01 + 15.180664105 0.12662002048 + 7.2916025684 0.25335075021 + 3.1127394549 0.34800837980 +Eu F + 1.2059599667 1.0000000000 +Eu F + 0.40570730226 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Gd S + 70672.988842 0.13491222598E-03 + 10580.420123 0.10050373452E-02 + 2466.3122578 0.46044857317E-02 + 713.68236714 0.13578154286E-01 + 223.69591430 0.20914481676E-01 +Gd S + 42.882440855 1.0000000000 +Gd S + 30.594960649 1.0000000000 +Gd S + 15.796292588 1.0000000000 +Gd S + 3.9530122875 1.0000000000 +Gd S + 2.0083476883 1.0000000000 +Gd S + 0.74791439757 1.0000000000 +Gd S + 0.32543426236 1.0000000000 +Gd S + 0.58171880053E-01 1.0000000000 +Gd S + 0.23662469351E-01 1.0000000000 +Gd P + 8.2258167560 -0.11016579005 + 4.7846927151 -0.24309982006 + 2.0168765835 -0.18593105989 +Gd P + 366.75975373 -0.23557870017E-02 + 99.807077813 -0.74172969981E-02 + 25.498862418 -0.75604159993E-01 + 15.824827186 0.24452015993 + 3.4693745369 -0.26401503013 +Gd P + 0.97079278533 1.0000000000 +Gd P + 0.37486899889 1.0000000000 +Gd P + 0.10441243843 1.0000000000 +Gd P + 0.28325755449E-01 1.0000000000 +Gd D + 405.72356198 0.58721238134E-03 + 123.05344944 0.51412189041E-02 + 46.085118127 0.21448973302E-01 + 20.104383231 0.29566788500E-01 + 7.8258997682 0.28823956979 + 3.9400714322 0.44970385020 +Gd D + 1.8215864237 1.0000000000 +Gd D + 0.59087478853 1.0000000000 +Gd D + 0.16712976332 1.0000000000 +Gd F + 83.081389310 0.10738945322E-01 + 32.747387574 0.62668424876E-01 + 16.030306565 0.13767548062 + 7.5799787884 0.27070610989 + 3.2777593125 0.34421737998 +Gd F + 1.3242580569 1.0000000000 +Gd F + 0.46934193279 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Tb S + 72673.311488 0.14568217710E-03 + 10989.650477 0.11000820502E-02 + 2521.0983866 0.50318124577E-02 + 728.09478097 0.14804769621E-01 + 226.99792207 0.22006765193E-01 +Tb S + 45.989671787 1.0000000000 +Tb S + 30.473312203 1.0000000000 +Tb S + 15.779661091 1.0000000000 +Tb S + 4.0279316031 1.0000000000 +Tb S + 2.0672798743 1.0000000000 +Tb S + 0.74668603706 1.0000000000 +Tb S + 0.32664475911 1.0000000000 +Tb S + 0.56909503951E-01 1.0000000000 +Tb S + 0.23027800906E-01 1.0000000000 +Tb P + 8.9783667840 -0.11200751000 + 5.0058387883 -0.24216563999 + 2.0767556864 -0.18561540979 +Tb P + 357.14642927 -0.30681911840E-02 + 94.399796698 -0.93026341423E-02 + 26.370815933 -0.75877274532E-01 + 16.578452270 0.24450742997 + 3.7299580637 -0.26425700009 +Tb P + 1.0220961420 1.0000000000 +Tb P + 0.38451203840 1.0000000000 +Tb P + 0.93403626126E-01 1.0000000000 +Tb P + 0.29116323886E-01 1.0000000000 +Tb D + 410.38724477 0.76762885507E-03 + 124.50624931 0.66619108693E-02 + 46.060723795 0.27967960903E-01 + 19.254887385 0.50348234108E-01 + 7.7611676900 0.30159477014 + 3.8319967727 0.44821338012 +Tb D + 1.7333839594 1.0000000000 +Tb D + 0.55146364930 1.0000000000 +Tb D + 0.15354959261 1.0000000000 +Tb F + 89.372383646 0.10547996985E-01 + 34.757223207 0.65920614107E-01 + 16.680730120 0.14943112296 + 7.8085811596 0.28130484996 + 3.3636964760 0.35013101004 +Tb F + 1.3483161215 1.0000000000 +Tb F + 0.47311576499 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Dy S + 78529.948072 0.13813867260E-03 + 11854.699114 0.10361396066E-02 + 2717.9950256 0.48454778423E-02 + 778.14268262 0.14383726252E-01 + 242.08688500 0.21605187258E-01 +Dy S + 48.350673998 1.0000000000 +Dy S + 31.843930831 1.0000000000 +Dy S + 16.873742242 1.0000000000 +Dy S + 4.2046140095 1.0000000000 +Dy S + 2.1291156307 1.0000000000 +Dy S + 0.78388753844 1.0000000000 +Dy S + 0.34245228534 1.0000000000 +Dy S + 0.59190583219E-01 1.0000000000 +Dy S + 0.23700815387E-01 1.0000000000 +Dy P + 11.010202433 -0.11784210992 + 5.4423045780 -0.24425209995 + 2.0660769990 -0.17827309973 +Dy P + 376.96796859 -0.37870755201E-02 + 98.858655817 -0.11877107583E-01 + 26.884229461 -0.71362700005E-01 + 16.404088678 0.24138094015 + 3.8008754878 -0.26876671005 +Dy P + 1.1129094543 1.0000000000 +Dy P + 0.42234512660 1.0000000000 +Dy P + 0.12007617075 1.0000000000 +Dy P + 0.32387494996E-01 1.0000000000 +Dy D + 408.90774405 0.97993647933E-03 + 125.19030341 0.73347503213E-02 + 46.688028092 0.32878974607E-01 + 18.759769159 0.63400352120E-01 + 7.7821827368 0.31045745027 + 3.7424993815 0.44334918007 +Dy D + 1.6344044471 1.0000000000 +Dy D + 0.48583613489 1.0000000000 +Dy D + 0.13345802106 1.0000000000 +Dy F + 86.149632622 0.13278377228E-01 + 34.717048147 0.71385053945E-01 + 16.899122478 0.15811715085 + 7.9036466066 0.28912595001 + 3.4136465041 0.34964378005 +Dy F + 1.3694068892 1.0000000000 +Dy F + 0.47978951260 1.0000000000 +#BASIS SET: (14s,12p,9d,7f) -> [10s,6p,4d,3f] +Ho S + 86373.971970 0.79015833237E-04 + 13014.199991 0.59044153582E-03 + 2974.2416816 0.28044165532E-02 + 841.50102397 0.83654110434E-02 + 258.12229953 0.13417454822E-01 +Ho S + 49.797436241 1.0000000000 +Ho S + 35.619129432 1.0000000000 +Ho S + 18.132831603 1.0000000000 +Ho S + 4.4388465321 1.0000000000 +Ho S + 2.2178997015 1.0000000000 +Ho S + 0.82910712504 1.0000000000 +Ho S + 0.35754269507 1.0000000000 +Ho S + 0.60448304436E-01 1.0000000000 +Ho S + 0.24325813546E-01 1.0000000000 +Ho P + 11.888029769 -0.12903641994 + 5.8162113192 -0.22873476010 + 2.1380311989 -0.17723865993 +Ho P + 375.06118609 -0.46796071569E-02 + 99.913165016 -0.14195747920E-01 + 27.864912243 -0.67656444679E-01 + 16.549344888 0.23909121016 + 3.9370381918 -0.28419176015 +Ho P + 1.5218672655 1.0000000000 +Ho P + 0.62990396448 1.0000000000 +Ho P + 0.24707353259 1.0000000000 +Ho P + 0.38623978525E-01 1.0000000000 +Ho D + 454.17722117 0.10110825311E-02 + 138.09620072 0.83338313893E-02 + 52.230007807 0.35618173184E-01 + 21.837837917 0.76820126208E-01 + 8.5371238221 0.29226370021 + 4.1763491634 0.45716800011 +Ho D + 1.8539028382 1.0000000000 +Ho D + 0.55365841853 1.0000000000 +Ho D + 0.15020740951 1.0000000000 +Ho F + 108.24992900 0.85764844126E-02 + 40.685432927 0.62987987351E-01 + 18.662280664 0.16365688122 + 8.3486301092 0.29582468954 + 3.5665363921 0.34369415009 +Ho F + 1.4413881005 1.0000000000 +Ho F + 0.50707136518 1.0000000000 +#BASIS SET: (14s,13p,9d,7f) -> [10s,7p,4d,3f] +Er S + 89905.087967 0.62781657270E-04 + 13532.874009 0.47657103982E-03 + 3087.3041851 0.22605413622E-02 + 870.91988365 0.67086319856E-02 + 263.42619956 0.10879330861E-01 +Er S + 52.500713895 1.0000000000 +Er S + 37.581382089 1.0000000000 +Er S + 18.912971679 1.0000000000 +Er S + 4.6239214498 1.0000000000 +Er S + 2.3041930973 1.0000000000 +Er S + 0.85863412999 1.0000000000 +Er S + 0.37110262826 1.0000000000 +Er S + 0.61662491480E-01 1.0000000000 +Er S + 0.24584445323E-01 1.0000000000 +Er P + 12.016230353 -0.14605900029 + 6.0054176475 -0.21361596969 + 2.4556283406 -0.17724687980 +Er P + 414.60237000 -0.48621713352E-02 + 108.84329626 -0.15954630848E-01 + 31.617029575 -0.56262592664E-01 + 16.756354088 0.23405978991 + 4.3246811920 -0.30821373958 +Er P + 1.6586351400 1.0000000000 +Er P + 0.68003410285 1.0000000000 +Er P + 0.27167236103 1.0000000000 +Er P + 0.68570272858E-01 1.0000000000 +Er P + 0.26118405217E-01 1.0000000000 +Er D + 442.45728590 0.14478671600E-02 + 134.20246886 0.11547711137E-01 + 51.740820342 0.46847287330E-01 + 21.674727910 0.10408299926 + 8.6565948052 0.28843400029 + 4.2019652925 0.44983300012 +Er D + 1.8425605547 1.0000000000 +Er D + 0.53932759071 1.0000000000 +Er D + 0.14463366682 1.0000000000 +Er F + 97.460421254 0.11457647551E-01 + 37.497554672 0.72156098423E-01 + 18.142214451 0.16596525079 + 8.6138851625 0.29062700003 + 3.7452822405 0.35241091001 +Er F + 1.4954025305 1.0000000000 +Er F + 0.52001167737 1.0000000000 +#BASIS SET: (14s,13p,9d,7f) -> [10s,7p,4d,3f] +Tm S + 91965.759228 0.55384355173E-04 + 13821.594353 0.42774408339E-03 + 3143.7521729 0.20204350489E-02 + 882.60127815 0.59394911934E-02 + 261.84789278 0.96767227159E-02 +Tm S + 55.446250820 1.0000000000 +Tm S + 39.701306530 1.0000000000 +Tm S + 19.614500411 1.0000000000 +Tm S + 4.8055266289 1.0000000000 +Tm S + 2.3958621920 1.0000000000 +Tm S + 0.88600032866 1.0000000000 +Tm S + 0.38296645746 1.0000000000 +Tm S + 0.63324394276E-01 1.0000000000 +Tm S + 0.24839453223E-01 1.0000000000 +Tm P + 11.997380080 -0.15260477351 + 9.6939488611 -0.20494535360 + 2.0511563109 -0.19277187880 +Tm P + 447.74034769 -0.56082759494E-02 + 126.61598061 -0.15740707454E-01 + 42.846030212 -0.35693239643E-01 + 14.620143654 0.23707232643 + 5.3826925329 -0.30606571373 +Tm P + 3.5246020273 1.0000000000 +Tm P + 1.0748212748 1.0000000000 +Tm P + 0.39017415764 1.0000000000 +Tm P + 0.86765807946E-01 1.0000000000 +Tm P + 0.28346699677E-01 1.0000000000 +Tm D + 463.65232204 0.15381961326E-02 + 140.85622654 0.12431266815E-01 + 53.717359731 0.51098329495E-01 + 22.468683724 0.11279245570 + 8.9380983395 0.29452098133 + 4.3437773168 0.44667107086 +Tm D + 1.9183720211 1.0000000000 +Tm D + 0.54418575030 1.0000000000 +Tm D + 0.14117024772 1.0000000000 +Tm F + 96.827799324 0.12757814367E-01 + 40.949653187 0.63002895084E-01 + 19.695397309 0.17586841617 + 8.7315556943 0.30967510651 + 3.6689468471 0.35085352628 +Tm F + 1.4459429550 1.0000000000 +Tm F + 0.50245034801 1.0000000000 +#BASIS SET: (14s,13p,9d,7f) -> [10s,7p,4d,3f] +Yb S + 91989.726027 0.52187005546E-04 + 13799.296585 0.36758170034E-03 + 3096.0050039 0.18368404898E-02 + 869.11012492 0.50840290105E-02 + 250.89341319 0.88606065090E-02 +Yb S + 58.413769586 1.0000000000 +Yb S + 41.782846557 1.0000000000 +Yb S + 20.259771605 1.0000000000 +Yb S + 4.9937685493 1.0000000000 +Yb S + 2.4825729800 1.0000000000 +Yb S + 0.91759459846 1.0000000000 +Yb S + 0.38551515024 1.0000000000 +Yb S + 0.61370083338E-01 1.0000000000 +Yb S + 0.24997099686E-01 1.0000000000 +Yb P + 8.3561524307 -0.17001415508 + 7.2255442217 -0.20297754820 + 1.9208084525 -0.19289041127 +Yb P + 416.86700956 -0.16268481342E-01 + 96.481417683 -0.58162218014E-01 + 40.013959677 -0.42501610663E-01 + 15.610360735 0.23912170549 + 6.0887652359 -0.30582286695 +Yb P + 3.7770764517 1.0000000000 +Yb P + 1.0545931624 1.0000000000 +Yb P + 0.37562761990 1.0000000000 +Yb P + 0.79149270799E-01 1.0000000000 +Yb P + 0.25355670803E-01 1.0000000000 +Yb D + 388.96482736 0.25515071675E-02 + 137.49130274 0.14528609874E-01 + 55.792345891 0.60991557322E-01 + 22.571827044 0.14412482464 + 9.0035643474 0.28721178661 + 4.2976890355 0.44545416256 +Yb D + 1.8355580546 1.0000000000 +Yb D + 0.51822929528 1.0000000000 +Yb D + 0.15172122662 1.0000000000 +Yb F + 106.01035185 0.99659427222E-02 + 39.247515245 0.73022899562E-01 + 17.204384375 0.19721745080 + 7.3139367742 0.30638718734 + 2.9896508329 0.30385067097 +Yb F + 1.1471116131 1.0000000000 +Yb F + 0.38042267771 1.0000000000 +#BASIS SET: (14s,13p,9d,7f) -> [10s,7p,4d,3f] +Lu S + 95170.170993 0.22048071918E-04 + 15488.459998 0.14580380945E-03 + 3776.2465986 0.65203151917E-03 + 1079.0522042 0.20386734814E-02 + 268.95400890 0.51271478497E-02 +Lu S + 63.480150654 1.0000000000 +Lu S + 45.178236733 1.0000000000 +Lu S + 21.463101062 1.0000000000 +Lu S + 5.3501284738 1.0000000000 +Lu S + 2.6784324209 1.0000000000 +Lu S + 1.0286996374 1.0000000000 +Lu S + 0.44065582250 1.0000000000 +Lu S + 0.79102478336E-01 1.0000000000 +Lu S + 0.31295760125E-01 1.0000000000 +Lu P + 12.304490544 -0.15335298012 + 11.051197278 -0.20411242014 + 2.0069549241 -0.19274218978 +Lu P + 489.41244804 -0.59172755508E-02 + 133.95373952 -0.17374475216E-01 + 45.499231322 -0.35436272607E-01 + 15.561271894 0.23702673982 + 5.8487824789 -0.30715978024 +Lu P + 3.7750599965 1.0000000000 +Lu P + 1.1351251245 1.0000000000 +Lu P + 0.40414348915 1.0000000000 +Lu P + 0.81876438258E-01 1.0000000000 +Lu P + 0.29091071778E-01 1.0000000000 +Lu D + 487.98257108 0.22003768687E-02 + 146.93406718 0.17961502146E-01 + 55.761579916 0.74133589068E-01 + 22.898741759 0.16158924962 + 9.1045787832 0.30816877026 + 4.1457846324 0.44860151987 +Lu D + 1.7383363795 1.0000000000 +Lu D + 0.47338644306 1.0000000000 +Lu D + 0.12126581102 1.0000000000 +Lu F + 110.27466442 0.10473142686E-01 + 41.223249497 0.75005497458E-01 + 17.728967182 0.20262004978 + 7.4262392641 0.30601327947 + 3.0434594520 0.29349093032 +Lu F + 1.1752462623 1.0000000000 +Lu F + 0.38920482897 1.0000000000 +#BASIS SET: (9s,7p,6d) -> [6s,5p,3d] +Hf S + 24.000000000 0.22105582070 + 16.000000000 -3.5812539434 + 14.400000000 4.2538249256 + 10.304504667 -0.69586365081 +Hf S + 3.7930173975 1.0000000000 +Hf S + 1.0189877143 1.0000000000 +Hf S + 0.45985511458 1.0000000000 +Hf S + 0.92752376673E-01 1.0000000000 +Hf S + 0.35718747396E-01 1.0000000000 +Hf P + 22.353629203 -0.74529620838E-02 + 8.7403508095 0.15635970402 + 4.8501567161 -0.44869151461 +Hf P + 1.2573944258 1.0000000000 +Hf P + 0.61115481502 1.0000000000 +Hf P + 0.26740341018 1.0000000000 +Hf P + 0.65000000000E-01 1.0000000000 +Hf D + 8.0559644562 0.96734715928E-02 + 4.3420511504 -0.54567079465E-01 + 1.1836909211 0.19687724953 + 0.51336795676 0.40004510632 +Hf D + 0.20546727725 1.0000000000 +Hf D + 0.73669893882E-01 1.0000000000 +#BASIS SET: (9s,7p,6d) -> [6s,5p,3d] +Ta S + 24.473650944 0.25035108815 + 18.721372549 -0.85456668089 + 11.500000000 3.5333106192 + 10.350000000 -2.7919577177 +Ta S + 3.7793658231 1.0000000000 +Ta S + 1.1184570488 1.0000000000 +Ta S + 0.50385424438 1.0000000000 +Ta S + 0.10340974710 1.0000000000 +Ta S + 0.39154754640E-01 1.0000000000 +Ta P + 18.270714541 -0.68710552225E-01 + 10.055220364 0.51362842334 + 5.0278760583 -1.4890697965 +Ta P + 1.2488904934 1.0000000000 +Ta P + 0.59456513937 1.0000000000 +Ta P + 0.26177351800 1.0000000000 +Ta P + 0.65000000000E-01 1.0000000000 +Ta D + 15.346965667 0.33754239693E-02 + 3.9738796278 -0.66125480059E-01 + 1.4528884813 0.17923632276 + 0.61042908544 0.44087337990 +Ta D + 0.23897314770 1.0000000000 +Ta D + 0.86779694938E-01 1.0000000000 +#BASIS SET: (8s,7p,6d) -> [6s,5p,3d] +W S + 30.000000000 0.33646094896 + 27.000000000 -0.47323259360 + 13.078045684 0.39654129081 +W S + 4.4866821998 1.0000000000 +W S + 1.0676733497 1.0000000000 +W S + 0.49550863083 1.0000000000 +W S + 0.11256119066 1.0000000000 +W S + 0.41497932182E-01 1.0000000000 +W P + 18.604377714 -0.19980897234E-01 + 11.534117568 0.94830355989E-01 + 5.1586217658 -0.28992519848 +W P + 1.3495269329 1.0000000000 +W P + 0.65032454901 1.0000000000 +W P + 0.28505684037 1.0000000000 +W P + 0.65000000000E-01 1.0000000000 +W D + 7.9566935938 0.19932954326E-01 + 4.9753774027 -0.80010753581E-01 + 1.3171445938 0.26394386420 + 0.57153508541 0.44246824709 +W D + 0.23942399163 1.0000000000 +W D + 0.91746167038E-01 1.0000000000 +#BASIS SET: (8s,7p,6d) -> [6s,5p,3d] +Re S + 30.000000000 0.32736959901 + 27.000000000 -0.46770504464 + 13.078045684 0.44300386653 +Re S + 4.7381866484 1.0000000000 +Re S + 1.0979652393 1.0000000000 +Re S + 0.50783195067 1.0000000000 +Re S + 0.12110370400 1.0000000000 +Re S + 0.43982739576E-01 1.0000000000 +Re P + 18.000000000 -0.26125487417E-01 + 12.318606250 0.98014768659E-01 + 5.3719234505 -0.30094548401 +Re P + 1.3583884199 1.0000000000 +Re P + 0.64649515864 1.0000000000 +Re P + 0.28522146104 1.0000000000 +Re P + 0.70000000000E-01 1.0000000000 +Re D + 8.2382690889 0.23870789207E-01 + 5.5663143610 -0.75864095756E-01 + 1.3871105497 0.27418289344 + 0.62324027854 0.44465089921 +Re D + 0.26584392576 1.0000000000 +Re D + 0.10334100901 1.0000000000 +#BASIS SET: (8s,7p,6d) -> [6s,5p,3d] +Os S + 30.000000000 0.33141866297 + 27.000000000 -0.48200100744 + 13.524730005 0.46488084495 +Os S + 4.9499564865 1.0000000000 +Os S + 1.1513700273 1.0000000000 +Os S + 0.53139802369 1.0000000000 +Os S + 0.13011178043 1.0000000000 +Os S + 0.46817470581E-01 1.0000000000 +Os P + 18.505166000 0.26098871187E-01 + 12.784506964 -0.10138659502 + 5.5458290420 0.33424024154 +Os P + 1.4290955836 1.0000000000 +Os P + 0.67620099294 1.0000000000 +Os P + 0.29078367898 1.0000000000 +Os P + 0.52000000000E-01 1.0000000000 +Os D + 8.2945059487 0.76753750464E-01 + 6.3060397430 -0.17425532033 + 1.4890109110 0.55170115614 + 0.67315390607 0.88656469017 +Os D + 0.28539893892 1.0000000000 +Os D + 0.11021318859 1.0000000000 +#BASIS SET: (8s,7p,6d) -> [6s,5p,3d] +Ir S + 30.000000000 0.31200447363 + 27.000000000 -0.46456771410 + 13.961973911 0.46858576256 +Ir S + 5.1540551357 1.0000000000 +Ir S + 1.2159100117 1.0000000000 +Ir S + 0.56020154365 1.0000000000 +Ir S + 0.13865602591 1.0000000000 +Ir S + 0.49486178090E-01 1.0000000000 +Ir P + 30.895152000 -0.61444524648E-02 + 11.397688000 0.16084036063 + 5.8657638761 -0.61059993342 +Ir P + 1.5022395985 1.0000000000 +Ir P + 0.71375872878 1.0000000000 +Ir P + 0.30778942275 1.0000000000 +Ir P + 0.56000000000E-01 1.0000000000 +Ir D + 10.091474036 0.15157882873E-01 + 6.2257771610 -0.64560142244E-01 + 1.5808379663 0.29126033930 + 0.71827834905 0.44274933861 +Ir D + 0.30863178248 1.0000000000 +Ir D + 0.11970185848 1.0000000000 +#BASIS SET: (8s,7p,6d) -> [6s,5p,3d] +Pt S + 30.000000000 0.27425994299 + 27.000000000 -0.42037214898 + 14.408318564 0.44313561549 +Pt S + 5.3630116599 1.0000000000 +Pt S + 1.2905323095 1.0000000000 +Pt S + 0.58662989948 1.0000000000 +Pt S + 0.13790102055 1.0000000000 +Pt S + 0.49321911358E-01 1.0000000000 +Pt P + 24.973417000 -0.34341197521E-02 + 12.162265685 0.49482463995E-01 + 6.1161212339 -0.18543134640 +Pt P + 1.5737435708 1.0000000000 +Pt P + 0.74365838375 1.0000000000 +Pt P + 0.31942317854 1.0000000000 +Pt P + 0.57000000000E-01 1.0000000000 +Pt D + 10.178295702 0.17335728527E-01 + 6.6286436520 -0.63950014994E-01 + 1.6570410639 0.30095098211 + 0.73943569960 0.44582511233 +Pt D + 0.30537179836 1.0000000000 +Pt D + 0.11345495014 1.0000000000 +#BASIS SET: (8s,7p,6d) -> [6s,5p,3d] +Au S + 30.000000000 0.20199617249 + 27.000000000 -0.32928957373 + 14.746824331 0.40585528600 +Au S + 5.6091587912 1.0000000000 +Au S + 1.3643634132 1.0000000000 +Au S + 0.61656895887 1.0000000000 +Au S + 0.13995954313 1.0000000000 +Au S + 0.49334580278E-01 1.0000000000 +Au P + 24.708233346 -0.61870876857E-02 + 12.351765722 0.86828980159E-01 + 6.4227368205 -0.30464846393 +Au P + 1.6582165111 1.0000000000 +Au P + 0.78113181540 1.0000000000 +Au P + 0.33105069878 1.0000000000 +Au P + 0.45000000000E-01 1.0000000000 +Au D + 10.620604032 0.20561850202E-01 + 7.0985987156 -0.69876065811E-01 + 1.7746496789 0.30533062224 + 0.79960541055 0.44810704955 +Au D + 0.33293576596 1.0000000000 +Au D + 0.12447224161 1.0000000000 +#BASIS SET: (8s,8p,6d) -> [6s,5p,3d] +Hg S + 48.013786990 0.58008164912E-02 + 21.239875095 -0.17328165235 + 15.876100879 0.36416685034 +Hg S + 5.5180531820 1.0000000000 +Hg S + 1.5099145479 1.0000000000 +Hg S + 0.70683482159 1.0000000000 +Hg S + 0.16266265576 1.0000000000 +Hg S + 0.56960589112E-01 1.0000000000 +Hg P + 17.500000000 -0.86457187331E-01 + 15.252594855 0.15327318234 + 6.4404715169 -0.30274955249 + 1.8180159920 0.54361285026 +Hg P + 0.90067981801 1.0000000000 +Hg P + 0.41304540122 1.0000000000 +Hg P + 0.11845702655 1.0000000000 +Hg P + 0.36087619349E-01 1.0000000000 +Hg D + 10.028197701 0.39922353165E-01 + 7.5920661493 -0.94774230522E-01 + 1.9144256118 0.31164157463 + 0.88641552102 0.45567078406 +Hg D + 0.38154235320 1.0000000000 +Hg D + 0.14880740086 1.0000000000 +#BASIS SET: (10s,9p,8d) -> [6s,5p,3d] +Tl S + 729.65038145 0.13672829828E-03 + 46.665548707 0.60443439951E-02 + 20.970448726 -0.20022066697 + 14.149588677 0.40801678488 +Tl S + 20.730134285 -0.71861135918E-01 + 6.1527631309 0.98057508445 +Tl S + 1.5757324480 1.0000000000 +Tl S + 0.74980169458 1.0000000000 +Tl S + 0.19536816194 1.0000000000 +Tl S + 0.70878767298E-01 1.0000000000 +Tl P + 15.383852616 0.61717949180 + 14.814929544 -0.72859235151 + 6.7261253658 0.40438195364 +Tl P + 1.9626182149 0.43157661160 + 1.0331857851 0.39230403853 + 0.53837445996 0.14007406820 +Tl P + 0.24446611676 1.0000000000 +Tl P + 0.90785377260E-01 1.0000000000 +Tl P + 0.33401321498E-01 1.0000000000 +Tl D + 57.606819928 0.16054811114E-03 + 9.7368866667 0.24456562496E-01 + 6.9256201679 -0.69914775031E-01 + 2.1396230731 0.19496269490 + 1.0836187110 0.29731629705 + 0.52356298209 0.23728708102 +Tl D + 0.23842309375 1.0000000000 +Tl D + 0.95000000000E-01 1.0000000000 +#BASIS SET: (10s,9p,8d) -> [6s,5p,3d] +Pb S + 591.61124370 0.22126521076E-03 + 46.757232559 0.56961959130E-02 + 20.746462696 -0.21374063831 + 14.610796419 0.40502620616 +Pb S + 20.222637612 -0.83541883299E-01 + 6.4767324865 0.97910892388 +Pb S + 1.6600600927 1.0000000000 +Pb S + 0.80431655001 1.0000000000 +Pb S + 0.22627039020 1.0000000000 +Pb S + 0.84014530665E-01 1.0000000000 +Pb P + 15.189102118 0.61952303583 + 14.693144415 -0.72498497086 + 6.8705890048 0.37680007984 +Pb P + 2.2021426123 0.40196284806 + 1.2209125119 0.46058131862 + 0.63367559815 0.19367655397 +Pb P + 0.28202837058 1.0000000000 +Pb P + 0.11333375666 1.0000000000 +Pb P + 0.43948707430E-01 1.0000000000 +Pb D + 61.315369628 0.33870800787E-03 + 12.372195840 0.13788683942E-01 + 6.9254944983 -0.75979608103E-01 + 2.3319539939 0.28113784298 + 1.2108730003 0.44474512269 + 0.60090478506 0.35326874351 +Pb D + 0.28135869813 1.0000000000 +Pb D + 0.11500000000 1.0000000000 +#BASIS SET: (10s,9p,8d) -> [6s,5p,3d] +Bi S + 716.41435310 0.31254307133E-03 + 83.806059047 0.17624768946E-02 + 21.116962853 -0.21910983437 + 15.491448187 0.40411224931 +Bi S + 23.239855029 -0.68255758685E-01 + 6.6474255000 0.97888046471 +Bi S + 1.7617744005 1.0000000000 +Bi S + 0.87252866000 1.0000000000 +Bi S + 0.25618895997 1.0000000000 +Bi S + 0.97073913006E-01 1.0000000000 +Bi P + 15.249644669 0.74560356000 + 14.846176053 -0.85578637338 + 7.0636826784 0.40149159592 +Bi P + 2.5881255616 0.35542729633 + 1.5020208499 0.63976991890 + 0.76732724388 0.32332773839 +Bi P + 0.32797648982 1.0000000000 +Bi P + 0.13820335991 1.0000000000 +Bi P + 0.55137330969E-01 1.0000000000 +Bi D + 66.404481948 0.38102878348E-03 + 13.858426961 0.10746152442E-01 + 7.0654519000 -0.71947646845E-01 + 2.5252144035 0.26195974989 + 1.3419585000 0.42594750000 + 0.68340941000 0.33680325627 +Bi D + 0.32934755420 1.0000000000 +Bi D + 0.14000000000 1.0000000000 +#BASIS SET: (11s,10p,8d) -> [6s,5p,3d] +Po S + 6744.8211765 0.76891556363E-04 + 744.41892532 0.71284827354E-03 + 131.04029309 0.22057583958E-02 + 19.662021030 -0.64364713744 + 16.623025609 0.91997150546 +Po S + 23.094002965 -0.70404410177E-01 + 6.9707398381 0.97886540086 +Po S + 1.8497377593 1.0000000000 +Po S + 0.93082999263 1.0000000000 +Po S + 0.28673026462 1.0000000000 +Po S + 0.10979212169 1.0000000000 +Po P + 253.99024497 0.83876362116E-04 + 9.8712718748 0.24572710458 + 7.4489893496 -0.44297763661 +Po P + 8.9027395407 -0.13798250445 + 5.7414667465 0.26304005326 + 1.9896329823 0.66225846161 + 0.94703210822 0.39547051892 +Po P + 0.37071136280 1.0000000000 +Po P + 0.15554706086 1.0000000000 +Po P + 0.61173720818E-01 1.0000000000 +Po D + 67.943077046 0.48919125336E-03 + 14.914219894 0.10157120776E-01 + 7.2973948305 -0.69943263066E-01 + 2.6826784400 0.26244730680 + 1.4374143009 0.42702361494 + 0.73903797417 0.32502435477 +Po D + 0.35838153281 1.0000000000 +Po D + 0.15000000000 1.0000000000 +#BASIS SET: (11s,10p,8d) -> [6s,5p,3d] +At S + 3635.9809356 0.12571463494E-03 + 537.64129823 0.75950883820E-03 + 91.600030756 0.25790982348E-02 + 20.200005804 -0.54772187699 + 16.893873824 0.78417507786 +At S + 18.177216938 -0.13023627002 + 7.2317852082 0.96473566747 +At S + 1.9496199739 1.0000000000 +At S + 0.99226695236 1.0000000000 +At S + 0.31957178881 1.0000000000 +At S + 0.12342539809 1.0000000000 +At P + 216.81518928 0.16975297090E-03 + 10.592298115 0.22683755793 + 7.4596585430 -0.47336848377 +At P + 8.9484156471 -0.15012953475 + 5.9694592464 0.27048141788 + 2.1099088209 0.63671217722 + 1.0236370373 0.38057472615 +At P + 0.42186356565 1.0000000000 +At P + 0.17757132268 1.0000000000 +At P + 0.69670886939E-01 1.0000000000 +At D + 70.619633393 0.59974022914E-03 + 16.212096478 0.93445952839E-02 + 7.3607401479 -0.70748413897E-01 + 2.9309052592 0.24037366077 + 1.6085414823 0.41841372624 + 0.84194162715 0.32832651044 +At D + 0.41335677957 1.0000000000 +At D + 0.17400000000 1.0000000000 +#BASIS SET: (11s,10p,8d) -> [6s,5p,3d] +Rn S + 5187.7442468 0.16097034848E-03 + 768.14491207 0.10508214789E-02 + 159.35182065 0.27375438093E-02 + 21.863432724 -0.55045904905 + 18.388689978 0.78321373922 +Rn S + 24.816226448 -0.82636797204E-01 + 7.2923301677 1.0926256000 +Rn S + 2.0850437166 1.0000000000 +Rn S + 1.0915245945 1.0000000000 +Rn S + 0.34915708428 1.0000000000 +Rn S + 0.13648422952 1.0000000000 +Rn P + 194.68918723 0.26265814046E-03 + 11.210013525 0.19952302621 + 7.5298316489 -0.45994479561 +Rn P + 9.0845000304 -0.23093917426 + 6.2631489717 0.39747614192 + 2.2545193734 0.83026693838 + 1.1180666918 0.51467013112 +Rn P + 0.47444492594 1.0000000000 +Rn P + 0.20172354616 1.0000000000 +Rn P + 0.79503144392E-01 1.0000000000 +Rn D + 75.302723665 0.73590238429E-03 + 17.965913830 0.89490827389E-02 + 7.3741298033 -0.76641663693E-01 + 3.2296258578 0.22975404602 + 1.7937840508 0.43991495311 + 0.94633319732 0.35259395198 +Rn D + 0.46860482223 1.0000000000 +Rn D + 0.20000000000 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Th S + 12059.385000 0.19500000000E-03 + 1804.8683000 0.15770000000E-02 + 343.63866000 0.59560000000E-02 +Th S + 93.697058000 1.0000000000 +Th S + 54.644946000 0.40305000000E-01 + 31.908148000 -0.21503300000 + 18.614193000 0.70648400000 +Th S + 9.3960940000 1.0000000000 +Th S + 2.5745050000 1.0000000000 +Th S + 1.3850100000 1.0000000000 +Th S + 0.55162600000 1.0000000000 +Th S + 0.25388900000 1.0000000000 +Th S + 0.55697000000E-01 1.0000000000 +Th S + 0.22896000000E-01 1.0000000000 +Th P + 2892.2961000 0.39000000000E-04 + 641.42990000 0.36200000000E-03 + 220.26686000 0.13380000000E-02 + 80.409296000 0.52570000000E-02 + 23.959810000 0.30580000000E-02 +Th P + 13.996280000 1.0000000000 +Th P + 8.1675990000 1.0000000000 +Th P + 3.5494310000 1.0000000000 +Th P + 1.7586970000 1.0000000000 +Th P + 0.64802600000 1.0000000000 +Th P + 0.28350800000 1.0000000000 +Th P + 0.99271000000E-01 1.0000000000 +Th P + 0.29845000000E-01 1.0000000000 +Th D + 448.43467000 -0.70000000000E-05 + 150.89626000 0.21900000000E-03 + 59.709161000 -0.11300000000E-03 + 17.028656000 0.28374000000E-01 + 9.9198280000 -0.12962600000 + 3.2812650000 0.45342000000 +Th D + 1.5927460000 1.0000000000 +Th D + 0.70419200000 1.0000000000 +Th D + 0.25479700000 1.0000000000 +Th D + 0.82776000000E-01 1.0000000000 +Th F + 84.570931000 0.15700000000E-03 + 24.472376000 0.17100000000E-02 + 11.261771000 -0.10290000000E-02 + 3.4474940000 0.16889100000 + 1.5391530000 0.34243900000 +Th F + 0.64686800000 1.0000000000 +Th F + 0.24847500000 1.0000000000 +Th F + 0.81247000000E-01 1.0000000000 +Th G + 0.32 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Pa S + 12047.376000 0.34500000000E-03 + 1811.6841000 0.27420000000E-02 + 347.70104000 0.10053000000E-01 +Pa S + 98.678010000 1.0000000000 +Pa S + 57.507376000 0.51528000000E-01 + 33.502601000 -0.23692400000 + 19.554451000 0.71904800000 +Pa S + 9.7164210000 1.0000000000 +Pa S + 2.6920960000 1.0000000000 +Pa S + 1.4538470000 1.0000000000 +Pa S + 0.57435200000 1.0000000000 +Pa S + 0.26346800000 1.0000000000 +Pa S + 0.56557000000E-01 1.0000000000 +Pa S + 0.23169000000E-01 1.0000000000 +Pa P + 2903.3676000 0.35000000000E-04 + 644.86356000 0.20500000000E-03 + 220.25896000 0.12510000000E-02 + 80.276401000 0.24570000000E-02 + 24.080211000 0.11190000000E-01 +Pa P + 14.077580000 1.0000000000 +Pa P + 8.2658460000 1.0000000000 +Pa P + 3.5948000000 1.0000000000 +Pa P + 1.7531110000 1.0000000000 +Pa P + 0.65776700000 1.0000000000 +Pa P + 0.28463900000 1.0000000000 +Pa P + 0.10054300000 1.0000000000 +Pa P + 0.30190000000E-01 1.0000000000 +Pa D + 448.14991000 0.26000000000E-04 + 154.46145000 0.22800000000E-03 + 60.925377000 0.90400000000E-03 + 17.032091000 0.25647000000E-01 + 10.018877000 -0.10575100000 + 3.4091930000 0.44743200000 +Pa D + 1.6702130000 1.0000000000 +Pa D + 0.74109500000 1.0000000000 +Pa D + 0.26139300000 1.0000000000 +Pa D + 0.82811000000E-01 1.0000000000 +Pa F + 87.991327000 0.22600000000E-03 + 28.340195000 0.23230000000E-02 + 12.440994000 0.45850000000E-02 + 3.9572960000 0.15696100000 + 1.8759440000 0.34497700000 +Pa F + 0.82758900000 1.0000000000 +Pa F + 0.33274800000 1.0000000000 +Pa F + 0.11468500000 1.0000000000 +Pa G + 0.35 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +U S + 12098.082000 0.10200000000E-03 + 1833.7573000 0.77100000000E-03 + 351.68632000 0.29690000000E-02 +U S + 104.31426000 1.0000000000 +U S + 60.905822000 0.49868000000E-01 + 35.515086000 -0.24531300000 + 20.891227000 0.72384700000 +U S + 10.184647000 1.0000000000 +U S + 2.8518510000 1.0000000000 +U S + 1.5316160000 1.0000000000 +U S + 0.61620300000 1.0000000000 +U S + 0.27949400000 1.0000000000 +U S + 0.57253000000E-01 1.0000000000 +U S + 0.23443000000E-01 1.0000000000 +U P + 2906.8451000 0.88000000000E-04 + 694.40053000 0.73200000000E-03 + 224.63479000 0.34140000000E-02 + 80.520526000 0.11099000000E-01 + 24.080211000 0.25216000000E-01 +U P + 14.077580000 1.0000000000 +U P + 8.2658460000 1.0000000000 +U P + 3.4236070000 1.0000000000 +U P + 1.7084170000 1.0000000000 +U P + 0.65504600000 1.0000000000 +U P + 0.28375500000 1.0000000000 +U P + 0.10181400000 1.0000000000 +U P + 0.30535000000E-01 1.0000000000 +U D + 449.01953000 0.50000000000E-04 + 156.35695000 0.32200000000E-03 + 60.242439000 0.17770000000E-02 + 17.772317000 0.25385000000E-01 + 10.454304000 -0.89378000000E-01 + 3.5834330000 0.44479900000 +U D + 1.7637240000 1.0000000000 +U D + 0.78403000000 1.0000000000 +U D + 0.27612700000 1.0000000000 +U D + 0.86980000000E-01 1.0000000000 +U F + 105.28793000 0.22800000000E-03 + 35.101181000 0.23080000000E-02 + 14.564138000 0.92530000000E-02 + 4.6518850000 0.13694900000 + 2.2559730000 0.33980100000 +U F + 1.0102740000 1.0000000000 +U F + 0.41168000000 1.0000000000 +U F + 0.14412000000 1.0000000000 +U G + 0.37 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Np S + 12608.712000 0.28300000000E-03 + 1860.7357000 0.21970000000E-02 + 362.90147000 0.77920000000E-02 +Np S + 109.20672000 1.0000000000 +Np S + 63.743426000 0.60657000000E-01 + 37.248864000 -0.25633800000 + 21.691753000 0.72825900000 +Np S + 10.535493000 1.0000000000 +Np S + 2.9743190000 1.0000000000 +Np S + 1.5975970000 1.0000000000 +Np S + 0.63585200000 1.0000000000 +Np S + 0.28812200000 1.0000000000 +Np S + 0.59098000000E-01 1.0000000000 +Np S + 0.24041000000E-01 1.0000000000 +Np P + 2910.4057000 0.74000000000E-04 + 702.69761000 0.57100000000E-03 + 225.07861000 0.28330000000E-02 + 81.076382000 0.78890000000E-02 + 25.481705000 0.16924000000E-01 +Np P + 14.989238000 1.0000000000 +Np P + 8.7634560000 1.0000000000 +Np P + 3.6275340000 1.0000000000 +Np P + 1.8062750000 1.0000000000 +Np P + 0.68532700000 1.0000000000 +Np P + 0.29394200000 1.0000000000 +Np P + 0.10308600000 1.0000000000 +Np P + 0.30880000000E-01 1.0000000000 +Np D + 466.32820000 0.53000000000E-04 + 160.02318000 0.37800000000E-03 + 60.915000000 0.19670000000E-02 + 18.400307000 0.26101000000E-01 + 10.823710000 -0.88883000000E-01 + 3.7149000000 0.45051000000 +Np D + 1.8343810000 1.0000000000 +Np D + 0.81788300000 1.0000000000 +Np D + 0.27161300000 1.0000000000 +Np D + 0.83595000000E-01 1.0000000000 +Np F + 110.53296000 0.25900000000E-03 + 36.928139000 0.26160000000E-02 + 15.155807000 0.11226000000E-01 + 4.9877490000 0.13556300000 + 2.4414710000 0.34322300000 +Np F + 1.1048580000 1.0000000000 +Np F + 0.45547000000 1.0000000000 +Np F + 0.16171900000 1.0000000000 +Np G + 0.39 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Pu S + 13367.523000 0.34000000000E-04 + 1955.3222000 0.22600000000E-03 + 387.23878000 0.10910000000E-02 +Pu S + 115.76112000 1.0000000000 +Pu S + 67.586308000 0.55099000000E-01 + 39.488194000 -0.26881800000 + 23.027889000 0.78246000000 +Pu S + 11.276554000 1.0000000000 +Pu S + 3.1057620000 1.0000000000 +Pu S + 1.6316460000 1.0000000000 +Pu S + 0.68190600000 1.0000000000 +Pu S + 0.30526200000 1.0000000000 +Pu S + 0.60905000000E-01 1.0000000000 +Pu S + 0.24680000000E-01 1.0000000000 +Pu P + 2964.6281000 0.12900000000E-03 + 704.39093000 0.10730000000E-02 + 226.84243000 0.49340000000E-02 + 81.963470000 0.14875000000E-01 + 25.481705000 0.29639000000E-01 +Pu P + 14.989238000 1.0000000000 +Pu P + 8.7634560000 1.0000000000 +Pu P + 3.6451710000 1.0000000000 +Pu P + 1.8204090000 1.0000000000 +Pu P + 0.69544600000 1.0000000000 +Pu P + 0.29728100000 1.0000000000 +Pu P + 0.10435700000 1.0000000000 +Pu P + 0.31225000000E-01 1.0000000000 +Pu D + 475.62238000 0.97000000000E-04 + 160.52010000 0.40300000000E-03 + 60.914515000 0.33400000000E-02 + 19.437268000 0.19265000000E-01 + 10.018597000 -0.82576000000E-01 + 4.0349700000 0.43531700000 +Pu D + 1.9648430000 1.0000000000 +Pu D + 0.86470100000 1.0000000000 +Pu D + 0.27555300000 1.0000000000 +Pu D + 0.83363000000E-01 1.0000000000 +Pu F + 108.32208000 0.38400000000E-03 + 36.600677000 0.37230000000E-02 + 14.938625000 0.16442000000E-01 + 5.3682640000 0.14011400000 + 2.6257520000 0.34926300000 +Pu F + 1.1974600000 1.0000000000 +Pu F + 0.49900100000 1.0000000000 +Pu F + 0.17971900000 1.0000000000 +Pu G + 0.41 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Am S + 14084.988000 0.51000000000E-04 + 2046.0599000 0.35200000000E-03 + 429.70829000 0.13290000000E-02 +Am S + 118.28524000 1.0000000000 +Am S + 68.960343000 0.48888000000E-01 + 40.386866000 -0.25837900000 + 23.535464000 0.79915900000 +Am S + 11.805489000 1.0000000000 +Am S + 3.2750700000 1.0000000000 +Am S + 1.7486870000 1.0000000000 +Am S + 0.71331500000 1.0000000000 +Am S + 0.31865900000 1.0000000000 +Am S + 0.62680000000E-01 1.0000000000 +Am S + 0.25300000000E-01 1.0000000000 +Am P + 3013.9867000 0.17100000000E-03 + 707.54946000 0.14420000000E-02 + 225.13844000 0.67050000000E-02 + 81.256811000 0.19212000000E-01 + 25.739095000 0.37645000000E-01 +Am P + 15.043486000 1.0000000000 +Am P + 8.7825570000 1.0000000000 +Am P + 3.8113000000 1.0000000000 +Am P + 1.8941590000 1.0000000000 +Am P + 0.72499600000 1.0000000000 +Am P + 0.30686500000 1.0000000000 +Am P + 0.10562900000 1.0000000000 +Am P + 0.31570000000E-01 1.0000000000 +Am D + 484.33877000 0.10300000000E-03 + 149.13646000 0.76200000000E-03 + 62.243132000 0.29510000000E-02 + 23.588652000 0.16120000000E-01 + 10.054488000 -0.72397000000E-01 + 4.2667540000 0.41617800000 +Am D + 2.1143870000 1.0000000000 +Am D + 0.93584700000 1.0000000000 +Am D + 0.27949400000 1.0000000000 +Am D + 0.83131000000E-01 1.0000000000 +Am F + 127.68365000 0.35000000000E-03 + 43.686551000 0.35110000000E-02 + 17.653749000 0.18352000000E-01 + 6.6009260000 0.10482400000 + 3.1971760000 0.33014300000 +Am F + 1.4594050000 1.0000000000 +Am F + 0.60765600000 1.0000000000 +Am F + 0.21789800000 1.0000000000 +Am G + 0.43 1.000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Cm S + 15875.781000 0.16900000000E-03 + 2422.7108000 0.14110000000E-02 + 430.47778000 0.53990000000E-02 +Cm S + 121.94355000 1.0000000000 +Cm S + 68.960343000 0.45967000000E-01 + 40.181533000 -0.25363300000 + 23.462894000 0.85065000000 +Cm S + 12.384239000 1.0000000000 +Cm S + 3.3535350000 1.0000000000 +Cm S + 1.7823970000 1.0000000000 +Cm S + 0.72226500000 1.0000000000 +Cm S + 0.32303800000 1.0000000000 +Cm S + 0.64179000000E-01 1.0000000000 +Cm S + 0.25751000000E-01 1.0000000000 +Cm P + 2986.9197000 0.21400000000E-03 + 707.82858000 0.17630000000E-02 + 227.27953000 0.80390000000E-02 + 82.459052000 0.22429000000E-01 + 26.099198000 0.44518000000E-01 +Cm P + 15.272575000 1.0000000000 +Cm P + 8.9208950000 1.0000000000 +Cm P + 3.8895310000 1.0000000000 +Cm P + 1.9259890000 1.0000000000 +Cm P + 0.73736600000 1.0000000000 +Cm P + 0.31085200000 1.0000000000 +Cm P + 0.10694300000 1.0000000000 +Cm P + 0.31915000000E-01 1.0000000000 +Cm D + 520.68168000 0.12100000000E-03 + 169.81345000 0.67000000000E-03 + 64.117669000 0.45440000000E-02 + 22.146977000 0.19298000000E-01 + 10.345439000 -0.67833000000E-01 + 4.3757690000 0.43628900000 +Cm D + 2.1346170000 1.0000000000 +Cm D + 0.94125500000 1.0000000000 +Cm D + 0.28343400000 1.0000000000 +Cm D + 0.82899000000E-01 1.0000000000 +Cm F + 126.69159000 0.49100000000E-03 + 43.013967000 0.49200000000E-02 + 17.355605000 0.24924000000E-01 + 6.7439870000 0.12562500000 + 3.2418500000 0.34819800000 +Cm F + 1.4799020000 1.0000000000 +Cm F + 0.61796400000 1.0000000000 +Cm F + 0.22295800000 1.0000000000 +Cm G + 0.46 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Bk S + 16551.235000 0.11900000000E-03 + 2509.6207000 0.94700000000E-03 + 465.94710000 0.35750000000E-02 +Bk S + 125.44579000 1.0000000000 +Bk S + 73.071554000 0.48426000000E-01 + 42.756824000 -0.25869500000 + 24.921702000 0.83258300000 +Bk S + 12.873801000 1.0000000000 +Bk S + 3.5134310000 1.0000000000 +Bk S + 1.8452000000 1.0000000000 +Bk S + 0.75877900000 1.0000000000 +Bk S + 0.33739500000 1.0000000000 +Bk S + 0.66449000000E-01 1.0000000000 +Bk S + 0.26505000000E-01 1.0000000000 +Bk P + 3521.8716000 0.21200000000E-03 + 810.45767000 0.18870000000E-02 + 248.29427000 0.95900000000E-02 + 86.107619000 0.27990000000E-01 + 26.901548000 0.52244000000E-01 +Bk P + 15.426843000 1.0000000000 +Bk P + 9.0334180000 1.0000000000 +Bk P + 4.0075550000 1.0000000000 +Bk P + 1.9842380000 1.0000000000 +Bk P + 0.76295800000 1.0000000000 +Bk P + 0.32011000000 1.0000000000 +Bk P + 0.10817100000 1.0000000000 +Bk P + 0.32260000000E-01 1.0000000000 +Bk D + 531.13677000 0.16300000000E-03 + 163.90523000 0.13220000000E-02 + 63.740759000 0.59950000000E-02 + 24.931009000 0.22530000000E-01 + 10.460564000 -0.37824000000E-01 + 4.4624290000 0.42637100000 +Bk D + 2.2222800000 1.0000000000 +Bk D + 0.99425500000 1.0000000000 +Bk D + 0.28737500000 1.0000000000 +Bk D + 0.82667000000E-01 1.0000000000 +Bk F + 141.21837000 0.48700000000E-03 + 48.160142000 0.49780000000E-02 + 19.453357000 0.26502000000E-01 + 7.8047790000 0.11254700000 + 3.6637200000 0.33933400000 +Bk F + 1.6650340000 1.0000000000 +Bk F + 0.69113000000 1.0000000000 +Bk F + 0.24683400000 1.0000000000 +Bk G + 0.48 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Cf S + 16647.372000 0.29000000000E-04 + 2623.8964000 0.19200000000E-03 + 496.04100000 0.95700000000E-03 +Cf S + 134.88795000 1.0000000000 +Cf S + 78.571563000 0.55859000000E-01 + 45.957774000 -0.28983000000 + 26.996999000 0.86082400000 +Cf S + 13.703983000 1.0000000000 +Cf S + 3.6349960000 1.0000000000 +Cf S + 1.8714810000 1.0000000000 +Cf S + 0.79435400000 1.0000000000 +Cf S + 0.34936200000 1.0000000000 +Cf S + 0.68197000000E-01 1.0000000000 +Cf S + 0.27120000000E-01 1.0000000000 +Cf P + 3773.8155000 0.42400000000E-03 + 886.04241000 0.36350000000E-02 + 282.28168000 0.17387000000E-01 + 104.57599000 0.49940000000E-01 + 41.706382000 0.64607000000E-01 +Cf P + 18.007066000 1.0000000000 +Cf P + 7.4848340000 1.0000000000 +Cf P + 4.3771120000 1.0000000000 +Cf P + 2.0338360000 1.0000000000 +Cf P + 0.78708700000 1.0000000000 +Cf P + 0.32577200000 1.0000000000 +Cf P + 0.10944300000 1.0000000000 +Cf P + 0.32605000000E-01 1.0000000000 +Cf D + 565.28153000 0.17800000000E-03 + 171.50363000 0.15150000000E-02 + 65.763040000 0.69460000000E-02 + 25.872496000 0.24877000000E-01 + 11.668137000 -0.26533000000E-01 + 4.6708790000 0.42980400000 +Cf D + 2.3152550000 1.0000000000 +Cf D + 1.0328710000 1.0000000000 +Cf D + 0.29131500000 1.0000000000 +Cf D + 0.82435000000E-01 1.0000000000 +Cf F + 134.74791000 0.84200000000E-03 + 46.662184000 0.80600000000E-02 + 19.304741000 0.39767000000E-01 + 8.2324870000 0.13748700000 + 3.8263470000 0.34647000000 +Cf F + 1.7396960000 1.0000000000 +Cf F + 0.72400300000 1.0000000000 +Cf F + 0.25970900000 1.0000000000 +Cf G + 0.50 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Es S + 17331.343000 0.70000000000E-05 + 2753.3231000 0.60000000000E-05 + 505.85950000 0.46700000000E-03 +Es S + 149.87550000 1.0000000000 +Es S + 87.301737000 0.70653000000E-01 + 50.904626000 -0.33332900000 + 29.749972000 0.88216100000 +Es S + 14.350475000 1.0000000000 +Es S + 3.8100590000 1.0000000000 +Es S + 1.9062010000 1.0000000000 +Es S + 0.84877700000 1.0000000000 +Es S + 0.36744200000 1.0000000000 +Es S + 0.70860000000E-01 1.0000000000 +Es S + 0.28062000000E-01 1.0000000000 +Es P + 3873.6117000 0.52000000000E-03 + 912.40622000 0.44280000000E-02 + 291.65876000 0.21062000000E-01 + 108.11733000 0.60375000000E-01 + 42.569988000 0.80643000000E-01 +Es P + 16.458979000 1.0000000000 +Es P + 7.6589710000 1.0000000000 +Es P + 4.4683680000 1.0000000000 +Es P + 2.0621960000 1.0000000000 +Es P + 0.80451500000 1.0000000000 +Es P + 0.33088400000 1.0000000000 +Es P + 0.11071400000 1.0000000000 +Es P + 0.32950000000E-01 1.0000000000 +Es D + 594.62208000 0.20100000000E-03 + 179.56223000 0.16900000000E-02 + 68.029936000 0.81940000000E-02 + 26.584067000 0.27493000000E-01 + 12.297747000 -0.16741000000E-01 + 4.8055740000 0.43588800000 +Es D + 2.3654940000 1.0000000000 +Es D + 1.0554950000 1.0000000000 +Es D + 0.29525600000 1.0000000000 +Es D + 0.82203000000E-01 1.0000000000 +Es F + 133.96532000 0.11590000000E-02 + 46.517111000 0.10871000000E-01 + 19.397588000 0.51539000000E-01 + 8.4730600000 0.15827300000 + 3.9173310000 0.35330400000 +Es F + 1.7821200000 1.0000000000 +Es F + 0.74447500000 1.0000000000 +Es F + 0.26884600000 1.0000000000 +Es G + 0.50 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Fm S + 18163.676000 0.59700000000E-03 + 2828.3105000 -0.20000000000E-04 + 507.71698000 0.48655000000E-01 +Fm S + 156.07154000 1.0000000000 +Fm S + 90.910900000 0.74189000000E-01 + 53.174271000 -0.34193700000 + 30.991237000 0.89339000000 +Fm S + 14.912946000 1.0000000000 +Fm S + 3.9595710000 1.0000000000 +Fm S + 1.9909890000 1.0000000000 +Fm S + 0.88581500000 1.0000000000 +Fm S + 0.38127200000 1.0000000000 +Fm S + 0.73630000000E-01 1.0000000000 +Fm S + 0.29021000000E-01 1.0000000000 +Fm P + 4083.6123000 0.56700000000E-03 + 965.88953000 0.47990000000E-02 + 309.65214000 0.22810000000E-01 + 114.78649000 0.66360000000E-01 + 44.861856000 0.91087000000E-01 +Fm P + 15.681809000 1.0000000000 +Fm P + 8.1398770000 1.0000000000 +Fm P + 4.7422950000 1.0000000000 +Fm P + 2.1558220000 1.0000000000 +Fm P + 0.84935000000 1.0000000000 +Fm P + 0.34332900000 1.0000000000 +Fm P + 0.11192900000 1.0000000000 +Fm P + 0.33295000000E-01 1.0000000000 +Fm D + 617.55238000 0.22200000000E-03 + 186.94199000 0.20240000000E-02 + 70.549647000 0.92230000000E-02 + 28.260422000 0.30408000000E-01 + 12.826893000 -0.49810000000E-02 + 5.0009440000 0.42905100000 +Fm D + 2.4607610000 1.0000000000 +Fm D + 1.1022180000 1.0000000000 +Fm D + 0.29919600000 1.0000000000 +Fm D + 0.81971000000E-01 1.0000000000 +Fm F + 137.35558000 0.12760000000E-02 + 47.849521000 0.11742000000E-01 + 20.065378000 0.54576000000E-01 + 8.8417860000 0.16385300000 + 4.1072480000 0.35450800000 +Fm F + 1.8742520000 1.0000000000 +Fm F + 0.78532100000 1.0000000000 +Fm F + 0.28442500000 1.0000000000 +Fm G + 0.5000000000 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Md S + 19611.012000 0.10000000000E-04 + 2828.3105000 0.40000000000E-04 + 515.08799000 0.57700000000E-03 +Md S + 157.64404000 1.0000000000 +Md S + 91.829192000 0.68208000000E-01 + 53.740915000 -0.32186000000 + 31.284600000 0.88171100000 +Md S + 15.317265000 1.0000000000 +Md S + 4.1363810000 1.0000000000 +Md S + 2.0975140000 1.0000000000 +Md S + 0.90357600000 1.0000000000 +Md S + 0.39078600000 1.0000000000 +Md S + 0.74890000000E-01 1.0000000000 +Md S + 0.29369000000E-01 1.0000000000 +Md P + 4147.5155000 0.55800000000E-03 + 979.35681000 0.47150000000E-02 + 313.85640000 0.22177000000E-01 + 116.64496000 0.62709000000E-01 + 45.998783000 0.81714000000E-01 +Md P + 17.647189000 1.0000000000 +Md P + 8.1398770000 1.0000000000 +Md P + 4.7431990000 1.0000000000 +Md P + 2.1836480000 1.0000000000 +Md P + 0.84537800000 1.0000000000 +Md P + 0.34514100000 1.0000000000 +Md P + 0.11325700000 1.0000000000 +Md P + 0.33645000000E-01 1.0000000000 +Md D + 606.22896000 0.25900000000E-03 + 185.64865000 0.20710000000E-02 + 72.547379000 0.92700000000E-02 + 29.009223000 0.30078000000E-01 + 12.340913000 -0.62210000000E-02 + 5.0625740000 0.44310600000 +Md D + 2.4909050000 1.0000000000 +Md D + 1.1147030000 1.0000000000 +Md D + 0.30370000000 1.0000000000 +Md D + 0.81739000000E-01 1.0000000000 +Md F + 140.70049000 0.12870000000E-02 + 48.891241000 0.11791000000E-01 + 20.407444000 0.54223000000E-01 + 8.8990700000 0.16665000000 + 4.1615970000 0.36109000000 +Md F + 1.9022500000 1.0000000000 +Md F + 0.79801700000 1.0000000000 +Md F + 0.28943900000 1.0000000000 +Md G + 0.5000000000 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +No S + 20317.602000 0.14000000000E-04 + 2843.5753000 0.59000000000E-04 + 585.29359000 0.57000000000E-03 +No S + 162.49869000 1.0000000000 +No S + 94.657072000 0.66683000000E-01 + 55.313687000 -0.31812900000 + 32.280778000 0.87110400000 +No S + 15.734987000 1.0000000000 +No S + 4.3263960000 1.0000000000 +No S + 2.2237610000 1.0000000000 +No S + 0.93539600000 1.0000000000 +No S + 0.40406100000 1.0000000000 +No S + 0.76795000000E-01 1.0000000000 +No S + 0.29987000000E-01 1.0000000000 +No P + 4217.4053000 0.56200000000E-03 + 998.53159000 0.47160000000E-02 + 320.82738000 0.21917000000E-01 + 119.62549000 0.60825000000E-01 + 47.331243000 0.76992000000E-01 +No P + 18.900499000 1.0000000000 +No P + 8.3485920000 1.0000000000 +No P + 4.8751160000 1.0000000000 +No P + 2.2388600000 1.0000000000 +No P + 0.85949400000 1.0000000000 +No P + 0.34886000000 1.0000000000 +No P + 0.11452900000 1.0000000000 +No P + 0.33985000000E-01 1.0000000000 +No D + 632.03102000 0.28700000000E-03 + 193.18802000 0.24020000000E-02 + 74.224048000 0.10889000000E-01 + 29.774912000 0.34014000000E-01 + 12.467120000 0.66140000000E-02 + 5.0628600000 0.45280100000 +No D + 2.4813100000 1.0000000000 +No D + 1.1123690000 1.0000000000 +No D + 0.30707800000 1.0000000000 +No D + 0.81507000000E-01 1.0000000000 +No F + 143.51253000 0.15380000000E-02 + 49.997374000 0.13942000000E-01 + 20.986404000 0.62428000000E-01 + 9.2706100000 0.17574500000 + 4.2972670000 0.36020600000 +No F + 1.9639700000 1.0000000000 +No F + 0.82507300000 1.0000000000 +No F + 0.29993900000 1.0000000000 +No G + 0.50 1.0000000000 +#BASIS SET: (14s,13p,10d,8f,1g) -> [10s,9p,5d,4f,1g] +Lr S + 21479.829000 0.36000000000E-04 + 2867.2390000 0.27000000000E-03 + 589.59394000 0.98700000000E-03 +Lr S + 155.19266000 1.0000000000 +Lr S + 90.386455000 0.54344000000E-01 + 53.168503000 -0.30871300000 + 31.275590000 0.96861900000 +Lr S + 16.486863000 1.0000000000 +Lr S + 4.4243630000 1.0000000000 +Lr S + 2.2774990000 1.0000000000 +Lr S + 0.97260800000 1.0000000000 +Lr S + 0.43672900000 1.0000000000 +Lr S + 0.95731000000E-01 1.0000000000 +Lr S + 0.36840000000E-01 1.0000000000 +Lr P + 4238.5059000 0.42200000000E-03 + 998.68705000 0.35400000000E-02 + 320.93249000 0.16109000000E-01 + 119.70576000 0.43230000000E-01 + 47.444493000 0.49831000000E-01 +Lr P + 21.440210000 1.0000000000 +Lr P + 9.7782530000 1.0000000000 +Lr P + 5.1272100000 1.0000000000 +Lr P + 2.4451400000 1.0000000000 +Lr P + 0.91064500000 1.0000000000 +Lr P + 0.37450100000 1.0000000000 +Lr P + 0.11583500000 1.0000000000 +Lr P + 0.34331000000E-01 1.0000000000 +Lr D + 694.22936000 0.10000000000E-03 + 229.02770000 0.10600000000E-02 + 85.869385000 0.40970000000E-02 + 33.314879000 0.20312000000E-01 + 14.594135000 -0.44205000000E-01 + 5.1541650000 0.51905200000 +Lr D + 2.4305840000 1.0000000000 +Lr D + 1.0353480000 1.0000000000 +Lr D + 0.30989800000 1.0000000000 +Lr D + 0.80886000000E-01 1.0000000000 +Lr F + 133.96176000 0.15560000000E-02 + 46.794313000 0.13155000000E-01 + 19.642010000 0.54599000000E-01 + 8.4847070000 0.17886400000 + 4.1328250000 0.36905900000 +Lr F + 1.9476120000 1.0000000000 +Lr F + 0.85123900000 1.0000000000 +Lr F + 0.32678000000 1.0000000000 +Lr G + 0.5000000000 1.0000000000 +END \ No newline at end of file From 903aacbf455c9ea3843439f0b23510dc359292b3 Mon Sep 17 00:00:00 2001 From: Michal Krompiec <16683215+mkrompiec@users.noreply.github.com> Date: Sat, 16 Nov 2024 23:04:23 +0000 Subject: [PATCH 25/35] Fix iterative damping error (#2524) * Fix iterative damping error Fixes https://github.com/pyscf/pyscf/issues/2523 * Fix iterative damping for UCCSD and spin!=0 * Test UCCSD damping * satisfy pylint --- pyscf/cc/ccsd.py | 14 ++++++++++---- pyscf/cc/test/test_uccsd.py | 14 ++++++++++++++ 2 files changed, 24 insertions(+), 4 deletions(-) diff --git a/pyscf/cc/ccsd.py b/pyscf/cc/ccsd.py index 383b8a8969..59157a7481 100644 --- a/pyscf/cc/ccsd.py +++ b/pyscf/cc/ccsd.py @@ -76,10 +76,16 @@ def kernel(mycc, eris=None, t1=None, t2=None, max_cycle=50, tol=1e-8, normt = numpy.linalg.norm(tmpvec) tmpvec = None if mycc.iterative_damping < 1.0: - alpha = mycc.iterative_damping - t1new = (1-alpha) * t1 + alpha * t1new - t2new *= alpha - t2new += (1-alpha) * t2 + alpha = numpy.asarray(mycc.iterative_damping) + if isinstance(t1, tuple): # e.g. UCCSD + t1new = tuple((1-alpha) * numpy.asarray(t1_part) + alpha * numpy.asarray(t1new_part) + for t1_part, t1new_part in zip(t1, t1new)) + t2new = tuple((1-alpha) * numpy.asarray(t2_part) + alpha * numpy.asarray(t2new_part) + for t2_part, t2new_part in zip(t2, t2new)) + else: + t1new = (1-alpha) * numpy.asarray(t1) + alpha * numpy.asarray(t1new) + t2new *= alpha + t2new += (1-alpha) * numpy.asarray(t2) t1, t2 = t1new, t2new t1new = t2new = None t1, t2 = mycc.run_diis(t1, t2, istep, normt, eccsd-eold, adiis) diff --git a/pyscf/cc/test/test_uccsd.py b/pyscf/cc/test/test_uccsd.py index a05f3bb4de..162ba47af2 100644 --- a/pyscf/cc/test/test_uccsd.py +++ b/pyscf/cc/test/test_uccsd.py @@ -727,6 +727,20 @@ def test_ao2mo(self): self.assertAlmostEqual(abs(eri_incore.OVvo - eri_outcore.OVvo).max(), 0, 12) self.assertAlmostEqual(abs(eri_incore.OVvv - eri_outcore.OVvv).max(), 0, 12) + def test_damping(self): + mol = gto.M( + atom = 'H 0 0 0; F 0 0 1.1', # in Angstrom + basis = 'ccpvdz', + spin=1, + charge=-1, + symmetry = True, + verbose = 0 + ) + mf = scf.UHF(mol).run() + mycc = cc.UCCSD(mf) + mycc.iterative_damping = 0.5 + mycc.run() + self.assertAlmostEqual(mycc.e_tot, -100.07710261186985, 7) if __name__ == "__main__": print("Full Tests for UCCSD") From 84202739146cb307951c3d27b62a43c3a02f2193 Mon Sep 17 00:00:00 2001 From: Xiaojie Wu Date: Sun, 17 Nov 2024 17:19:02 -0800 Subject: [PATCH 26/35] Update the blacklist of dispersion correction --- pyscf/scf/dispersion.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyscf/scf/dispersion.py b/pyscf/scf/dispersion.py index 6bc02bb2a9..1c4a86f01c 100644 --- a/pyscf/scf/dispersion.py +++ b/pyscf/scf/dispersion.py @@ -50,7 +50,7 @@ # These xc functionals are not supported yet _black_list = { - 'wb97x-d', 'wb97x-d3', + 'wb97x-d', 'wb97x-d3', 'wb97x_d', 'wb97x_d3', 'wb97m-d3bj2b', 'wb97m-d3bjatm', 'b97m-d3bj2b', 'b97m-d3bjatm', } From 612d95656acabbae21d9ca9525ffda7e242c0adc Mon Sep 17 00:00:00 2001 From: Christopher Hillenbrand Date: Sun, 24 Nov 2024 22:56:13 -0500 Subject: [PATCH 27/35] some lightweight array helper functions (#2515) * some lightweight array helper functions * satisfy linter * make requested changes * Add out argument for entrywise_mul * restore lib.zeros for testing --- pyscf/lib/np_helper/np_helper.c | 94 ++++++++++++++++++++ pyscf/lib/np_helper/np_helper.h | 18 ++++ pyscf/lib/numpy_helper.py | 130 +++++++++++++++++++++++++++- pyscf/lib/test/test_numpy_helper.py | 36 ++++++++ 4 files changed, 274 insertions(+), 4 deletions(-) diff --git a/pyscf/lib/np_helper/np_helper.c b/pyscf/lib/np_helper/np_helper.c index a997a24223..d6c6b96848 100644 --- a/pyscf/lib/np_helper/np_helper.c +++ b/pyscf/lib/np_helper/np_helper.c @@ -14,6 +14,7 @@ */ #include +#include #include "np_helper/np_helper.h" void NPdset0(double *p, const size_t n) @@ -47,3 +48,96 @@ void NPzcopy(double complex *out, const double complex *in, const size_t n) out[i] = in[i]; } } + +/* + * These are mostly useful for first-touch array allocation on NUMA systems. + * Use with numpy.empty. + */ +void NPomp_dset0(const size_t n, double *out) +{ +#pragma omp parallel for schedule(static) + for (size_t i = 0; i < n; i++) { + out[i] = 0.0; + } +} + +void NPomp_zset0(const size_t n, double complex *out) +{ +#pragma omp parallel for schedule(static) + for (size_t i = 0; i < n; i++) { + out[i] = 0.0; + } +} + + +/* + * Copy a double precision matrix with multithreading. + */ +void NPomp_dcopy(const size_t m, + const size_t n, + const double *__restrict in, const size_t in_stride, + double *__restrict out, const size_t out_stride) +{ +#pragma omp parallel for schedule(static) + for (size_t i = 0; i < m; i++) { +#pragma omp simd + for (size_t j = 0; j < n; j++) { + out[i * out_stride + j] = in[i * in_stride + j]; + } + } +} + +/* + * Copy a complex double precision matrix with multithreading. + */ +void NPomp_zcopy(const size_t m, + const size_t n, + const double complex *__restrict in, const size_t in_stride, + double complex *__restrict out, const size_t out_stride) +{ +#pragma omp parallel for schedule(static) + for (size_t i = 0; i < m; i++) { +#pragma omp simd + for (size_t j = 0; j < n; j++) { + out[i * out_stride + j] = in[i * in_stride + j]; + } + } +} + +/* + * Elementwise multiplication of two double matrices. + * B <- A \circ B + */ +void NPomp_dmul(const size_t m, + const size_t n, + const double *__restrict a, const size_t a_stride, + double *__restrict b, const size_t b_stride, + double *__restrict out, const size_t out_stride) +{ +#pragma omp parallel for schedule(static) + for (size_t i = 0; i < m; i++) { +#pragma omp simd + for (size_t j = 0; j < n; j++) { + out[i * out_stride + j] = b[i * b_stride + j] * a[i * a_stride + j]; + } + } +} + +/* + * Elementwise multiplication of two complex double matrices. + * B <- A \circ B + */ +void NPomp_zmul(const size_t m, + const size_t n, + const double complex *__restrict a, const size_t a_stride, + double complex *__restrict b, const size_t b_stride, + double complex *__restrict out, const size_t out_stride) +{ +#pragma omp parallel for schedule(static) + for (size_t i = 0; i < m; i++) { +#pragma omp simd + for (size_t j = 0; j < n; j++) { + out[i * out_stride + j] = b[i * b_stride + j] * a[i * a_stride + j]; + } + } +} diff --git a/pyscf/lib/np_helper/np_helper.h b/pyscf/lib/np_helper/np_helper.h index e92e8ab957..5c7f834399 100644 --- a/pyscf/lib/np_helper/np_helper.h +++ b/pyscf/lib/np_helper/np_helper.h @@ -70,6 +70,24 @@ void NPzset0(double complex *p, const size_t n); void NPdcopy(double *out, const double *in, const size_t n); void NPzcopy(double complex *out, const double complex *in, const size_t n); +void NPomp_dset0(const size_t n, double *out); +void NPomp_zset0(const size_t n, double complex *out); + +void NPomp_dcopy(const size_t m, const size_t n, + const double *in, const size_t in_stride, + double *out, const size_t out_stride); +void NPomp_zcopy(const size_t m, const size_t n, + const double complex *in, const size_t in_stride, + double complex *out, const size_t out_stride); +void NPomp_dmul(const size_t m, const size_t n, + const double *a, const size_t a_stride, + double *b, const size_t b_stride, + double *out, const size_t out_stride); +void NPomp_zmul(const size_t m, const size_t n, + const double complex *a, const size_t a_stride, + double complex *b, const size_t b_stride, + double complex *out, const size_t out_stride); + void NPdgemm(const char trans_a, const char trans_b, const int m, const int n, const int k, const int lda, const int ldb, const int ldc, diff --git a/pyscf/lib/numpy_helper.py b/pyscf/lib/numpy_helper.py index 020aa64a8d..3b4a5e531f 100644 --- a/pyscf/lib/numpy_helper.py +++ b/pyscf/lib/numpy_helper.py @@ -552,12 +552,10 @@ def inplace_transpose_scale(a, alpha=1.0): alpha : float, optional scaling factor, by default 1.0 """ - assert a.ndim == 2 + lda, order, _ = leading_dimension_order(a) assert a.shape[0] == a.shape[1] n = a.shape[0] - astrides = [s // a.itemsize for s in a.strides] - lda = max(astrides) - assert min(astrides) == 1 + assert order in ('C', 'F') if a.dtype == numpy.double: _np_helper.NPomp_d_itranspose_scale( ctypes.c_int(n), ctypes.c_double(alpha), @@ -974,6 +972,37 @@ def frompointer(pointer, count, dtype=float): a = numpy.ndarray(count, dtype=numpy.int8, buffer=buf) return a.view(dtype) +def leading_dimension_order(a): + """Return the leading dimension and the order of a matrix. + + Parameters + ---------- + a : ndarray + 2D array. + + Returns + ------- + lda : int + Leading dimension of the array -- the stride between rows or columns. + order : str + 'F' for col major, 'C' for row major, 'G' for neither. + a_cshape : tuple + If a is row major, a.shape; if a is col major, a.T.shape; otherwise None. + """ + assert a.ndim == 2 + astrides = [s//a.itemsize for s in a.strides] + lda = max(astrides) + if astrides[0] == 1: + order = 'F' + a_cshape = a.T.shape + elif astrides[1] == 1: + order = 'C' + a_cshape = a.shape + else: + order = 'G' + a_cshape = None + return lda, order, a_cshape + norm = numpy.linalg.norm def cond(x, p=None): @@ -1177,6 +1206,99 @@ def expm(a): y, buf = buf, y return y +def omatcopy(a, out=None): + """Copies a matrix. + + Parameters + ---------- + a : ndarray + Matrix to be copied. The order of the matrix is preserved. + a can be either row or column major. + out : ndarray, optional + Matrix to be overwritten. A new one is allocated if not provided. + + Returns + ------- + out : ndarray + Copy of a with the same order. + """ + lda, _, a_cshape = leading_dimension_order(a) + if out is None: + out = numpy.empty_like(a) + ld_out, _, out_cshape = leading_dimension_order(out) + assert out_cshape == a_cshape and a_cshape is not None + if a.dtype == numpy.double: + fn = _np_helper.NPomp_dcopy + elif a.dtype == numpy.complex128: + fn = _np_helper.NPomp_zcopy + else: + raise NotImplementedError + fn(ctypes.c_size_t(a_cshape[0]), + ctypes.c_size_t(a_cshape[1]), + a.ctypes.data_as(ctypes.c_void_p), + ctypes.c_size_t(lda), + out.ctypes.data_as(ctypes.c_void_p), + ctypes.c_size_t(ld_out)) + return out + +def zeros(shape, dtype=numpy.double, order='C'): + """Allocate and zero an array in parallel. Useful for multi-socket systems + due to the first touch policy. On most systems np.zeros does not count + as first touch. Arrays returned by this function will (ideally) have + pages backing them that are distributed across the sockets. + """ + dtype = numpy.dtype(dtype) + if dtype == numpy.double: + out = numpy.empty(shape, dtype=dtype, order=order) + _np_helper.NPomp_dset0(ctypes.c_size_t(out.size), + out.ctypes.data_as(ctypes.c_void_p)) + elif dtype == numpy.complex128: + out = numpy.empty(shape, dtype=dtype, order=order) + _np_helper.NPomp_zset0(ctypes.c_size_t(out.size), + out.ctypes.data_as(ctypes.c_void_p)) + else: # fallback + out = numpy.zeros(shape, dtype=dtype, order=order) + return out + +def entrywise_mul(a, b, out=None): + """Entrywise multiplication of two matrices. + + Parameters + ---------- + a : ndarray + b : ndarray + out : ndarray, optional + Output matrix. A new one is allocated if not provided. + + Returns + ------- + ndarray + a * b + """ + assert a.ndim == 2 and b.ndim == 2 + assert a.shape == b.shape and a.dtype == b.dtype + lda, _, a_cshape = leading_dimension_order(a) + ldb, _, b_cshape = leading_dimension_order(b) + if out is None: + out = numpy.empty_like(b) + ld_out, _, out_cshape = leading_dimension_order(out) + assert a_cshape == b_cshape and b_cshape == out_cshape and a_cshape is not None + if a.dtype == numpy.double: + fn = _np_helper.NPomp_dmul + elif a.dtype == numpy.complex128: + fn = _np_helper.NPomp_zmul + else: + return numpy.multiply(a, b, out=out) + fn(ctypes.c_size_t(a_cshape[0]), + ctypes.c_size_t(a_cshape[1]), + a.ctypes.data_as(ctypes.c_void_p), + ctypes.c_size_t(lda), + b.ctypes.data_as(ctypes.c_void_p), + ctypes.c_size_t(ldb), + out.ctypes.data_as(ctypes.c_void_p), + ctypes.c_size_t(ld_out)) + return out + def ndarray_pointer_2d(array): '''Return an array that contains the addresses of the first element in each row of the input 2d array. diff --git a/pyscf/lib/test/test_numpy_helper.py b/pyscf/lib/test/test_numpy_helper.py index dce15c50ba..fdb088dc53 100644 --- a/pyscf/lib/test/test_numpy_helper.py +++ b/pyscf/lib/test/test_numpy_helper.py @@ -254,6 +254,42 @@ def test_ndarray_pointer_2d(self): addr = lib.ndarray_pointer_2d(a) self.assertTrue(all(addr == a.ctypes.data + numpy.array([0, 24, 48]))) + def test_omatcopy(self): + a = numpy.random.random((5,5)) + b = numpy.empty_like(a) + lib.omatcopy(a, out=b) + self.assertTrue(numpy.all(a == b)) + a = numpy.random.random((403,410)).T + b = numpy.empty_like(a) + lib.omatcopy(a, out=b) + self.assertTrue(numpy.all(a == b)) + + def test_zeros(self): + a = lib.zeros((100,100), dtype=numpy.double) + self.assertTrue(numpy.all(a == 0)) + self.assertTrue(a.dtype == numpy.double) + a = lib.zeros((100,100), dtype=numpy.complex128) + self.assertTrue(numpy.all(a == 0)) + self.assertTrue(a.dtype == numpy.complex128) + a = lib.zeros((100,100), dtype=numpy.int32) + self.assertTrue(numpy.all(a == 0)) + self.assertTrue(a.dtype == numpy.int32) + + def test_entrywise_mul(self): + a = numpy.random.random((101,100)) + b = numpy.random.random((101,100)) + prod = lib.entrywise_mul(a, b) + self.assertTrue(numpy.allclose(prod, a * b)) + a = numpy.random.random((101,100)) + b = numpy.random.random((101,100)) + a = a + a*1j + b = b + b*1j + prod = lib.entrywise_mul(a, b) + self.assertTrue(numpy.allclose(prod, a * b)) + # inplace test + lib.entrywise_mul(a, b, out=b) + self.assertTrue(numpy.allclose(prod, b)) + if __name__ == "__main__": print("Full Tests for numpy_helper") unittest.main() From 8215a21c8ecebe3d57e3a9e06b68fcb8074f41cc Mon Sep 17 00:00:00 2001 From: Thijs Vogels Date: Mon, 25 Nov 2024 05:00:02 +0100 Subject: [PATCH 28/35] Fix biased implementation for the becke radi method (#2499) * Fix biased implementation for the becke radi method This fixed the Becke radial integration scheme as described in #2490. * Update test_grids.py * Update radi.py --------- Co-authored-by: Qiming Sun --- pyscf/dft/radi.py | 11 +++++++++-- pyscf/dft/test/test_grids.py | 2 +- 2 files changed, 10 insertions(+), 3 deletions(-) diff --git a/pyscf/dft/radi.py b/pyscf/dft/radi.py index 718aea118c..43bfb7b71d 100644 --- a/pyscf/dft/radi.py +++ b/pyscf/dft/radi.py @@ -47,14 +47,21 @@ def murray(n, *args, **kwargs): raise RuntimeError('Not implemented') -# Gauss-Chebyshev of the first kind, and the transformed interval [0,\infty) def becke(n, charge, *args, **kwargs): '''Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033''' if charge == 1: rm = BRAGG_RADII[charge] else: rm = BRAGG_RADII[charge] * .5 - t, w = numpy.polynomial.chebyshev.chebgauss(n) + + # Points and weights for Gauss-Chebyshev quadrature points of the second kind + # The weights are adjusted to integrate a function on the interval [-1, 1] with uniform weighting + # instead of weighted by sqrt(1 - t^2) = sin(i pi / (n+1)). + i = numpy.arange(n) + 1 + t = numpy.cos(i * numpy.pi / (n + 1)) + w = numpy.pi / (n + 1) * numpy.sin(i * numpy.pi / (n + 1)) + + # Change of variables to map the domain to [0, inf) r = (1+t)/(1-t) * rm w *= 2/(1-t)**2 * rm return r, w diff --git a/pyscf/dft/test/test_grids.py b/pyscf/dft/test/test_grids.py index ba261f2f36..33dd9c02ec 100644 --- a/pyscf/dft/test/test_grids.py +++ b/pyscf/dft/test/test_grids.py @@ -91,7 +91,7 @@ def test_radi(self): grid.radi_method = radi.becke grid.build(with_non0tab=False) - self.assertAlmostEqual(lib.fp(grid.weights), 818061.875131255, 7) + self.assertAlmostEqual(lib.fp(grid.weights), 780.7183109298, 9) def test_prune(self): grid = gen_grid.Grids(h2o) From 9f8fe3021ec5eeaa66c0a5b14b5e5de32a2a35dc Mon Sep 17 00:00:00 2001 From: matthew-hennefarth Date: Sun, 24 Nov 2024 22:05:08 -0600 Subject: [PATCH 29/35] Verify Examples (#2379) * add verify_examples * make executable * minor fix relating to cwd * add doc string and usage example --- tools/verify_examples.py | 257 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 257 insertions(+) create mode 100755 tools/verify_examples.py diff --git a/tools/verify_examples.py b/tools/verify_examples.py new file mode 100755 index 0000000000..3f9d484c5e --- /dev/null +++ b/tools/verify_examples.py @@ -0,0 +1,257 @@ +#!/usr/bin/env python +# Copyright 2014-2024 The PySCF Developers. All Rights Reserved. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +""" +Verify Examples +=============== + +Author: Matthew R. Hennefarth + +Script used to automatically run and verify PySCF example codes terminate +successfully. For any job that does not terminate normally, the stderr of the +example will be printed to the output. This script will exit with 0 only if all +examples terminate normally. + +Initially introduced in [PR 2379](https://github.com/pyscf/pyscf/pull/2379). + +Usage +------------- + +From the main pyscf repository directory, the tests can be run as +```sh +./tools/verify_examples.py examples +``` +This will run all example files (which can be very long). To run only a subset +of examples, provide instead a path to a subdirectory. For example, to run only +the example files in `pyscf/examples/gto` the command +```sh +./tools/verify_examples.py examples/gto +``` +It is also possible to run the examples in parallel using the `-j` or `--jobs` +flag (this is similar to make). As an example, to run the jobs in parallel over +4 threads, +```sh +./tools/verify_examples.py -j 8 +``` +Note that the environmental variable such as `OMP_NUM_THREADS` should be set to +an appropriate value such that number of jobs * OMP_NUM_THREADS does not exceed +the maximum number of cores on the computer. + +""" + +import os +import sys +import time +import subprocess +import argparse +import logging + +import multiprocessing as mp +from glob import glob +from enum import Enum + +logging.basicConfig(level=logging.DEBUG, format="%(message)s") + +logger = logging.getLogger() + + +class StdOutFilter(logging.Filter): + def filter(self, record): + return record.levelno < logging.ERROR + + +stdout_handler = logging.StreamHandler(sys.stdout) +stdout_handler.setLevel(logging.INFO) +stdout_handler.addFilter(StdOutFilter()) + +stderr_handler = logging.StreamHandler(sys.stderr) +stderr_handler.setLevel(logging.ERROR) + +logger.handlers = [] +logger.addHandler(stdout_handler) +logger.addHandler(stderr_handler) + + +class ANSIColors(Enum): + RESET = "\033[0m" + RED = "\033[31m" + GREEN = "\033[32m" + + +def colorize(text, color): + if sys.stdout.isatty(): + return f"\033[{color.value}{text}{ANSIColors.RESET.value}" + else: + return text + + +class Status(Enum): + OK = colorize("ok", ANSIColors.GREEN) + FAIL = colorize("FAILED", ANSIColors.RED) + + +def get_path(p): + if not os.path.isdir(p): + raise ValueError("Path does not point to directory") + + if os.path.basename(p) == "examples": + return p + + if os.path.isdir(os.path.join(p, "examples")): + return os.path.join(p, "examples") + + return p + + +class ExampleResults: + def __init__(self): + self.common_prefix = "" + self.failed_examples = [] + self.passed = 0 + self.failed = 0 + self.filtered = 0 + self.time = 0.0 + self.status = Status.OK + + +def run_example(progress, nexamples, example, failed_examples, common_prefix): + idx, lock = progress + + status = Status.OK + directory = os.path.dirname(example) + try: + subprocess.run( + ["python3", os.path.basename(example)], + cwd=directory, + capture_output=False, + stderr=subprocess.PIPE, + stdout=subprocess.DEVNULL, + check=True, + text=True, + ) + except subprocess.CalledProcessError as e: + status = Status.FAIL + failed_examples.append((example, e.stderr)) + + with lock: + idx.value += 1 + percent = int(100 * (idx.value) / nexamples) + + message = ( + f"[{percent:3}%]: {os.path.relpath(example, common_prefix)} ... {status.value}" + ) + logger.info(message) + + +def run_examples(example_path, num_threads): + examples = [ + y for x in os.walk(example_path) for y in glob(os.path.join(x[0], "*.py")) + ] + # remove symlinks? + # examples = list(set([os.path.realpath(e) for e in examples])) + + examples = sorted(examples, key=lambda e: e.split("/")) + + results = ExampleResults() + results.common_prefix = os.path.dirname(os.path.commonpath(examples)) + results.filtered = 0 + + with mp.Manager() as manager: + failed_examples = manager.list() + progress = (manager.Value("i", 0), manager.Lock()) + + logger.info("") + logger.info(f"running {len(examples)} examples") + tic = time.perf_counter() + with mp.Pool(num_threads) as pool: + pool.starmap( + run_example, + [ + ( + progress, + len(examples), + example, + failed_examples, + results.common_prefix, + ) + for example in examples + ], + ) + results.time = time.perf_counter() - tic + results.failed_examples = list(failed_examples) + + results.failed = len(results.failed_examples) + results.passed = len(examples) - results.failed + results.status = Status.FAIL if results.failed else Status.OK + + return results + + +def log_failures(results): + logger.info("") + logger.info("failures: ") + logger.info("") + + for e, msg in results.failed_examples: + logger.info(f"---- {os.path.relpath(e, results.common_prefix)} stderr ----") + logger.info(msg) + + logger.info("") + logger.info("failures:") + for e, _ in results.failed_examples: + logger.info(f" {os.path.relpath(e, results.common_prefix)}") + + +def main(): + parser = argparse.ArgumentParser(description="Verify pyscf examples") + parser.add_argument( + "path", + type=str, + default="examples", + help="Path to examples directory (default: ./)", + ) + parser.add_argument( + "-j", + "--jobs", + type=int, + default=1, + help="Number of parallel threads (default: 1)", + ) + args = parser.parse_args() + + example_path = get_path(args.path) + + results = run_examples(example_path, args.jobs) + + if results.status is Status.FAIL: + log_failures(results) + + logger.info("") + logger.info( + f"example results: {results.status.value}. {results.passed} passed; {results.failed} failed; {results.filtered} filtered out; finished in {results.time:.2f}s" + ) + logger.info("") + + if results.status is Status.OK: + sys.exit(0) + else: + logger.error( + f"{ANSIColors.RED.value}error{ANSIColors.RESET.value}: examples failed" + ) + sys.exit(1) + + +if __name__ == "__main__": + main() From 8f85576c85a81e53c5f5d9a1e96c80b97511f48d Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Tue, 3 Dec 2024 23:16:34 +0200 Subject: [PATCH 30/35] Update to libxc 7.0.0 (#2458) * Update to libxc 7.0.0 * Update dependency in CI jobs --------- Co-authored-by: Qiming Sun --- .github/workflows/ci_linux/build_pyscf.sh | 2 +- pyscf/lib/CMakeLists.txt | 2 +- pyscf/lib/dft/libxc_itrf.c | 12 ++++++------ 3 files changed, 8 insertions(+), 8 deletions(-) diff --git a/.github/workflows/ci_linux/build_pyscf.sh b/.github/workflows/ci_linux/build_pyscf.sh index d9bd1b39e7..9185a3a863 100755 --- a/.github/workflows/ci_linux/build_pyscf.sh +++ b/.github/workflows/ci_linux/build_pyscf.sh @@ -3,7 +3,7 @@ set -e cd ./pyscf/lib -curl -L "https://github.com/pyscf/pyscf-build-deps/blob/master/pyscf-2.4a-deps.tar.gz?raw=true" | tar xzf - +curl -L "https://github.com/pyscf/pyscf-build-deps/blob/master/pyscf-2.8a-deps.tar.gz?raw=true" | tar xzf - mkdir build; cd build cmake -DBUILD_LIBXC=OFF -DBUILD_XCFUN=ON -DBUILD_LIBCINT=OFF -DXCFUN_MAX_ORDER=4 .. make -j4 diff --git a/pyscf/lib/CMakeLists.txt b/pyscf/lib/CMakeLists.txt index ea173d79de..4501a197e2 100644 --- a/pyscf/lib/CMakeLists.txt +++ b/pyscf/lib/CMakeLists.txt @@ -223,7 +223,7 @@ if(ENABLE_LIBXC AND BUILD_LIBXC) ExternalProject_Add(libxc #GIT_REPOSITORY https://gitlab.com/libxc/libxc.git #GIT_TAG master - URL https://gitlab.com/libxc/libxc/-/archive/6.1.0/libxc-6.1.0.tar.gz + URL https://gitlab.com/libxc/libxc/-/archive/7.0.0/libxc-7.0.0.tar.gz PREFIX ${PROJECT_BINARY_DIR}/deps INSTALL_DIR ${PROJECT_SOURCE_DIR}/deps CMAKE_ARGS -DCMAKE_BUILD_TYPE=RELEASE -DBUILD_SHARED_LIBS=1 diff --git a/pyscf/lib/dft/libxc_itrf.c b/pyscf/lib/dft/libxc_itrf.c index a117dffbb4..fe5c8065f9 100644 --- a/pyscf/lib/dft/libxc_itrf.c +++ b/pyscf/lib/dft/libxc_itrf.c @@ -730,7 +730,7 @@ int LIBXC_is_hybrid(int xc_id) raise_error -1; } -#if XC_MAJOR_VERSION <= 6 +#if XC_MAJOR_VERSION <= 7 switch(func.info->family) { #ifdef XC_FAMILY_HYB_LDA @@ -760,7 +760,7 @@ double LIBXC_hybrid_coeff(int xc_id) raise_error 0.0; } -#if XC_MAJOR_VERSION <= 6 +#if XC_MAJOR_VERSION <= 7 switch(func.info->family) { #ifdef XC_FAMILY_HYB_LDA @@ -807,7 +807,7 @@ void LIBXC_rsh_coeff(int xc_id, double *rsh_pars) { rsh_pars[1] = 0.0; rsh_pars[2] = 0.0; -#if XC_MAJOR_VERSION <= 6 +#if XC_MAJOR_VERSION <= 7 XC(hyb_cam_coef)(&func, &rsh_pars[0], &rsh_pars[1], &rsh_pars[2]); #else switch(xc_hyb_type(&func)) { @@ -825,7 +825,7 @@ int LIBXC_is_cam_rsh(int xc_id) { fprintf(stderr, "XC functional %d not found\n", xc_id); raise_error -1; } -#if XC_MAJOR_VERSION <= 6 +#if XC_MAJOR_VERSION <= 7 int is_cam = func.info->flags & XC_FLAGS_HYB_CAM; #else int is_cam = (xc_hyb_type(&func) == XC_HYB_CAM); @@ -1023,7 +1023,7 @@ void LIBXC_eval_xc(int nfn, int *fn_id, double *fac, double *omega, // set the range-separated parameter if (omega[i] != 0) { // skip if func is not a RSH functional -#if XC_MAJOR_VERSION <= 6 +#if XC_MAJOR_VERSION <= 7 if (func.cam_omega != 0) { func.cam_omega = omega[i]; } @@ -1035,7 +1035,7 @@ void LIBXC_eval_xc(int nfn, int *fn_id, double *fac, double *omega, // Recursively set the sub-functionals if they are RSH // functionals for (j = 0; j < func.n_func_aux; j++) { -#if XC_MAJOR_VERSION <= 6 +#if XC_MAJOR_VERSION <= 7 if (func.func_aux[j]->cam_omega != 0) { func.func_aux[j]->cam_omega = omega[i]; } From 3237cc8e55be927a0ba69a274973f49796a0a0cc Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Fr=C3=A9d=C3=A9ric=20Chapoton?= Date: Mon, 2 Dec 2024 16:44:26 +0100 Subject: [PATCH 31/35] a few rst fixes about RST213 in the doc, plus fixing one bad \[ --- pyscf/lib/misc.py | 12 +++++++----- pyscf/pbc/df/fft_jk.py | 10 +++++----- pyscf/pbc/df/outcore.py | 4 ++-- pyscf/pbc/df/rsdf_helper.py | 4 ++-- pyscf/pbc/dft/kgks.py | 2 +- pyscf/pbc/dft/krks.py | 2 +- pyscf/pbc/dft/krkspu.py | 2 +- pyscf/pbc/dft/multigrid/multigrid.py | 6 +++--- pyscf/pbc/dft/multigrid/multigrid_pair.py | 2 +- pyscf/pbc/dft/numint.py | 4 ++-- pyscf/pbc/gto/neighborlist.py | 2 +- pyscf/solvent/test/test_cosmors.py | 4 ++-- 12 files changed, 28 insertions(+), 26 deletions(-) diff --git a/pyscf/lib/misc.py b/pyscf/lib/misc.py index 3222129d35..86fa81d44e 100644 --- a/pyscf/lib/misc.py +++ b/pyscf/lib/misc.py @@ -417,8 +417,8 @@ def tril_product(*iterables, **kwds): .. math:: i[tril_idx[0]] >= i[tril_idx[1]] >= ... >= i[tril_idx[len(tril_idx)-1]] Args: - *iterables: Variable length argument list of indices for the cartesian product - **kwds: Arbitrary keyword arguments. Acceptable keywords include: + ``*iterables``: Variable length argument list of indices for the cartesian product + ``**kwds``: Arbitrary keyword arguments. Acceptable keywords include: repeat (int): Number of times to repeat the iterables tril_idx (array_like): Indices to put into lower-triangular form. @@ -664,7 +664,7 @@ def set(self, *args, **kwargs): def apply(self, fn, *args, **kwargs): ''' - Apply the fn to rest arguments: return fn(*args, **kwargs). The + Apply the fn to rest arguments: return ``fn(*args, **kwargs)``. The return value of method set is the object itself. This allows a series of functions/methods to be executed in pipe. ''' @@ -878,8 +878,10 @@ def make_class(bases, name=None, attrs=None): ''' Construct a class - class {name}(*bases): - __dict__ = attrs + .. code-block:: python + + class {name}(*bases): + __dict__ = attrs ''' if name is None: name = ''.join(getattr(x, '__name_mixin__', x.__name__) for x in bases) diff --git a/pyscf/pbc/df/fft_jk.py b/pyscf/pbc/df/fft_jk.py index 18e52293a6..1fa8ad98e3 100644 --- a/pyscf/pbc/df/fft_jk.py +++ b/pyscf/pbc/df/fft_jk.py @@ -41,7 +41,7 @@ def get_j_kpts(mydf, dm_kpts, hermi=1, kpts=np.zeros((1,3)), kpts_band=None): kpts : (nkpts, 3) ndarray Kwargs: - kpts_band : (3,) ndarray or (*,3) ndarray + kpts_band : ``(3,)`` ndarray or ``(*,3)`` ndarray A list of arbitrary "band" k-points at which to evalute the matrix. Returns: @@ -194,7 +194,7 @@ def get_k_kpts(mydf, dm_kpts, hermi=1, kpts=np.zeros((1,3)), kpts_band=None, | 0 : not hermitian and not symmetric | 1 : hermitian - kpts_band : (3,) ndarray or (*,3) ndarray + kpts_band : ``(3,)`` ndarray or ``(*,3)`` ndarray A list of arbitrary "band" k-points at which to evalute the matrix. Returns: @@ -436,7 +436,7 @@ def get_jk(mydf, dm, hermi=1, kpt=np.zeros(3), kpts_band=None, kpt : (3,) ndarray The "inner" dummy k-point at which the DM was evaluated (or sampled). - kpts_band : (3,) ndarray or (*,3) ndarray + kpts_band : ``(3,)`` ndarray or ``(*,3)`` ndarray The "outer" primary k-point at which J and K are evaluated. Returns: @@ -467,7 +467,7 @@ def get_j(mydf, dm, hermi=1, kpt=np.zeros(3), kpts_band=None): kpt : (3,) ndarray The "inner" dummy k-point at which the DM was evaluated (or sampled). - kpts_band : (3,) ndarray or (*,3) ndarray + kpts_band : ``(3,)`` ndarray or ``(*,3)`` ndarray The "outer" primary k-point at which J and K are evaluated. Returns: @@ -501,7 +501,7 @@ def get_k(mydf, dm, hermi=1, kpt=np.zeros(3), kpts_band=None, exxdiv=None): kpt : (3,) ndarray The "inner" dummy k-point at which the DM was evaluated (or sampled). - kpts_band : (3,) ndarray or (*,3) ndarray + kpts_band : ``(3,)`` ndarray or ``(*,3)`` ndarray The "outer" primary k-point at which J and K are evaluated. Returns: diff --git a/pyscf/pbc/df/outcore.py b/pyscf/pbc/df/outcore.py index 3af30e7df9..b77caf057e 100644 --- a/pyscf/pbc/df/outcore.py +++ b/pyscf/pbc/df/outcore.py @@ -35,7 +35,7 @@ def aux_e1(cell, auxcell_or_auxbasis, erifile, intor='int3c2e', aosym='s2ij', co integral tensor (kptij_idx, comp, naux, nao_pair) are stored on disk. Args: - kptij_lst : (*,2,3) array + kptij_lst : ``(*,2,3)`` array A list of (kpti, kptj) ''' if isinstance(auxcell_or_auxbasis, gto.MoleBase): @@ -156,7 +156,7 @@ def _aux_e2(cell, auxcell_or_auxbasis, erifile, intor='int3c2e', aosym='s2ij', c _make_j3c** Args: - kptij_lst : (*,2,3) array + kptij_lst : ``(*,2,3)`` array A list of (kpti, kptj) ''' if isinstance(auxcell_or_auxbasis, gto.MoleBase): diff --git a/pyscf/pbc/df/rsdf_helper.py b/pyscf/pbc/df/rsdf_helper.py index 29c770183a..3dcf12c493 100644 --- a/pyscf/pbc/df/rsdf_helper.py +++ b/pyscf/pbc/df/rsdf_helper.py @@ -158,7 +158,7 @@ def _get_refuniq_map(cell): shl "Ish". uniq_atms: a list of unique atom symbols. uniq_bas: concatenate basis for all uniq atomsm, i.e., - [*cell._basis[atm] for atm in uniq_atms] + ``[*cell._basis[atm] for atm in uniq_atms]`` uniq_bas_loc: uniq bas loc by uniq atoms (similar to cell.ao_loc) """ # get uniq atoms that respect the order it appears in cell @@ -988,7 +988,7 @@ def _aux_e2_nospltbas(cell, auxcell_or_auxbasis, omega, erifile, _make_j3c** Args: - kptij_lst : (*,2,3) array + kptij_lst : ``(*,2,3)`` array A list of (kpti, kptj) estimator (str; default: "ME"): The integral estimator used for screening. Options are diff --git a/pyscf/pbc/dft/kgks.py b/pyscf/pbc/dft/kgks.py index e968a73af7..3784fcf6a2 100644 --- a/pyscf/pbc/dft/kgks.py +++ b/pyscf/pbc/dft/kgks.py @@ -50,7 +50,7 @@ def get_veff(ks, cell=None, dm=None, dm_last=0, vhf_last=0, hermi=1, A density matrix or a list of density matrices Returns: - Veff : (nkpts, 2*nao, 2*nao) or (*, nkpts, 2*nao, 2*nao) ndarray + Veff : ``(nkpts, 2*nao, 2*nao)`` or ``(*, nkpts, 2*nao, 2*nao)`` ndarray Veff = J + Vxc. ''' if cell is None: cell = ks.cell diff --git a/pyscf/pbc/dft/krks.py b/pyscf/pbc/dft/krks.py index eb2e4a22ab..56a3b7ce7d 100644 --- a/pyscf/pbc/dft/krks.py +++ b/pyscf/pbc/dft/krks.py @@ -52,7 +52,7 @@ def get_veff(ks, cell=None, dm=None, dm_last=0, vhf_last=0, hermi=1, A density matrix or a list of density matrices Returns: - Veff : (nkpts, nao, nao) or (*, nkpts, nao, nao) ndarray + Veff : ``(nkpts, nao, nao)`` or ``(*, nkpts, nao, nao)`` ndarray Veff = J + Vxc. ''' if cell is None: cell = ks.cell diff --git a/pyscf/pbc/dft/krkspu.py b/pyscf/pbc/dft/krkspu.py index bc39a58cb3..6d59328e74 100644 --- a/pyscf/pbc/dft/krkspu.py +++ b/pyscf/pbc/dft/krkspu.py @@ -55,7 +55,7 @@ def get_veff(ks, cell=None, dm=None, dm_last=0, vhf_last=0, hermi=1, A density matrix or a list of density matrices Returns: - Veff : (nkpts, nao, nao) or (*, nkpts, nao, nao) ndarray + Veff : ``(nkpts, nao, nao)`` or ``(*, nkpts, nao, nao)`` ndarray Veff = J + Vxc + V_U. """ if cell is None: cell = ks.cell diff --git a/pyscf/pbc/dft/multigrid/multigrid.py b/pyscf/pbc/dft/multigrid/multigrid.py index 2bcb533302..d37a45aab9 100644 --- a/pyscf/pbc/dft/multigrid/multigrid.py +++ b/pyscf/pbc/dft/multigrid/multigrid.py @@ -508,7 +508,7 @@ def get_j_kpts(mydf, dm_kpts, hermi=1, kpts=numpy.zeros((1,3)), kpts_band=None): kpts : (nkpts, 3) ndarray Kwargs: - kpts_band : (3,) ndarray or (*,3) ndarray + kpts_band : ``(3,)`` ndarray or ``(*,3)`` ndarray A list of arbitrary "band" k-points at which to evalute the matrix. Returns: @@ -1047,7 +1047,7 @@ def nr_rks(mydf, xc_code, dm_kpts, hermi=1, kpts=None, kpts : (nkpts, 3) ndarray Kwargs: - kpts_band : (3,) ndarray or (*,3) ndarray + kpts_band : ``(3,)`` ndarray or ``(*,3)`` ndarray A list of arbitrary "band" k-points at which to evalute the matrix. Returns: @@ -1153,7 +1153,7 @@ def nr_uks(mydf, xc_code, dm_kpts, hermi=1, kpts=None, kpts : (nkpts, 3) ndarray Kwargs: - kpts_band : (3,) ndarray or (*,3) ndarray + kpts_band : ``(3,)`` ndarray or ``(*,3)`` ndarray A list of arbitrary "band" k-points at which to evalute the matrix. Returns: diff --git a/pyscf/pbc/dft/multigrid/multigrid_pair.py b/pyscf/pbc/dft/multigrid/multigrid_pair.py index 6b06199177..83ee68b9d2 100644 --- a/pyscf/pbc/dft/multigrid/multigrid_pair.py +++ b/pyscf/pbc/dft/multigrid/multigrid_pair.py @@ -249,7 +249,7 @@ def build_task_list(cell, gridlevel_info, cell1=None, Ls=None, hermi=0, precisio cell1 : :class:`pbc.gto.cell.Cell`, optional The :class:`Cell` instance for the ket basis functions. If not given, both bra and ket basis functions come from cell. - Ls : (*,3) array, optional + Ls : ``(*,3)`` array, optional The cartesian coordinates of the periodic images. Default is calculated by :func:`cell.get_lattice_Ls`. hermi : int, optional diff --git a/pyscf/pbc/dft/numint.py b/pyscf/pbc/dft/numint.py index e77b57e088..4ad3a943fd 100644 --- a/pyscf/pbc/dft/numint.py +++ b/pyscf/pbc/dft/numint.py @@ -314,7 +314,7 @@ def nr_rks(ni, cell, grids, xc_code, dms, spin=0, relativity=0, hermi=1, No effects. kpts : (3,) ndarray or (nkpts,3) ndarray Single or multiple k-points sampled for the DM. Default is gamma point. - kpts_band : (3,) ndarray or (*,3) ndarray + kpts_band : ``(3,)`` ndarray or ``(*,3)`` ndarray A list of arbitrary "band" k-points at which to evaluate the XC matrix. Returns: @@ -414,7 +414,7 @@ def nr_uks(ni, cell, grids, xc_code, dms, spin=1, relativity=0, hermi=1, No effects. kpts : (3,) ndarray or (nkpts,3) ndarray Single or multiple k-points sampled for the DM. Default is gamma point. - kpts_band : (3,) ndarray or (*,3) ndarray + kpts_band : ``(3,)`` ndarray or ``(*,3)`` ndarray A list of arbitrary "band" k-points at which to evaluate the XC matrix. Returns: diff --git a/pyscf/pbc/gto/neighborlist.py b/pyscf/pbc/gto/neighborlist.py index f4a0527ee2..8440547336 100644 --- a/pyscf/pbc/gto/neighborlist.py +++ b/pyscf/pbc/gto/neighborlist.py @@ -54,7 +54,7 @@ def build_neighbor_list_for_shlpairs(cell, cell1=None, Ls=None, cell1 : :class:`pbc.gto.cell.Cell`, optional The :class:`Cell` instance for the ket basis functions. If not given, both bra and ket basis functions come from cell. - Ls : (*,3) array, optional + Ls : ``(*,3)`` array, optional The cartesian coordinates of the periodic images. Default is calculated by :func:`cell.get_lattice_Ls`. ish_rcut : (nish,) array, optional diff --git a/pyscf/solvent/test/test_cosmors.py b/pyscf/solvent/test/test_cosmors.py index f7211f004b..77d7947f65 100644 --- a/pyscf/solvent/test/test_cosmors.py +++ b/pyscf/solvent/test/test_cosmors.py @@ -64,10 +64,10 @@ def test_finite_epsilon(self): self.assertRaises(ValueError, cosmors.get_cosmors_parameters, mf1) def test_cosmo_file(self): - with io.StringIO() as outp: + with io.StringIO() as outp: cosmors.write_cosmo_file(outp, mf0) text = outp.getvalue() - E_diel = float(re.search('Dielectric energy \[a.u.\] += +(-*\d+\.\d+)', text).group(1)) + E_diel = float(re.search(r'Dielectric energy \[a.u.\] += +(-*\d+\.\d+)', text).group(1)) self.assertAlmostEqual(E_diel, -0.0023256022, 8) def test_cosmo_parameters(self): From 0f17abb23fb6985903db0b0bbc4b06adf202b8a2 Mon Sep 17 00:00:00 2001 From: Andrew Jenkins <63872995+ajjenkins1@users.noreply.github.com> Date: Wed, 4 Dec 2024 15:19:37 -0800 Subject: [PATCH 32/35] libqcschema: load qcschema json and build scf (#2296) * libqcschema: load qcschema json and build scf * Update test_libqcschema.py * Update libqcschema.py * Update libqcschema.py * Move qcschem.py. Add nmo check. * fix comment typo * Handle lint warnings * Update qcschema.py * Fix aux file location in test_qcschema.py * Update test_qcschema.py --------- Co-authored-by: Qiming Sun --- pyscf/tools/qcschema.py | 265 ++++++++++++++++++++++++++ pyscf/tools/test/qcschema_result.json | 1 + pyscf/tools/test/test_qcschema.py | 38 ++++ 3 files changed, 304 insertions(+) create mode 100644 pyscf/tools/qcschema.py create mode 100644 pyscf/tools/test/qcschema_result.json create mode 100644 pyscf/tools/test/test_qcschema.py diff --git a/pyscf/tools/qcschema.py b/pyscf/tools/qcschema.py new file mode 100644 index 0000000000..ceaeb34841 --- /dev/null +++ b/pyscf/tools/qcschema.py @@ -0,0 +1,265 @@ +''' +This lib loads results that are in a QCSchema format json. +Funcs below can recreate the mol and scf objects from the info in the json. +''' +import json +import numpy as np +import pyscf +from pyscf.lib.parameters import BOHR + +def load_qcschema_json( file_name ): + ''' + Does: loads qcschema format json into a dictionary + Input: + file_name: qcschema format json file + + Returns: dict in qcschema format + ''' + # load qcschema output json file + data = None + with open(file_name,'r') as f: + data = json.load(f) + return data + +def load_qcschema_go_final_json( file_name ): + ''' + Does: loads qcschema format geometry optimization json + and returns only the optimized 'final' geometry + qcschema info as a dictionary. + + Input: + file_name: qcschema format json file + + Returns: dict in qcschema format + ''' + # load qcschema GO output json file + # and return last 'trajectory' point's entries + # (this is the optimized molecule) + data = None + temp = None + with open(file_name,'r') as f: + temp = json.load(f) + data = temp["trajectory"][-1] + return data + +def load_qcschema_molecule(qcschema_dict, to_Angstrom=False, xyz=False, mol_select=1, step=0): + ''' + Does: Loads molecule from qcschema format dict. + Molecule may be single point molecule or from a geometry optimization/trajectory. + + Input: + syms: atom symbols (qcschema format) + coords: x y z coordinates (in qcschema format) + mol_select: specifies which molecule to load from qcschema format results. + Default loads 'molecule' from qcschema. + Geometry optimizations or trajectories have mutliple geometries saved in the schema. + mol_select = 1 (default) molecule from standard qcschema format + = 2 initial_molecule in GO or traj qcschema + = 3 final_molecule in GO or traj qcschema + = 4 a specific step in the GO or traj qcschema, specify with 'step' arg. + step: for geometry optimization or trajectory, which have multiple molecules in a qcschema output. + This specifies which step to load the molecule from. + to_Angstrom (optional): convert coordinates to Angstrom (default is Bohr) + xyz (optional): controls output (see below) + + Returns: + xyz=False (default): 'atom x y z' format string + xyz=True: output a string in xyz file format + i.e. first line is number of atoms. + ''' + if(mol_select == 1): + syms = np.array(qcschema_dict["molecule"]["symbols"]) + geo = np.array(qcschema_dict["molecule"]["geometry"]) + elif(mol_select == 2): + syms = np.array(qcschema_dict["initial_molecule"]["symbols"]) + geo = np.array(qcschema_dict["initial_molecule"]["geometry"]) + elif(mol_select == 3): + syms = np.array(qcschema_dict["final_molecule"]["symbols"]) + geo = np.array(qcschema_dict["final_molecule"]["geometry"]) + elif(mol_select == 4): + # for geometry or md, can load a specific geometry + syms = np.array(qcschema_dict["trajectory"][step]["molecule"]["symbols"]) + geo = np.array(qcschema_dict["trajectory"][step]["molecule"]["geometry"]) + + if(to_Angstrom): + # convert Bohr to Angstrom + geo = geo*BOHR + + NAtoms = len(syms) + geo = np.reshape(geo, (NAtoms,3)) + + PySCF_atoms = list(zip(syms, geo)) + + # Return as string or return as xyz-format string (i.e. top is NAtoms,blankline) + if(xyz): + bldstr = f'{NAtoms}\n\n' + for element, coordinates in PySCF_atoms: + bldstr += f'{element} {coordinates[0]}, {coordinates[1]}, {coordinates[2]}\n' + PySCF_atoms = bldstr + return PySCF_atoms + +def load_qcschema_hessian(qcschema_dict): + ''' + Does: loads hessian from qcschema format dictionary + Input: + qcschema_dict + + Returns: hessian with format (N,N,3,3) + ''' + # qcschema_dict: pass in dict that has the qcschema output json loaded into it + + # load qcschema hessian + qc_h = [] + qc_h = qcschema_dict["return_result"] + + # Get Number of atoms N + syms = np.array(qcschema_dict["molecule"]["symbols"]) + NAtom = len(syms) + + # reshape from (3N)**2 array to (N,N,3,3) + hessian = np.array(qc_h).reshape(NAtom,NAtom,3,3) + return hessian + +def load_qcschema_scf_info(qcschema_dict): + ''' + Does: loads scf info from qcschema format dictionary + Input: + qcschema_dict + + Returns: + scf_dict: contains the relevent scf info only + ''' + + # Restricted wfn has schema scf_occupations_a occ of 1 or 0. + # Need to double if rhf/rks/rohf + method = qcschema_dict["keywords"]["scf"]["method"] + if(method == 'rks' or method == 'roks' or method == 'rhf' or method == 'rohf'): + OccFactor = 2.0 + have_beta = False + elif(method == 'uks' or method == 'uhf'): + OccFactor = 1.0 + have_beta = True + elif(method == 'gks' or method == 'ghf'): + OccFactor = 1.0 + have_beta = False + else: + raise RuntimeError('qcschema: cannot determine method..exit') + return + + # need to reshape MO coefficients for PySCF shape. + nao = qcschema_dict["properties"]["calcinfo_nbasis"] + # nmo info often missing + try: + nmo = qcschema_dict["properties"]["calcinfo_nmo"] + except KeyError: + # key not provided..so we make an assumption + # note: assumes nmo=nao which isn't the case if linear dependencies etc. + # ..so may give error when reading coeffs + nmo = nao + assert nmo == nao + + # get the 4 things that PySCF wants + # ...remembering to reshape coeffs and scale occupancies. + e_tot = float( qcschema_dict["properties"]["return_energy"] ) + mo_coeff = np.reshape(qcschema_dict["wavefunction"]["scf_orbitals_a"],(nao,nmo)) + mo_occ = np.array( qcschema_dict["wavefunction"]["scf_occupations_a"] )*OccFactor + mo_energy = np.array( qcschema_dict["wavefunction"]["scf_eigenvalues_a"] ) + if(have_beta): + # for each useful piece of info we need to combine alpha and beta into 2d array, with alpha first + # MO occupations + mo_occ_beta = qcschema_dict["wavefunction"]["scf_occupations_b"] + mo_occ = np.vstack( (mo_occ, mo_occ_beta) ) + # MO coefficients + mo_coeff_beta = np.reshape(qcschema_dict["wavefunction"]["scf_orbitals_b"],(nao,nmo)) + mo_coeff = np.vstack( (mo_coeff,mo_coeff_beta)) + mo_coeff = np.reshape(mo_coeff,(2,nao,nmo)) + # MO energies + mo_energy_beta = np.array( qcschema_dict["wavefunction"]["scf_eigenvalues_b"] ) + mo_energy = np.vstack( (mo_energy, mo_energy_beta) ) + # etot obviously doesn't need manipulation + + # convert to dictionary for PySCF + scf_dic = {'e_tot' : e_tot, + 'mo_energy': mo_energy, + 'mo_occ' : mo_occ, + 'mo_coeff' : mo_coeff} + + return scf_dic + + +def recreate_mol_obj(qcschema_dict,to_Angstrom=False): + ''' + Does: recreates mol object from qcschema format dictionary + Input: + qcschema_dict + to_Angstrom: optional bool to convert geometry to Angstrom (default is Bohr) + + Returns: mol object + ''' + + ## Mol info: ## + PySCF_charge = int( qcschema_dict["molecule"]["molecular_charge"] ) + # PySCF 'spin' is number of unpaired electrons, it will be mult-1 + PySCF_spin = int( qcschema_dict["molecule"]["molecular_multiplicity"] ) - 1 + PySCF_basis = str( qcschema_dict["model"]["basis"] ) + + # Cartesian/Pure basis + PySCF_cart = bool( qcschema_dict["keywords"]["basisSet"]["cartesian"] ) + + # Get molecular structure. + PySCF_atoms = load_qcschema_molecule(qcschema_dict, to_Angstrom,False) + + # Unit Bohr or Angstrom. QCSchema default is Bohr but can change here. + if(to_Angstrom): + units='A' + else: + units='B' + + ## Create mol ## + mol = pyscf.gto.Mole(atom=PySCF_atoms,basis=PySCF_basis,ecp=PySCF_basis, + charge=PySCF_charge,spin=PySCF_spin,cart=PySCF_cart,unit=units) + mol.build(False,False) + + return mol + +def recreate_scf_obj(qcschema_dict,mol): + ''' + Does: recreates scf object from qcschema format dictionary + Input: + qcschema_dict + mol object + + Returns: scf object + ''' + # load info from qcschema needed for scf obj + scf_dict = load_qcschema_scf_info(qcschema_dict) + + # create scf object + method = qcschema_dict["keywords"]["scf"]["method"] + if(method =='rks'): + ks = mol.RKS() + elif(method =='uks'): + ks = mol.UKS() + elif(method =='rhf'): + ks = mol.RHF() + elif(method =='uhf'): + ks = mol.UHF() + elif(method =='gks'): + ks = mol.GKS() + elif(method =='ghf'): + ks = mol.GHF() + else: + raise RuntimeError('qcschema: cannot determine method..exit') + return + + # get functional + if(method == 'rks' or method == 'uks' or method == 'gks'): + functional = qcschema_dict["keywords"]["xcFunctional"]["name"] + ks.xc = functional + + # Load 4 key pieces of info we got from json into SCF object + ks.mo_coeff = scf_dict["mo_coeff"] + ks.mo_energy = scf_dict["mo_energy"] + ks.mo_occ = scf_dict["mo_occ"] + ks.e_tot = scf_dict["e_tot"] + return ks diff --git a/pyscf/tools/test/qcschema_result.json b/pyscf/tools/test/qcschema_result.json new file mode 100644 index 0000000000..35eb80a49b --- /dev/null +++ b/pyscf/tools/test/qcschema_result.json @@ -0,0 +1 @@ +{"id": null, "schema_name": "qcschema_output", "schema_version": 1, "molecule": {"schema_name": "qcschema_molecule", "schema_version": 2, "validated": true, "symbols": ["He", "H"], "geometry": [0.0, 0.0, 0.0, 0.0, 0.0, 1.88972613], "name": "HHe", "molecular_charge": 0.0, "molecular_multiplicity": 2, "fix_com": false, "fix_orientation": false, "provenance": {"creator": "QC software"}, "extras": {}}, "driver": "energy", "model": {"method": "B3LYP", "basis": "def2-svp"}, "keywords": {"taskType": "spe", "basisSet": {"name": "def2-svp", "cartesian": false}, "xcFunctional": {"name": "b3lyp", "gridLevel": 4}, "scf": {"method": "uks", "densityInitMethod": "atom", "maxSteps": 100, "convergeThreshold": 1e-08, "eriTolerance": 1e-12, "damping": 0.0, "dispersion": null, "pcm": null, "requireWaveFunction": true}}, "protocols": {"wavefunction": "all"}, "extras": {}, "provenance": {"creator": "QC software"}, "properties": {"calcinfo_nbasis": 10, "calcinfo_nmo": 10, "calcinfo_nalpha": 2, "calcinfo_nbeta": 1, "calcinfo_natom": 2, "nuclear_repulsion_energy": 1.0583544192617158, "return_energy": -3.3344083971199474, "scf_one_electron_energy": -6.20068395752487, "scf_two_electron_energy": 2.956837407926879, "scf_xc_energy": -1.1489162667836723, "scf_total_energy": -3.3344083971199474, "scf_iterations": 7}, "wavefunction": {"basis": {"name": "def2-svp", "center_data": {"H": {"electron_shells": [{"angular_momentum": [0], 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[-0.7968625274548715, -0.1993696769905374, 0.3768782272555863, 1.1325680233525475, 1.2073166125296246, 1.2073166125296282, 1.5018585999535705, 1.8448212965115054, 1.844821296511509, 2.7797832900888504], "scf_eigenvalues_b": [-0.7568713200450895, -0.006110310191969785, 0.4811024459508577, 1.1603238693197597, 1.2829493745047733, 1.2829493745047762, 1.5837241065869805, 1.9045170841253136, 1.9045170841253143, 2.85511656832174], "scf_occupations_a": [1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "scf_occupations_b": [1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "orbitals_a": "scf_orbitals_a", "orbitals_b": "scf_orbitals_b", "density_a": "scf_density_a", "density_b": "scf_density_b", "fock_a": "scf_fock_a", "fock_b": "scf_fock_b", "eigenvalues_a": "scf_eigenvalues_a", "eigenvalues_b": "scf_eigenvalues_b", "occupations_a": "scf_occupations_a", "occupations_b": "scf_occupations_b"}, "return_result": -3.3344083971199474} diff --git a/pyscf/tools/test/test_qcschema.py b/pyscf/tools/test/test_qcschema.py new file mode 100644 index 0000000000..6dd9eb71cf --- /dev/null +++ b/pyscf/tools/test/test_qcschema.py @@ -0,0 +1,38 @@ +''' + Loads QCSchema format json result and computes dipole moment. + Wavefunction info is in QCSchema json data file. +''' +from os.path import join, abspath +from pyscf.tools.qcschema import * +from pyscf import gto, dft, lib +import numpy as np +import unittest + +class KnownValues(unittest.TestCase): + def test_qcschema_dipole(self): + chkfile = "" + qcschema_json = abspath(join(__file__, "..", "qcschema_result.json")) + + # Load Accelerated DFT output json + qcschema_dict = load_qcschema_json(qcschema_json) + + # Create DFT object + mol = recreate_mol_obj(qcschema_dict) + ks = recreate_scf_obj(qcschema_dict,mol) + + #### Compute Molecular Dipole Moment #### + # First compute density matrix + mo_occ = ks.mo_occ + mo_coeff = ks.mo_coeff + dm = ks.make_rdm1(mo_coeff, mo_occ) + DipMom = ks.dip_moment(ks.mol, dm, unit='Debye') + ############# + + known_dipole = [0.00000, -0.00000, -1.08948] + # check each value individually + for i in range(len(known_dipole)): + self.assertAlmostEqual(known_dipole[i],DipMom[i],delta=1e-4) + +if __name__ == "__main__": + print("Full Tests for qcschema") + unittest.main() From 76a912e3b51d064eff8b67c62be5797df7354ce4 Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Fri, 6 Dec 2024 07:43:13 -0800 Subject: [PATCH 33/35] Adjust TDDFT amplitudes to follow the CIS convention (#2528) * Align the strucure of TDDFT amplitudes with the CIS convention (fix #2246) * Fix x2c.tdscf --- pyscf/pbc/scf/_response_functions.py | 4 + pyscf/pbc/tdscf/krhf.py | 114 ++++----- pyscf/pbc/tdscf/kuhf.py | 351 +++++++++++++++++++++------ pyscf/pbc/tdscf/rhf.py | 22 +- pyscf/pbc/tdscf/test/test_krks.py | 22 +- pyscf/pbc/tdscf/test/test_kuhf.py | 147 +++++++---- pyscf/pbc/tdscf/test/test_kuks.py | 6 +- pyscf/pbc/tdscf/test/test_rks.py | 26 +- pyscf/pbc/tdscf/test/test_uks.py | 26 +- pyscf/pbc/tdscf/uhf.py | 66 +++-- pyscf/tdscf/dhf.py | 123 +++++----- pyscf/tdscf/ghf.py | 134 +++++----- pyscf/tdscf/gks.py | 22 +- pyscf/tdscf/rhf.py | 73 +++--- pyscf/tdscf/rks.py | 20 +- pyscf/tdscf/test/test_tdrks.py | 30 +-- pyscf/tdscf/test/test_tduks.py | 21 +- pyscf/tdscf/uhf.py | 71 +++--- pyscf/tdscf/uks.py | 27 ++- pyscf/x2c/tdscf.py | 74 +++--- 20 files changed, 831 insertions(+), 548 deletions(-) diff --git a/pyscf/pbc/scf/_response_functions.py b/pyscf/pbc/scf/_response_functions.py index 3999ee1e20..2a8ab4f961 100644 --- a/pyscf/pbc/scf/_response_functions.py +++ b/pyscf/pbc/scf/_response_functions.py @@ -64,6 +64,7 @@ def vind(dm1, kshift=0): if hermi == 2: v1 = numpy.zeros_like(dm1) else: + assert kshift == 0 v1 = ni.nr_rks_fxc(cell, mf.grids, mf.xc, dm0, dm1, 0, hermi, rho0, vxc, fxc, kpts, max_memory=max_memory) if hybrid: @@ -81,6 +82,7 @@ def vind(dm1, kshift=0): if hermi == 2: v1 = numpy.zeros_like(dm1) else: + assert kshift == 0 # nr_rks_fxc_st requires alpha of dm1 v1 = numint.nr_rks_fxc_st(ni, cell, mf.grids, mf.xc, dm0, dm1, 0, True, rho0, vxc, fxc, kpts, @@ -100,6 +102,7 @@ def vind(dm1, kshift=0): if hermi == 2: v1 = numpy.zeros_like(dm1) else: + assert kshift == 0 # nr_rks_fxc_st requires alpha of dm1 v1 = numint.nr_rks_fxc_st(ni, cell, mf.grids, mf.xc, dm0, dm1, 0, False, rho0, vxc, fxc, kpts, @@ -154,6 +157,7 @@ def vind(dm1, kshift=0): if hermi == 2: v1 = numpy.zeros_like(dm1) else: + assert kshift == 0 v1 = ni.nr_uks_fxc(cell, mf.grids, mf.xc, dm0, dm1, 0, hermi, rho0, vxc, fxc, kpts, max_memory=max_memory) if not hybrid: diff --git a/pyscf/pbc/tdscf/krhf.py b/pyscf/pbc/tdscf/krhf.py index 9323e877c1..e6adf95576 100644 --- a/pyscf/pbc/tdscf/krhf.py +++ b/pyscf/pbc/tdscf/krhf.py @@ -41,8 +41,8 @@ def get_ab(mf, kshift=0): r'''A and B matrices for TDDFT response function. - A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ia||bj) - B[i,a,j,b] = (ia||jb) + A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ai||jb) + B[i,a,j,b] = (ai||bj) Ref: Chem Phys Lett, 256, 454 @@ -71,20 +71,19 @@ def get_ab(mf, kshift=0): weight = 1./nkpts def add_hf_(a, b, hyb=1): - eri = mf.with_df.ao2mo_7d([orbo,mo,mo,mo], kpts) + eri = mf.with_df.ao2mo_7d([mo,orbo,mo,mo], kpts) eri *= weight - eri = eri.reshape(nkpts,nkpts,nkpts,nocc,nmo,nmo,nmo) + eri = eri.reshape(nkpts,nkpts,nkpts,nmo,nocc,nmo,nmo) for ki, ka in enumerate(kconserv): for kj, kb in enumerate(kconserv): - a[ki,:,:,kj] += numpy.einsum('iabj->iajb', eri[ki,ka,kb,:nocc,nocc:,nocc:,:nocc]) * 2 - a[ki,:,:,kj] -= numpy.einsum('ijba->iajb', eri[ki,kj,kb,:nocc,:nocc,nocc:,nocc:]) * hyb + a[ki,:,:,kj] += numpy.einsum('aijb->iajb', eri[ka,ki,kj,nocc:,:,:nocc,nocc:]) * 2 + a[ki,:,:,kj] -= numpy.einsum('jiab->iajb', eri[kj,ki,ka,:nocc,:,nocc:,nocc:]) * hyb for kb, kj in enumerate(kconserv): - b[ki,:,:,kj] += numpy.einsum('iajb->iajb', eri[ki,ka,kj,:nocc,nocc:,:nocc,nocc:]) * 2 - b[ki,:,:,kj] -= numpy.einsum('ibja->iajb', eri[ki,kb,kj,:nocc,nocc:,:nocc,nocc:]) * hyb + b[ki,:,:,kj] += numpy.einsum('aibj->iajb', eri[ka,ki,kb,nocc:,:,nocc:,:nocc]) * 2 + b[ki,:,:,kj] -= numpy.einsum('ajbi->iajb', eri[ka,kj,kb,nocc:,:,nocc:,:nocc]) * hyb if isinstance(mf, scf.hf.KohnShamDFT): - assert kshift == 0 ni = mf._numint omega, alpha, hyb = ni.rsh_and_hybrid_coeff(mf.xc, cell.spin) @@ -110,10 +109,10 @@ def add_hf_(a, b, hyb=1): rho_o = lib.einsum('krp,kpi->kri', ao, orbo) rho_v = lib.einsum('krp,kpi->kri', ao, orbv) rho_ov = numpy.einsum('kri,kra->kria', rho_o, rho_v) - w_ov = numpy.einsum('kria,r->kria', rho_ov, wfxc) * (2/nkpts) rho_vo = rho_ov.conj()[cmap] - a += lib.einsum('kria,lrjb->kialjb', w_ov, rho_vo) - b += lib.einsum('kria,lrjb->kialjb', w_ov, rho_ov) + w_vo = numpy.einsum('kria,r->kria', rho_vo, wfxc) * (2/nkpts) + a += lib.einsum('kria,lrjb->kialjb', w_vo, rho_ov) + b += lib.einsum('kria,lrjb->kialjb', w_vo, rho_vo) elif xctype == 'GGA': ao_deriv = 1 @@ -126,10 +125,10 @@ def add_hf_(a, b, hyb=1): rho_v = lib.einsum('kxrp,kpi->kxri', ao, orbv) rho_ov = numpy.einsum('kxri,kra->kxria', rho_o, rho_v[:,0]) rho_ov[:,1:4] += numpy.einsum('kri,kxra->kxria', rho_o[:,0], rho_v[:,1:4]) - w_ov = numpy.einsum('xyr,kxria->kyria', wfxc, rho_ov) * (2/nkpts) rho_vo = rho_ov.conj()[cmap] - a += lib.einsum('kxria,lxrjb->kialjb', w_ov, rho_vo) - b += lib.einsum('kxria,lxrjb->kialjb', w_ov, rho_ov) + w_vo = numpy.einsum('xyr,kxria->kyria', wfxc, rho_vo) * (2/nkpts) + a += lib.einsum('kxria,lxrjb->kialjb', w_vo, rho_ov) + b += lib.einsum('kxria,lxrjb->kialjb', w_vo, rho_vo) elif xctype == 'HF': pass @@ -150,10 +149,10 @@ def add_hf_(a, b, hyb=1): rho_ov[:,1:4] += numpy.einsum('kri,kxra->kxria', rho_o[:,0], rho_v[:,1:4]) tau_ov = numpy.einsum('kxri,kxra->kria', rho_o[:,1:4], rho_v[:,1:4]) * .5 rho_ov = numpy.concatenate([rho_ov, tau_ov[:,numpy.newaxis]], axis=1) - w_ov = numpy.einsum('xyr,kxria->kyria', wfxc, rho_ov) * (2/nkpts) rho_vo = rho_ov.conj()[cmap] - a += lib.einsum('kxria,lxrjb->kialjb', w_ov, rho_vo) - b += lib.einsum('kxria,lxrjb->kialjb', w_ov, rho_ov) + w_vo = numpy.einsum('xyr,kxria->kyria', wfxc, rho_vo) * (2/nkpts) + a += lib.einsum('kxria,lxrjb->kialjb', w_vo, rho_ov) + b += lib.einsum('kxria,lxrjb->kialjb', w_vo, rho_vo) else: add_hf_(a, b) @@ -165,7 +164,8 @@ class KTDBase(TDBase): kshift_lst : list of integers Each element in the list is the index of the k-point that represents the transition between k-points in the excitation - coefficients. + coefficients. For excitation amplitude T_{ai}[k] at point k, + the kshift connects orbital i at k and orbital a at k+kshift ''' conv_tol = getattr(__config__, 'pbc_tdscf_rhf_TDA_conv_tol', 1e-4) @@ -233,7 +233,7 @@ def get_ab(self, mf=None, kshift=0): if mf is None: mf = self._scf return get_ab(mf, kshift) - def gen_vind(self, mf, kshift=0): + def gen_vind(self, mf=None, kshift=0): '''Compute Ax Kwargs: @@ -241,6 +241,8 @@ def gen_vind(self, mf, kshift=0): The index of the k-point that represents the transition between k-points in the excitation coefficients. ''' + if mf is None: + mf = self._scf singlet = self.singlet kconserv = get_kconserv_ria(mf.cell, mf.kpts)[kshift] @@ -248,10 +250,11 @@ def gen_vind(self, mf, kshift=0): mo_occ = mf.mo_occ nkpts = len(mo_occ) nao, nmo = mo_coeff[0].shape - occidx = [numpy.where(mo_occ[k]==2)[0] for k in range(nkpts)] - viridx = [numpy.where(mo_occ[k]==0)[0] for k in range(nkpts)] + occidx = [mo_occ[k]==2 for k in range(nkpts)] + viridx = [mo_occ[k]==0 for k in range(nkpts)] orbo = [mo_coeff[k][:,occidx[k]] for k in range(nkpts)] orbv = [mo_coeff[k][:,viridx[k]] for k in range(nkpts)] + dtype = numpy.result_type(*mo_coeff) e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv) hdiag = numpy.hstack([x.ravel() for x in e_ia]) @@ -262,25 +265,25 @@ def gen_vind(self, mf, kshift=0): def vind(zs): nz = len(zs) z1s = [_unpack(z, mo_occ, kconserv) for z in zs] - dmov = numpy.empty((nz,nkpts,nao,nao), dtype=numpy.complex128) + dms = numpy.empty((nz,nkpts,nao,nao), dtype=dtype) for i in range(nz): for k, kp in enumerate(kconserv): # *2 for double occupancy dm1 = z1s[i][k] * 2 - dmov[i,k] = reduce(numpy.dot, (orbo[k], dm1, orbv[kp].conj().T)) + dms[i,kp] = lib.einsum('ov,pv,qo->pq', dm1, orbv[kp], orbo[k].conj()) with lib.temporary_env(mf, exxdiv=None): - v1ao = vresp(dmov, kshift) + v1ao = vresp(dms, kshift) v1s = [] for i in range(nz): dm1 = z1s[i] - v1 = [] + v1 = [None] * nkpts for k, kp in enumerate(kconserv): - v1vo = reduce(numpy.dot, (orbo[k].conj().T, v1ao[i,k], orbv[kp])) - v1vo += e_ia[k] * dm1[k] - v1.append(v1vo.ravel()) + v1mo = lib.einsum('pq,qo,pv->ov', v1ao[i,kp], orbo[k], orbv[kp].conj()) + v1mo += e_ia[k] * dm1[k] + v1[k] = v1mo.ravel() v1s.append( numpy.concatenate(v1) ) - return lib.asarray(v1s).reshape(nz,-1) + return numpy.stack(v1s) return vind, hdiag def init_guess(self, mf, kshift, nstates=None): @@ -357,10 +360,7 @@ def pickeig(w, v, nroots, envs): class TDHF(KTDBase): - @lib.with_doc(get_ab.__doc__) - def get_ab(self, mf=None, kshift=0): - if mf is None: mf = self._scf - return get_ab(mf, kshift) + get_ab = TDA.get_ab def gen_vind(self, mf, kshift=0): ''' @@ -375,10 +375,11 @@ def gen_vind(self, mf, kshift=0): mo_occ = mf.mo_occ nkpts = len(mo_occ) nao, nmo = mo_coeff[0].shape - occidx = [numpy.where(mo_occ[k]==2)[0] for k in range(nkpts)] - viridx = [numpy.where(mo_occ[k]==0)[0] for k in range(nkpts)] + occidx = [mo_occ[k]==2 for k in range(nkpts)] + viridx = [mo_occ[k]==0 for k in range(nkpts)] orbo = [mo_coeff[k][:,occidx[k]] for k in range(nkpts)] orbv = [mo_coeff[k][:,viridx[k]] for k in range(nkpts)] + dtype = numpy.result_type(*mo_coeff) kconserv = numpy.arange(nkpts) e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv) @@ -394,17 +395,17 @@ def vind(xys): nz = len(xys) z1xs = [_unpack(xy[:tot_x], mo_occ, kconserv) for xy in xys] z1ys = [_unpack(xy[tot_x:], mo_occ, kconserv) for xy in xys] - dmov = numpy.zeros((nz,nkpts,nao,nao), dtype=numpy.complex128) + dms = numpy.zeros((nz,nkpts,nao,nao), dtype=dtype) for i in range(nz): for k in range(nkpts): # *2 for double occupancy dmx = z1xs[i][k] * 2 dmy = z1ys[i][k] * 2 - dmov[i,k] += reduce(numpy.dot, (orbo[k], dmx , orbv[k].T.conj())) - dmov[i,k] += reduce(numpy.dot, (orbv[k], dmy.T, orbo[k].T.conj())) + dms[i,k] += lib.einsum('ov,pv,qo->pq', dmx, orbv[k], orbo[k].conj()) + dms[i,k] += lib.einsum('ov,qv,po->pq', dmy, orbv[k].conj(), orbo[k]) with lib.temporary_env(mf, exxdiv=None): - v1ao = vresp(dmov, kshift) # = Xjb + Yjb + v1ao = vresp(dms, kshift) # = Xjb + Yjb v1s = [] for i in range(nz): dmx = z1xs[i] @@ -413,19 +414,19 @@ def vind(xys): v1ys = [0] * nkpts for k in range(nkpts): # AX + BY - # = Xjb + Yjb - # = ( Xjb + Yjb) Cmi* Cna - v1x = reduce(numpy.dot, (orbo[k].T.conj(), v1ao[i,k], orbv[k])) + # = Xjb + Yjb + # = ( Xjb + Yjb) Cma* Cni + v1x = lib.einsum('pq,qo,pv->ov', v1ao[i,k], orbo[k], orbv[k].conj()) # (B*)X + (A*)Y - # = Xjb + Yjb - # = ( Xjb + Yjb) Cma* Cni - v1y = reduce(numpy.dot, (orbv[k].T.conj(), v1ao[i,k], orbo[k])).T + # = Xjb + Yjb + # = ( Xjb + Yjb) Cmi* Cna + v1y = lib.einsum('pq,po,qv->ov', v1ao[i,k], orbo[k].conj(), orbv[k]) v1x += e_ia[k] * dmx[k] - v1y += e_ia[k].conj() * dmy[k] + v1y += e_ia[k] * dmy[k] v1xs[k] += v1x.ravel() v1ys[k] -= v1y.ravel() v1s.append( numpy.concatenate(v1xs + v1ys) ) - return lib.asarray(v1s).reshape(nz,-1) + return numpy.stack(v1s) return vind, hdiag def init_guess(self, mf, kshift, nstates=None): @@ -472,8 +473,10 @@ def pickeig(w, v, nroots, envs): def norm_xy(z, kconserv): x, y = z.reshape(2,-1) - norm = 2*(lib.norm(x)**2 - lib.norm(y)**2) - norm = 1/numpy.sqrt(norm) + norm = lib.norm(x)**2 - lib.norm(y)**2 + if norm < 0: + log.warn('TDDFT amplitudes |X| smaller than |Y|') + norm = abs(.5/norm)**.5 x *= norm y *= norm return _unpack(x, mo_occ, kconserv), _unpack(y, mo_occ, kconserv) @@ -506,14 +509,13 @@ def norm_xy(z, kconserv): RPA = KTDHF = TDHF def _get_e_ia(mo_energy, mo_occ, kconserv=None): - e_ia = [] nkpts = len(mo_occ) + e_ia = [None] * nkpts if kconserv is None: kconserv = numpy.arange(nkpts) - for k in range(nkpts): - kp = kconserv[k] + for k, kp in enumerate(kconserv): moeocc = mo_energy[k][mo_occ[k] > 1e-6] moevir = mo_energy[kp][mo_occ[kp] < 1e-6] - e_ia.append( -moeocc[:,None] + moevir ) + e_ia[k] = -moeocc[:,None] + moevir return e_ia def _unpack(vo, mo_occ, kconserv): @@ -530,5 +532,5 @@ def _unpack(vo, mo_occ, kconserv): scf.khf.KRHF.TDA = lib.class_as_method(KTDA) scf.khf.KRHF.TDHF = lib.class_as_method(KTDHF) -scf.krohf.KROHF.TDA = None -scf.krohf.KROHF.TDHF = None +scf.krohf.KROHF.TDA = NotImplemented +scf.krohf.KROHF.TDHF = NotImplemented diff --git a/pyscf/pbc/tdscf/kuhf.py b/pyscf/pbc/tdscf/kuhf.py index 30e476635b..7f2c88dd90 100644 --- a/pyscf/pbc/tdscf/kuhf.py +++ b/pyscf/pbc/tdscf/kuhf.py @@ -17,23 +17,221 @@ # from functools import reduce -import numpy +import numpy as np from pyscf import lib from pyscf.lib import logger from pyscf.tdscf import uhf from pyscf.tdscf._lr_eig import eigh as lr_eigh, eig as lr_eig from pyscf.pbc import scf from pyscf.pbc.tdscf.krhf import KTDBase, _get_e_ia -from pyscf.pbc.lib.kpts_helper import is_gamma_point, get_kconserv_ria +from pyscf.pbc.lib.kpts_helper import is_gamma_point, get_kconserv_ria, conj_mapping from pyscf.pbc.scf import _response_functions # noqa from pyscf import __config__ REAL_EIG_THRESHOLD = getattr(__config__, 'pbc_tdscf_uhf_TDDFT_pick_eig_threshold', 1e-3) +def get_ab(mf, kshift=0): + r'''A and B matrices for TDDFT response function. + + A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ai||jb) + B[i,a,j,b] = (ai||bj) + + Ref: Chem Phys Lett, 256, 454 + + Kwargs: + kshift : integer + The index of the k-point that represents the transition between + k-points in the excitation coefficients. + ''' + cell = mf.cell + mo_energy = scf.addons.mo_energy_with_exxdiv_none(mf) + mo_a, mo_b = mo = np.asarray(mf.mo_coeff) + mo_occ = np.asarray(mf.mo_occ) + kpts = mf.kpts + nkpts, nao, nmo = mo_a.shape + noccs = np.count_nonzero(mo_occ!=0, axis=2) + nocc = noccs[0,0] + nvir = nmo - nocc + assert np.all(noccs == nocc) + nocc_a = nocc_b = nocc + nvir_a = nvir_b = nvir + orbo_a = mo_a[:,:,:nocc] + orbo_b = mo_b[:,:,:nocc] + orbv_a = mo_a[:,:,nocc:] + orbv_b = mo_b[:,:,nocc:] + + kconserv = get_kconserv_ria(cell, kpts)[kshift] + e_ia_a = np.asarray(_get_e_ia(mo_energy[0], mo_occ[0], kconserv)).astype(mo.dtype) + e_ia_b = np.asarray(_get_e_ia(mo_energy[1], mo_occ[1], kconserv)).astype(mo.dtype) + a_aa = np.diag(e_ia_a.ravel()).reshape(nkpts,nocc_a,nvir_a,nkpts,nocc_a,nvir_a) + a_bb = np.diag(e_ia_b.ravel()).reshape(nkpts,nocc_b,nvir_b,nkpts,nocc_b,nvir_b) + a_ab = np.zeros((nkpts,nocc_a,nvir_a,nkpts,nocc_b,nvir_b), dtype=a_aa.dtype) + b_aa = np.zeros_like(a_aa) + b_bb = np.zeros_like(a_bb) + b_ab = np.zeros_like(a_ab) + a = (a_aa, a_ab, a_bb) + b = (b_aa, b_ab, b_bb) + weight = 1./nkpts + + def add_hf_(a, b, hyb=1): + eri_aa = mf.with_df.ao2mo_7d([mo_a,orbo_a,mo_a,mo_a], kpts) + eri_ab = mf.with_df.ao2mo_7d([mo_a,orbo_a,mo_b,mo_b], kpts) + eri_bb = mf.with_df.ao2mo_7d([mo_b,orbo_b,mo_b,mo_b], kpts) + eri_aa *= weight + eri_ab *= weight + eri_bb *= weight + eri_aa.reshape(nkpts,nkpts,nkpts,nmo,nocc_a,nmo,nmo) + eri_ab.reshape(nkpts,nkpts,nkpts,nmo,nocc_a,nmo,nmo) + eri_bb.reshape(nkpts,nkpts,nkpts,nmo,nocc_b,nmo,nmo) + a_aa, a_ab, a_bb = a + b_aa, b_ab, b_bb = b + + for ki, ka in enumerate(kconserv): + for kj, kb in enumerate(kconserv): + a_aa[ki,:,:,kj] += np.einsum('aijb->iajb', eri_aa[ka,ki,kj,nocc_a:,:,:nocc_a,nocc_a:]) + a_aa[ki,:,:,kj] -= np.einsum('jiab->iajb', eri_aa[kj,ki,ka,:nocc_a,:,nocc_a:,nocc_a:]) * hyb + a_bb[ki,:,:,kj] += np.einsum('aijb->iajb', eri_bb[ka,ki,kj,nocc_b:,:,:nocc_b,nocc_b:]) + a_bb[ki,:,:,kj] -= np.einsum('jiab->iajb', eri_bb[kj,ki,ka,:nocc_b,:,nocc_b:,nocc_b:]) * hyb + a_ab[ki,:,:,kj] += np.einsum('aijb->iajb', eri_ab[ka,ki,kj,nocc_a:,:,:nocc_b,nocc_b:]) + + for kb, kj in enumerate(kconserv): + b_aa[ki,:,:,kj] += np.einsum('aibj->iajb', eri_aa[ka,ki,kb,nocc_a:,:,nocc_a:,:nocc_a]) + b_aa[ki,:,:,kj] -= np.einsum('ajbi->iajb', eri_aa[ka,kj,kb,nocc_a:,:,nocc_a:,:nocc_a]) * hyb + b_bb[ki,:,:,kj] += np.einsum('aibj->iajb', eri_bb[ka,ki,kb,nocc_b:,:,nocc_b:,:nocc_b]) + b_bb[ki,:,:,kj] -= np.einsum('ajbi->iajb', eri_bb[ka,kj,kb,nocc_b:,:,nocc_b:,:nocc_b]) * hyb + b_ab[ki,:,:,kj] += np.einsum('aibj->iajb', eri_ab[ka,ki,kb,nocc_a:,:,nocc_b:,:nocc_b]) + + if isinstance(mf, scf.hf.KohnShamDFT): + ni = mf._numint + omega, alpha, hyb = ni.rsh_and_hybrid_coeff(mf.xc, cell.spin) + + add_hf_(a, b, hyb) + if omega != 0: # For RSH + raise NotImplementedError + + xctype = ni._xc_type(mf.xc) + dm0 = mf.make_rdm1(mo, mo_occ) + make_rho = ni._gen_rho_evaluator(cell, dm0, hermi=1, with_lapl=False)[0] + mem_now = lib.current_memory()[0] + max_memory = max(2000, mf.max_memory*.8-mem_now) + cmap = conj_mapping(cell, kpts) + + if xctype == 'LDA': + ao_deriv = 0 + for ao, _, mask, weight, coords \ + in ni.block_loop(cell, mf.grids, nao, ao_deriv, kpts, None, max_memory): + rho0a = make_rho(0, ao, mask, xctype) + rho0b = make_rho(1, ao, mask, xctype) + rho = (rho0a, rho0b) + fxc = ni.eval_xc_eff(mf.xc, rho, deriv=2, xctype=xctype)[2] + wfxc = fxc[0,0] * weight + + rho_o_a = lib.einsum('krp,kpi->kri', ao, orbo_a) + rho_v_a = lib.einsum('krp,kpi->kri', ao, orbv_a) + rho_o_b = lib.einsum('krp,kpi->kri', ao, orbo_b) + rho_v_b = lib.einsum('krp,kpi->kri', ao, orbv_b) + rho_ov_a = np.einsum('kri,kra->kria', rho_o_a, rho_v_a) + rho_ov_b = np.einsum('kri,kra->kria', rho_o_b, rho_v_b) + rho_vo_a = rho_ov_a.conj()[cmap] + rho_vo_b = rho_ov_b.conj()[cmap] + w_vo_aa = np.einsum('kria,r->kria', rho_vo_a, wfxc[0,0]) * (1/nkpts) + w_vo_ab = np.einsum('kria,r->kria', rho_vo_a, wfxc[0,1]) * (1/nkpts) + w_vo_bb = np.einsum('kria,r->kria', rho_vo_b, wfxc[1,1]) * (1/nkpts) + + a_aa += lib.einsum('kria,lrjb->kialjb', w_vo_aa, rho_ov_a) + b_aa += lib.einsum('kria,lrjb->kialjb', w_vo_aa, rho_vo_a) + + a_ab += lib.einsum('kria,lrjb->kialjb', w_vo_ab, rho_ov_b) + b_ab += lib.einsum('kria,lrjb->kialjb', w_vo_ab, rho_vo_b) + + a_bb += lib.einsum('kria,lrjb->kialjb', w_vo_bb, rho_ov_b) + b_bb += lib.einsum('kria,lrjb->kialjb', w_vo_bb, rho_vo_b) + + elif xctype == 'GGA': + ao_deriv = 1 + for ao, _, mask, weight, coords \ + in ni.block_loop(cell, mf.grids, nao, ao_deriv, kpts, None, max_memory): + rho0a = make_rho(0, ao, mask, xctype) + rho0b = make_rho(1, ao, mask, xctype) + rho = (rho0a, rho0b) + fxc = ni.eval_xc_eff(mf.xc, rho, deriv=2, xctype=xctype)[2] + wfxc = fxc * weight + + rho_o_a = lib.einsum('kxrp,kpi->kxri', ao, orbo_a) + rho_v_a = lib.einsum('kxrp,kpi->kxri', ao, orbv_a) + rho_o_b = lib.einsum('kxrp,kpi->kxri', ao, orbo_b) + rho_v_b = lib.einsum('kxrp,kpi->kxri', ao, orbv_b) + rho_ov_a = np.einsum('kxri,kra->kxria', rho_o_a, rho_v_a[:,0]) + rho_ov_b = np.einsum('kxri,kra->kxria', rho_o_b, rho_v_b[:,0]) + rho_ov_a[:,1:4] += np.einsum('kri,kxra->kxria', rho_o_a[:,0], rho_v_a[:,1:4]) + rho_ov_b[:,1:4] += np.einsum('kri,kxra->kxria', rho_o_b[:,0], rho_v_b[:,1:4]) + rho_vo_a = rho_ov_a.conj()[cmap] + rho_vo_b = rho_ov_b.conj()[cmap] + w_vo_aa = np.einsum('xyr,kxria->kyria', wfxc[0,:,0], rho_vo_a) * (1/nkpts) + w_vo_ab = np.einsum('xyr,kxria->kyria', wfxc[0,:,1], rho_vo_a) * (1/nkpts) + w_vo_bb = np.einsum('xyr,kxria->kyria', wfxc[1,:,1], rho_vo_b) * (1/nkpts) + + a_aa += lib.einsum('kxria,lxrjb->kialjb', w_vo_aa, rho_ov_a) + b_aa += lib.einsum('kxria,lxrjb->kialjb', w_vo_aa, rho_vo_a) + + a_ab += lib.einsum('kxria,lxrjb->kialjb', w_vo_ab, rho_ov_b) + b_ab += lib.einsum('kxria,lxrjb->kialjb', w_vo_ab, rho_vo_b) + + a_bb += lib.einsum('kxria,lxrjb->kialjb', w_vo_bb, rho_ov_b) + b_bb += lib.einsum('kxria,lxrjb->kialjb', w_vo_bb, rho_vo_b) + + elif xctype == 'HF': + pass + + elif xctype == 'NLC': + raise NotImplementedError('NLC') + + elif xctype == 'MGGA': + ao_deriv = 1 + for ao, _, mask, weight, coords \ + in ni.block_loop(cell, mf.grids, nao, ao_deriv, kpts, None, max_memory): + rho0a = make_rho(0, ao, mask, xctype) + rho0b = make_rho(1, ao, mask, xctype) + rho = (rho0a, rho0b) + fxc = ni.eval_xc_eff(mf.xc, rho, deriv=2, xctype=xctype)[2] + wfxc = fxc * weight + + rho_o_a = lib.einsum('kxrp,kpi->kxri', ao, orbo_a) + rho_o_b = lib.einsum('kxrp,kpi->kxri', ao, orbo_b) + rho_v_a = lib.einsum('kxrp,kpi->kxri', ao, orbv_a) + rho_v_b = lib.einsum('kxrp,kpi->kxri', ao, orbv_b) + rho_ov_a = np.einsum('kxri,kra->kxria', rho_o_a, rho_v_a[:,0]) + rho_ov_b = np.einsum('kxri,kra->kxria', rho_o_b, rho_v_b[:,0]) + rho_ov_a[:,1:4] += np.einsum('ri,xra->xria', rho_o_a[:,0], rho_v_a[:,1:4]) + rho_ov_b[:,1:4] += np.einsum('ri,xra->xria', rho_o_b[:,0], rho_v_b[:,1:4]) + tau_ov_a = np.einsum('kxri,kxra->kria', rho_o_a[:,1:4], rho_v_a[:,1:4]) * .5 + tau_ov_b = np.einsum('kxri,kxra->kria', rho_o_b[:,1:4], rho_v_b[:,1:4]) * .5 + rho_ov_a = np.vstack([rho_ov_a, tau_ov_a[:,np.newaxis]]) + rho_ov_b = np.vstack([rho_ov_b, tau_ov_b[:,np.newaxis]]) + rho_vo_a = rho_ov_a.conj()[cmap] + rho_vo_b = rho_ov_b.conj()[cmap] + w_vo_aa = np.einsum('xyr,kxria->kyria', wfxc[0,:,0], rho_vo_a) * (1/nkpts) + w_vo_ab = np.einsum('xyr,kxria->kyria', wfxc[0,:,1], rho_vo_a) * (1/nkpts) + w_vo_bb = np.einsum('xyr,kxria->kyria', wfxc[1,:,1], rho_vo_b) * (1/nkpts) + + a_aa += lib.einsum('kxria,lxrjb->kilajb', w_vo_aa, rho_ov_a) + b_aa += lib.einsum('kxria,lxrjb->kilajb', w_vo_aa, rho_vo_a) + + a_ab += lib.einsum('kxria,lxrjb->kilajb', w_vo_ab, rho_ov_b) + b_ab += lib.einsum('kxria,lxrjb->kilajb', w_vo_ab, rho_vo_b) + + a_bb += lib.einsum('kxria,lxrjb->kilajb', w_vo_bb, rho_ov_b) + b_bb += lib.einsum('kxria,lxrjb->kilajb', w_vo_bb, rho_vo_b) + else: + add_hf_(a, b) + + return a, b + class TDA(KTDBase): def get_ab(self, mf=None, kshift=0): - raise NotImplementedError + if mf is None: mf = self._scf + return get_ab(mf, kshift) def gen_vind(self, mf, kshift=0): '''Compute Ax @@ -44,23 +242,25 @@ def gen_vind(self, mf, kshift=0): k-points in the excitation coefficients. ''' kconserv = get_kconserv_ria(mf.cell, mf.kpts)[kshift] + mo_coeff = mf.mo_coeff mo_occ = mf.mo_occ nkpts = len(mo_occ[0]) nao, nmo = mo_coeff[0][0].shape - occidxa = [numpy.where(mo_occ[0][k]> 0)[0] for k in range(nkpts)] - occidxb = [numpy.where(mo_occ[1][k]> 0)[0] for k in range(nkpts)] - viridxa = [numpy.where(mo_occ[0][k]==0)[0] for k in range(nkpts)] - viridxb = [numpy.where(mo_occ[1][k]==0)[0] for k in range(nkpts)] + occidxa = [mo_occ[0][k]> 0 for k in range(nkpts)] + occidxb = [mo_occ[1][k]> 0 for k in range(nkpts)] + viridxa = [mo_occ[0][k]==0 for k in range(nkpts)] + viridxb = [mo_occ[1][k]==0 for k in range(nkpts)] orboa = [mo_coeff[0][k][:,occidxa[k]] for k in range(nkpts)] orbob = [mo_coeff[1][k][:,occidxb[k]] for k in range(nkpts)] - orbva = [mo_coeff[0][kconserv[k]][:,viridxa[kconserv[k]]] for k in range(nkpts)] - orbvb = [mo_coeff[1][kconserv[k]][:,viridxb[kconserv[k]]] for k in range(nkpts)] + orbva = [mo_coeff[0][k][:,viridxa[k]] for k in range(nkpts)] + orbvb = [mo_coeff[1][k][:,viridxb[k]] for k in range(nkpts)] + dtype = np.result_type(*mo_coeff[0]) moe = scf.addons.mo_energy_with_exxdiv_none(mf) e_ia_a = _get_e_ia(moe[0], mo_occ[0], kconserv) e_ia_b = _get_e_ia(moe[1], mo_occ[1], kconserv) - hdiag = numpy.hstack([x.ravel() for x in (e_ia_a + e_ia_b)]) + hdiag = np.hstack([x.ravel() for x in (e_ia_a + e_ia_b)]) mem_now = lib.current_memory()[0] max_memory = max(2000, self.max_memory*.8-mem_now) @@ -69,32 +269,31 @@ def gen_vind(self, mf, kshift=0): def vind(zs): nz = len(zs) zs = [_unpack(z, mo_occ, kconserv) for z in zs] - dmov = numpy.empty((2,nz,nkpts,nao,nao), dtype=numpy.complex128) + dms = np.empty((2,nz,nkpts,nao,nao), dtype=dtype) for i in range(nz): dm1a, dm1b = zs[i] - for k in range(nkpts): - dmov[0,i,k] = reduce(numpy.dot, (orboa[k], dm1a[k], orbva[k].conj().T)) - dmov[1,i,k] = reduce(numpy.dot, (orbob[k], dm1b[k], orbvb[k].conj().T)) + for k, kp in enumerate(kconserv): + dms[0,i,kp] = lib.einsum('ov,pv,qo->pq', dm1a[k], orbva[kp], orboa[k].conj()) + dms[1,i,kp] = lib.einsum('ov,pv,qo->pq', dm1b[k], orbvb[kp], orbob[k].conj()) with lib.temporary_env(mf, exxdiv=None): - dmov = dmov.reshape(2,nz,nkpts,nao,nao) - v1ao = vresp(dmov, kshift) + v1ao = vresp(dms, kshift) v1ao = v1ao.reshape(2,nz,nkpts,nao,nao) v1s = [] for i in range(nz): dm1a, dm1b = zs[i] - v1as = [] - v1bs = [] - for k in range(nkpts): - v1a = reduce(numpy.dot, (orboa[k].conj().T, v1ao[0,i,k], orbva[k])) - v1b = reduce(numpy.dot, (orbob[k].conj().T, v1ao[1,i,k], orbvb[k])) + v1as = [None] * nkpts + v1bs = [None] * nkpts + for k, kp in enumerate(kconserv): + v1a = lib.einsum('pq,qo,pv->ov', v1ao[0,i,kp], orboa[k], orbva[kp].conj()) + v1b = lib.einsum('pq,qo,pv->ov', v1ao[1,i,kp], orbob[k], orbvb[kp].conj()) v1a += e_ia_a[k] * dm1a[k] v1b += e_ia_b[k] * dm1b[k] - v1as.append(v1a.ravel()) - v1bs.append(v1b.ravel()) - v1s.append( numpy.concatenate(v1as + v1bs) ) - return lib.asarray(v1s).reshape(nz,-1) + v1as[k] = v1a.ravel() + v1bs[k] = v1b.ravel() + v1s.append( np.concatenate(v1as + v1bs) ) + return np.stack(v1s) return vind, hdiag @@ -106,15 +305,15 @@ def init_guess(self, mf, kshift, nstates=None): kconserv = get_kconserv_ria(mf.cell, mf.kpts)[kshift] e_ia_a = _get_e_ia(mo_energy[0], mo_occ[0], kconserv) e_ia_b = _get_e_ia(mo_energy[1], mo_occ[1], kconserv) - e_ia = numpy.hstack([x.ravel() for x in (e_ia_a + e_ia_b)]) + e_ia = np.hstack([x.ravel() for x in (e_ia_a + e_ia_b)]) nov = e_ia.size nstates = min(nstates, nov) - e_threshold = numpy.sort(e_ia)[nstates-1] + e_threshold = np.partition(e_ia, nstates-1)[nstates-1] e_threshold += self.deg_eia_thresh - idx = numpy.where(e_ia <= e_threshold)[0] - x0 = numpy.zeros((idx.size, nov)) + idx = np.where(e_ia <= e_threshold)[0] + x0 = np.zeros((idx.size, nov)) for i, j in enumerate(idx): x0[i, j] = 1 # Koopmans' excitations return x0 @@ -132,7 +331,7 @@ def kernel(self, x0=None): mo_occ = mf.mo_occ def pickeig(w, v, nroots, envs): - idx = numpy.where(w > self.positive_eig_threshold)[0] + idx = np.where(w > self.positive_eig_threshold)[0] return w[idx], v[:,idx], idx log = logger.Logger(self.stdout, self.verbose) @@ -169,8 +368,7 @@ def pickeig(w, v, nroots, envs): class TDHF(KTDBase): - def get_ab(self, mf=None, kshift=0): - raise NotImplementedError + get_ab = TDA.get_ab def gen_vind(self, mf, kshift=0): assert kshift == 0 @@ -179,24 +377,23 @@ def gen_vind(self, mf, kshift=0): mo_occ = mf.mo_occ nkpts = len(mo_occ[0]) nao, nmo = mo_coeff[0][0].shape - occidxa = [numpy.where(mo_occ[0][k]> 0)[0] for k in range(nkpts)] - occidxb = [numpy.where(mo_occ[1][k]> 0)[0] for k in range(nkpts)] - viridxa = [numpy.where(mo_occ[0][k]==0)[0] for k in range(nkpts)] - viridxb = [numpy.where(mo_occ[1][k]==0)[0] for k in range(nkpts)] + occidxa = [mo_occ[0][k]> 0 for k in range(nkpts)] + occidxb = [mo_occ[1][k]> 0 for k in range(nkpts)] + viridxa = [mo_occ[0][k]==0 for k in range(nkpts)] + viridxb = [mo_occ[1][k]==0 for k in range(nkpts)] orboa = [mo_coeff[0][k][:,occidxa[k]] for k in range(nkpts)] orbob = [mo_coeff[1][k][:,occidxb[k]] for k in range(nkpts)] orbva = [mo_coeff[0][k][:,viridxa[k]] for k in range(nkpts)] orbvb = [mo_coeff[1][k][:,viridxb[k]] for k in range(nkpts)] + dtype = np.result_type(*mo_coeff[0]) - kconserv = numpy.arange(nkpts) + kconserv = np.arange(nkpts) moe = scf.addons.mo_energy_with_exxdiv_none(mf) e_ia_a = _get_e_ia(moe[0], mo_occ[0], kconserv) e_ia_b = _get_e_ia(moe[1], mo_occ[1], kconserv) - hdiag = numpy.hstack([x.ravel() for x in (e_ia_a + e_ia_b)]) - hdiag = numpy.hstack((hdiag, -hdiag)) - tot_x_a = sum(x.size for x in e_ia_a) - tot_x_b = sum(x.size for x in e_ia_b) - tot_x = tot_x_a + tot_x_b + hdiag = np.hstack([x.ravel() for x in (e_ia_a + e_ia_b)]) + tot_x = hdiag.size + hdiag = np.hstack((hdiag, -hdiag)) mem_now = lib.current_memory()[0] max_memory = max(2000, self.max_memory*.8-mem_now) @@ -206,21 +403,18 @@ def vind(xys): nz = len(xys) x1s = [_unpack(x[:tot_x], mo_occ, kconserv) for x in xys] y1s = [_unpack(x[tot_x:], mo_occ, kconserv) for x in xys] - dmov = numpy.empty((2,nz,nkpts,nao,nao), dtype=numpy.complex128) + dms = np.empty((2,nz,nkpts,nao,nao), dtype=dtype) for i in range(nz): xa, xb = x1s[i] ya, yb = y1s[i] for k in range(nkpts): - dmx = reduce(numpy.dot, (orboa[k], xa[k] , orbva[k].conj().T)) - dmy = reduce(numpy.dot, (orbva[k], ya[k].T, orboa[k].conj().T)) - dmov[0,i,k] = dmx + dmy - dmx = reduce(numpy.dot, (orbob[k], xb[k] , orbvb[k].conj().T)) - dmy = reduce(numpy.dot, (orbvb[k], yb[k].T, orbob[k].conj().T)) - dmov[1,i,k] = dmx + dmy + dms[0,i,k] = lib.einsum('ov,pv,qo->pq', xa[k], orbva[k], orboa[k].conj()) + dms[1,i,k] = lib.einsum('ov,pv,qo->pq', xb[k], orbvb[k], orbob[k].conj()) + dms[0,i,k] += lib.einsum('ov,qv,po->pq', ya[k], orbva[k].conj(), orboa[k]) + dms[1,i,k] += lib.einsum('ov,qv,po->pq', yb[k], orbvb[k].conj(), orbob[k]) with lib.temporary_env(mf, exxdiv=None): - dmov = dmov.reshape(2,nz,nkpts,nao,nao) - v1ao = vresp(dmov, kshift) + v1ao = vresp(dms, kshift) v1ao = v1ao.reshape(2,nz,nkpts,nao,nao) v1s = [] @@ -232,27 +426,27 @@ def vind(xys): v1ysa = [0] * nkpts v1ysb = [0] * nkpts for k in range(nkpts): - v1xa = reduce(numpy.dot, (orboa[k].conj().T, v1ao[0,i,k], orbva[k])) - v1xb = reduce(numpy.dot, (orbob[k].conj().T, v1ao[1,i,k], orbvb[k])) - v1ya = reduce(numpy.dot, (orbva[k].conj().T, v1ao[0,i,k], orboa[k])).T - v1yb = reduce(numpy.dot, (orbvb[k].conj().T, v1ao[1,i,k], orbob[k])).T + v1xa = lib.einsum('pq,qo,pv->ov', v1ao[0,i,k], orboa[k], orbva[k].conj()) + v1xb = lib.einsum('pq,qo,pv->ov', v1ao[1,i,k], orbob[k], orbvb[k].conj()) + v1ya = lib.einsum('pq,po,qv->ov', v1ao[0,i,k], orboa[k].conj(), orbva[k]) + v1yb = lib.einsum('pq,po,qv->ov', v1ao[1,i,k], orbob[k].conj(), orbvb[k]) v1xa += e_ia_a[k] * xa[k] v1xb += e_ia_b[k] * xb[k] - v1ya += e_ia_a[k].conj() * ya[k] - v1yb += e_ia_b[k].conj() * yb[k] + v1ya += e_ia_a[k] * ya[k] + v1yb += e_ia_b[k] * yb[k] v1xsa[k] += v1xa.ravel() v1xsb[k] += v1xb.ravel() - v1ysa[k] += -v1ya.ravel() - v1ysb[k] += -v1yb.ravel() - v1s.append( numpy.concatenate(v1xsa + v1xsb + v1ysa + v1ysb) ) - return numpy.hstack(v1s).reshape(nz,-1) + v1ysa[k] -= v1ya.ravel() + v1ysb[k] -= v1yb.ravel() + v1s.append( np.concatenate(v1xsa + v1xsb + v1ysa + v1ysb) ) + return np.stack(v1s) return vind, hdiag def init_guess(self, mf, kshift, nstates=None, wfnsym=None): x0 = TDA.init_guess(self, mf, kshift, nstates) - y0 = numpy.zeros_like(x0) - return numpy.hstack([x0, y0]) + y0 = np.zeros_like(x0) + return np.hstack([x0, y0]) get_precond = uhf.TDHF.get_precond @@ -269,14 +463,14 @@ def kernel(self, x0=None): mo_occ = mf.mo_occ real_system = (is_gamma_point(self._scf.kpts) and - self._scf.mo_coeff[0][0].dtype == numpy.double) + self._scf.mo_coeff[0][0].dtype == np.double) if any(k != 0 for k in self.kshift_lst): raise RuntimeError('kshift != 0 for TDHF') # We only need positive eigenvalues def pickeig(w, v, nroots, envs): - realidx = numpy.where((abs(w.imag) < REAL_EIG_THRESHOLD) & + realidx = np.where((abs(w.imag) < REAL_EIG_THRESHOLD) & (w.real > self.positive_eig_threshold))[0] return lib.linalg_helper._eigs_cmplx2real(w, v, realidx, real_system) @@ -305,13 +499,14 @@ def pickeig(w, v, nroots, envs): for i, z in enumerate(x1): xs, ys = z.reshape(2,-1) norm = lib.norm(xs)**2 - lib.norm(ys)**2 - if norm > 0: - norm = 1/numpy.sqrt(norm) - xs *= norm - ys *= norm - e.append(w[i]) - xy.append((_unpack(xs, mo_occ, kconserv), _unpack(ys, mo_occ, kconserv))) - self.e.append( numpy.array(e) ) + if norm < 0: + log.warn('TDDFT amplitudes |X| smaller than |Y|') + norm = abs(norm)**-.5 + xs *= norm + ys *= norm + e.append(w[i]) + xy.append((_unpack(xs, mo_occ, kconserv), _unpack(ys, mo_occ, kconserv))) + self.e.append( np.array(e) ) self.xy.append( xy ) log.timer(self.__class__.__name__, *cpu0) @@ -323,17 +518,17 @@ def _unpack(vo, mo_occ, kconserv): za = [] zb = [] p1 = 0 + no_a_kpts = [np.count_nonzero(occ) for occ in mo_occ[0]] + no_b_kpts = [np.count_nonzero(occ) for occ in mo_occ[1]] for k, occ in enumerate(mo_occ[0]): - no = numpy.count_nonzero(occ > 0) - no1 = numpy.count_nonzero(mo_occ[0][kconserv[k]] > 0) - nv = occ.size - no1 + no = no_a_kpts[k] + nv = occ.size - no_a_kpts[kconserv[k]] p0, p1 = p1, p1 + no * nv za.append(vo[p0:p1].reshape(no,nv)) for k, occ in enumerate(mo_occ[1]): - no = numpy.count_nonzero(occ > 0) - no1 = numpy.count_nonzero(mo_occ[1][kconserv[k]] > 0) - nv = occ.size - no1 + no = no_b_kpts[k] + nv = occ.size - no_b_kpts[kconserv[k]] p0, p1 = p1, p1 + no * nv zb.append(vo[p0:p1].reshape(no,nv)) return za, zb diff --git a/pyscf/pbc/tdscf/rhf.py b/pyscf/pbc/tdscf/rhf.py index 1a787c6640..309154d4fe 100644 --- a/pyscf/pbc/tdscf/rhf.py +++ b/pyscf/pbc/tdscf/rhf.py @@ -29,8 +29,8 @@ def get_ab(mf): r'''A and B matrices for TDDFT response function. - A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ia||bj) - B[i,a,j,b] = (ia||jb) + A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ai||jb) + B[i,a,j,b] = (ai||bj) Ref: Chem Phys Lett, 256, 454 ''' @@ -82,10 +82,10 @@ def add_hf_(a, b, hyb=1): rho_o = lib.einsum('rp,pi->ri', ao, orbo) rho_v = lib.einsum('rp,pi->ri', ao, orbv) rho_ov = np.einsum('ri,ra->ria', rho_o, rho_v) - w_ov = np.einsum('ria,r->ria', rho_ov, wfxc) * 2 rho_vo = rho_ov.conj() - a += lib.einsum('ria,rjb->iajb', w_ov, rho_vo) - b += lib.einsum('ria,rjb->iajb', w_ov, rho_ov) + w_vo = np.einsum('ria,r->ria', rho_vo, wfxc) * 2 + a += lib.einsum('ria,rjb->iajb', w_vo, rho_ov) + b += lib.einsum('ria,rjb->iajb', w_vo, rho_vo) elif xctype == 'GGA': ao_deriv = 1 @@ -98,10 +98,10 @@ def add_hf_(a, b, hyb=1): rho_v = lib.einsum('xrp,pi->xri', ao, orbv) rho_ov = np.einsum('xri,ra->xria', rho_o, rho_v[0]) rho_ov[1:4] += np.einsum('ri,xra->xria', rho_o[0], rho_v[1:4]) - w_ov = np.einsum('xyr,xria->yria', wfxc, rho_ov) * 2 rho_vo = rho_ov.conj() - a += lib.einsum('xria,xrjb->iajb', w_ov, rho_vo) - b += lib.einsum('xria,xrjb->iajb', w_ov, rho_ov) + w_vo = np.einsum('xyr,xria->yria', wfxc, rho_vo) * 2 + a += lib.einsum('xria,xrjb->iajb', w_vo, rho_ov) + b += lib.einsum('xria,xrjb->iajb', w_vo, rho_vo) elif xctype == 'HF': pass @@ -122,10 +122,10 @@ def add_hf_(a, b, hyb=1): rho_ov[1:4] += np.einsum('ri,xra->xria', rho_o[0], rho_v[1:4]) tau_ov = np.einsum('xri,xra->ria', rho_o[1:4], rho_v[1:4]) * .5 rho_ov = np.vstack([rho_ov, tau_ov[np.newaxis]]) - w_ov = np.einsum('xyr,xria->yria', wfxc, rho_ov) * 2 rho_vo = rho_ov.conj() - a += lib.einsum('xria,xrjb->iajb', w_ov, rho_vo) - b += lib.einsum('xria,xrjb->iajb', w_ov, rho_ov) + w_vo = np.einsum('xyr,xria->yria', wfxc, rho_vo) * 2 + a += lib.einsum('xria,xrjb->iajb', w_vo, rho_ov) + b += lib.einsum('xria,xrjb->iajb', w_vo, rho_vo) else: add_hf_(a, b) diff --git a/pyscf/pbc/tdscf/test/test_krks.py b/pyscf/pbc/tdscf/test/test_krks.py index e16737f9c8..1e8ef2860e 100644 --- a/pyscf/pbc/tdscf/test/test_krks.py +++ b/pyscf/pbc/tdscf/test/test_krks.py @@ -19,6 +19,7 @@ from pyscf import __config__ from pyscf.pbc import gto, scf, tdscf, cc from pyscf import gto as molgto, scf as molscf, tdscf as moltdscf +from pyscf.dft import radi from pyscf.pbc.cc.eom_kccsd_rhf import EOMEESinglet from pyscf.data.nist import HARTREE2EV as unitev @@ -37,6 +38,9 @@ def diagonalize(a, b, nroots=4): class DiamondPBE(unittest.TestCase): @classmethod def setUpClass(cls): + cls.original_grids = radi.ATOM_SPECIFIC_TREUTLER_GRIDS + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = False + cell = gto.Cell() cell.verbose = 4 cell.output = '/dev/null' @@ -67,6 +71,7 @@ def setUpClass(cls): @classmethod def tearDownClass(cls): + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = cls.original_grids cls.cell.stdout.close() del cls.cell, cls.mf @@ -78,8 +83,7 @@ def kernel(self, TD, ref, **kwargs): return td def test_tda_singlet(self): - ref = [[7.7172857896, 7.7173222336], - [8.3749594280, 8.3749980463]] + ref = [[7.7172857896, 7.7173222336]] td = self.kernel('TDA', ref) a0, _ = td.get_ab(kshift=0) nk, no, nv = a0.shape[:3] @@ -87,8 +91,7 @@ def test_tda_singlet(self): self.assertAlmostEqual(abs(td.e[0][:2] - eref[:2]).max(), 0, 7) def test_tda_triplet(self): - ref = [[5.7465112548, 5.7465526327], - [6.9888184993, 6.9888609925]] + ref = [[5.7465112548, 5.7465526327]] self.kernel('TDA', ref, singlet=False) def test_tdhf_singlet(self): @@ -106,6 +109,9 @@ def test_tdhf_triplet(self): class DiamondPBE0(unittest.TestCase): @classmethod def setUpClass(cls): + cls.original_grids = radi.ATOM_SPECIFIC_TREUTLER_GRIDS + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = False + cell = gto.Cell() cell.verbose = 4 cell.output = '/dev/null' @@ -130,8 +136,10 @@ def setUpClass(cls): cls.nstates = 5 # make sure first `nstates_test` states are converged cls.nstates_test = 2 + @classmethod def tearDownClass(cls): + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = cls.original_grids cls.cell.stdout.close() del cls.cell, cls.mf @@ -143,8 +151,7 @@ def kernel(self, TD, ref, **kwargs): return td def test_tda_singlet(self): - ref = [[9.3936718451, 9.4874866060], - [10.0697605303, 10.0697862958]] + ref = [[9.3936718451, 9.4874866060]] td = self.kernel('TDA', ref) a0, _ = td.get_ab(kshift=0) nk, no, nv = a0.shape[:3] @@ -152,8 +159,7 @@ def test_tda_singlet(self): self.assertAlmostEqual(abs(td.e[0][:2] - eref[:2]).max(), 0, 8) def test_tda_triplet(self): - ref = [[6.6703797643, 6.6704110631], - [7.4081863259, 7.4082204017]] + ref = [[6.6703797643, 6.6704110631]] self.kernel('TDA', ref, singlet=False) def test_tdhf_singlet(self): diff --git a/pyscf/pbc/tdscf/test/test_kuhf.py b/pyscf/pbc/tdscf/test/test_kuhf.py index 4f306ee6cc..fdca2aa326 100644 --- a/pyscf/pbc/tdscf/test/test_kuhf.py +++ b/pyscf/pbc/tdscf/test/test_kuhf.py @@ -16,59 +16,110 @@ import unittest import numpy as np -from pyscf import __config__ +from pyscf import lib from pyscf.pbc import gto, scf, tdscf from pyscf import gto as molgto, scf as molscf, tdscf as moltdscf from pyscf.data.nist import HARTREE2EV as unitev -class Diamond(unittest.TestCase): - ''' Reproduce KRHF-TDSCF - ''' - @classmethod - def setUpClass(cls): - cell = gto.Cell() - cell.verbose = 4 - cell.output = '/dev/null' - cell.atom = 'C 0 0 0; C 0.8925000000 0.8925000000 0.8925000000' - cell.a = ''' - 1.7850000000 1.7850000000 0.0000000000 - 0.0000000000 1.7850000000 1.7850000000 - 1.7850000000 0.0000000000 1.7850000000 - ''' - cell.pseudo = 'gth-hf-rev' - cell.basis = {'C': [[0, (0.8, 1.0)], - [1, (1.0, 1.0)]]} - cell.precision = 1e-10 - cell.build() - kpts = cell.make_kpts((2,1,1)) - mf = scf.KUHF(cell, kpts=kpts).rs_density_fit(auxbasis='weigend').run() - cls.cell = cell - cls.mf = mf - - cls.nstates = 5 # make sure first `nstates_test` states are converged - cls.nstates_test = 2 - @classmethod - def tearDownClass(cls): - cls.cell.stdout.close() - del cls.cell, cls.mf - - def kernel(self, TD, ref, kshift_lst, **kwargs): - td = TD(self.mf).set(kshift_lst=kshift_lst, - nstates=self.nstates, **kwargs).run() - for kshift,e in enumerate(td.e): - self.assertAlmostEqual(abs(e[:self.nstates_test] * unitev - ref[kshift]).max(), 0, 4) - - def test_tda(self): - # same as lowest roots in Diamond->test_tda_singlet/triplet in test_krhf.py - ref = [[6.4440137833, 7.5317890777], - [7.4264899075, 7.6381352853]] - self.kernel(tdscf.KTDA, ref, np.arange(len(ref))) - - def test_tdhf(self): - # same as lowest roots in Diamond->test_tdhf_singlet/triplet in test_krhf.py - ref = [[5.9794378466, 5.9794378466]] - self.kernel(tdscf.KTDHF, ref, [0]) +def diagonalize(a, b, nroots=4): + a = spin_orbital_block(a) + b = spin_orbital_block(b, True) + abba = np.block([[a , b ], + [-b.conj(),-a.conj()]]) + e = np.linalg.eig(abba)[0] + lowest_e = np.sort(e[e.real > 0].real) + lowest_e = lowest_e[lowest_e > 1e-3][:nroots] + return lowest_e + +def spin_orbital_block(a, symmetric=False): + a_aa, a_ab, a_bb = a + nkpts, nocc_a, nvir_a, _, nocc_b, nvir_b = a_ab.shape + a_aa = a_aa.reshape((nkpts*nocc_a*nvir_a,nkpts*nocc_a*nvir_a)) + a_ab = a_ab.reshape((nkpts*nocc_a*nvir_a,nkpts*nocc_b*nvir_b)) + if symmetric: + a_ba = a_ab.T + else: + a_ba = a_ab.conj().T + a_bb = a_bb.reshape((nkpts*nocc_b*nvir_b,nkpts*nocc_b*nvir_b)) + a = np.block([[a_aa, a_ab], + [a_ba, a_bb]]) + return a + +#class Diamond(unittest.TestCase): +# ''' Reproduce KRHF-TDSCF +# ''' +# @classmethod +# def setUpClass(cls): +# cell = gto.Cell() +# cell.verbose = 4 +# cell.output = '/dev/null' +# cell.atom = 'C 0 0 0; C 0.8925000000 0.8925000000 0.8925000000' +# cell.a = ''' +# 1.7850000000 1.7850000000 0.0000000000 +# 0.0000000000 1.7850000000 1.7850000000 +# 1.7850000000 0.0000000000 1.7850000000 +# ''' +# cell.pseudo = 'gth-hf-rev' +# cell.basis = {'C': [[0, (0.8, 1.0)], +# [1, (1.0, 1.0)]]} +# cell.precision = 1e-10 +# cell.build() +# kpts = cell.make_kpts((2,1,1)) +# mf = scf.KUHF(cell, kpts=kpts).rs_density_fit(auxbasis='weigend').run() +# cls.cell = cell +# cls.mf = mf +# +# cls.nstates = 5 # make sure first `nstates_test` states are converged +# cls.nstates_test = 2 +# @classmethod +# def tearDownClass(cls): +# cls.cell.stdout.close() +# del cls.cell, cls.mf +# +# def kernel(self, TD, ref, kshift_lst, **kwargs): +# td = TD(self.mf).set(kshift_lst=kshift_lst, +# nstates=self.nstates, **kwargs).run() +# for kshift,e in enumerate(td.e): +# self.assertAlmostEqual(abs(e[:self.nstates_test] * unitev - ref[kshift]).max(), 0, 4) +# return td +# +# def test_tda(self): +# # same as lowest roots in Diamond->test_tda_singlet/triplet in test_krhf.py +# ref = [[6.4440137833, 7.5317890777], +# [7.4264899075, 7.6381352853]] +# td = self.kernel(tdscf.KTDA, ref, np.arange(len(ref)), conv_tol=1e-7) +# a0, _ = td.get_ab(kshift=0) +# a0 = spin_orbital_block(a0) +# eref0 = np.linalg.eigvalsh(a0)[:4] +# a1, _ = td.get_ab(kshift=1) +# a1 = spin_orbital_block(a1) +# eref1 = np.linalg.eigvalsh(a1)[:4] +# self.assertAlmostEqual(abs(td.e[0][:2] - eref0[:2]).max(), 0, 5) +# self.assertAlmostEqual(abs(td.e[1][:2] - eref1[:2]).max(), 0, 5) +# +# vind, hdiag = td.gen_vind(td._scf, kshift=0) +# z = a0[:1] +# self.assertAlmostEqual(abs(vind(z) - a0.dot(z[0])).max(), 0, 10) +# vind, hdiag = td.gen_vind(td._scf, kshift=1) +# self.assertAlmostEqual(abs(vind(z) - a1.dot(z[0])).max(), 0, 10) +# +# def test_tdhf(self): +# # same as lowest roots in Diamond->test_tdhf_singlet/triplet in test_krhf.py +# ref = [[5.9794378466, 5.9794378466]] +# td = self.kernel(tdscf.KTDHF, ref, [0]) +# +# a0, b0 = td.get_ab(kshift=0) +# eref0 = diagonalize(a0, b0) +# self.assertAlmostEqual(abs(td.e[0][:4] - eref0[:4]).max(), 0, 5) +# +# a0 = spin_orbital_block(a0) +# b0 = spin_orbital_block(b0, True) +# h = np.block([[ a0 , b0 ], +# [-b0.conj(),-a0.conj()]]) +# z = np.hstack([a0[:1], a0[1:2]]) +# vind, hdiag = td.gen_vind(td._scf, kshift=0) +# self.assertAlmostEqual(abs(vind(z) - h.dot(z[0])).max(), 0, 10) class WaterBigBox(unittest.TestCase): diff --git a/pyscf/pbc/tdscf/test/test_kuks.py b/pyscf/pbc/tdscf/test/test_kuks.py index 15a93792c3..021280727f 100644 --- a/pyscf/pbc/tdscf/test/test_kuks.py +++ b/pyscf/pbc/tdscf/test/test_kuks.py @@ -65,8 +65,7 @@ def kernel(self, TD, ref, **kwargs): def test_tda(self): # same as lowest roots in DiamondPBE->test_tda_singlet/triplet in test_krks.py - ref = [[5.7465112548, 5.7465526327], - [6.9888184993, 6.9888609925]] + ref = [[5.7465112548, 5.7465526327]] self.kernel('TDA', ref, singlet=False) def test_tdhf(self): @@ -117,8 +116,7 @@ def kernel(self, TD, ref, **kwargs): def test_tda(self): # same as lowest roots in DiamondPBE0->test_tda_singlet/triplet in test_krks.py - ref = [[6.6703797643, 6.6704110631], - [7.4081863259, 7.4082204017]] + ref = [[6.6703797643, 6.6704110631]] self.kernel('TDA', ref, singlet=False) def test_tdhf(self): diff --git a/pyscf/pbc/tdscf/test/test_rks.py b/pyscf/pbc/tdscf/test/test_rks.py index 4be1045424..0e3867eb04 100644 --- a/pyscf/pbc/tdscf/test/test_rks.py +++ b/pyscf/pbc/tdscf/test/test_rks.py @@ -18,6 +18,7 @@ import numpy as np from pyscf import __config__ from pyscf import gto as molgto, scf as molscf, tdscf as moltdscf +from pyscf.dft import radi from pyscf.pbc import gto, scf, tdscf from pyscf.data.nist import HARTREE2EV as unitev @@ -33,9 +34,12 @@ def diagonalize(a, b, nroots=4): lowest_e = lowest_e[lowest_e > 1e-3][:nroots] return lowest_e -class DiamondPBE(unittest.TestCase): +class Diamond(unittest.TestCase): @classmethod def setUpClass(cls): + cls.original_grids = radi.ATOM_SPECIFIC_TREUTLER_GRIDS + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = False + cell = gto.Cell() cell.verbose = 4 cell.output = '/dev/null' @@ -59,8 +63,10 @@ def setUpClass(cls): cls.nstates = 5 # make sure first `nstates_test` states are converged cls.nstates_test = 2 + @classmethod def tearDownClass(cls): + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = cls.original_grids cls.cell.stdout.close() del cls.cell, cls.mf @@ -96,6 +102,9 @@ def test_tddft_triplet(self): class DiamondPBEShifted(unittest.TestCase): @classmethod def setUpClass(cls): + cls.original_grids = radi.ATOM_SPECIFIC_TREUTLER_GRIDS + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = False + cell = gto.Cell() cell.verbose = 4 cell.output = '/dev/null' @@ -121,8 +130,10 @@ def setUpClass(cls): cls.nstates = 5 # make sure first `nstates_test` states are converged cls.nstates_test = 2 + @classmethod def tearDownClass(cls): + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = cls.original_grids cls.cell.stdout.close() del cls.cell, cls.mf @@ -152,6 +163,9 @@ class WaterBigBoxPBE(unittest.TestCase): ''' @classmethod def setUpClass(cls): + cls.original_grids = radi.ATOM_SPECIFIC_TREUTLER_GRIDS + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = False + cell = gto.Cell() cell.verbose = 4 cell.output = '/dev/null' @@ -184,6 +198,7 @@ def setUpClass(cls): @classmethod def tearDownClass(cls): + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = cls.original_grids cls.cell.stdout.close() cls.mol.stdout.close() del cls.cell, cls.mf @@ -212,6 +227,9 @@ def test_tddft_triplet(self): class DiamondPBE0(unittest.TestCase): @classmethod def setUpClass(cls): + cls.original_grids = radi.ATOM_SPECIFIC_TREUTLER_GRIDS + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = False + cell = gto.Cell() cell.verbose = 4 cell.output = '/dev/null' @@ -235,8 +253,10 @@ def setUpClass(cls): cls.nstates = 5 # make sure first `nstates_test` states are converged cls.nstates_test = 2 + @classmethod def tearDownClass(cls): + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = cls.original_grids cls.cell.stdout.close() del cls.cell, cls.mf @@ -274,6 +294,9 @@ class WaterBigBoxPBE0(unittest.TestCase): ''' @classmethod def setUpClass(cls): + cls.original_grids = radi.ATOM_SPECIFIC_TREUTLER_GRIDS + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = False + cell = gto.Cell() cell.verbose = 4 cell.output = '/dev/null' @@ -306,6 +329,7 @@ def setUpClass(cls): @classmethod def tearDownClass(cls): + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = cls.original_grids cls.cell.stdout.close() cls.mol.stdout.close() del cls.cell, cls.mf diff --git a/pyscf/pbc/tdscf/test/test_uks.py b/pyscf/pbc/tdscf/test/test_uks.py index 6c232bd975..09828bbf7c 100644 --- a/pyscf/pbc/tdscf/test/test_uks.py +++ b/pyscf/pbc/tdscf/test/test_uks.py @@ -18,6 +18,7 @@ import numpy as np from pyscf import __config__ from pyscf import gto as molgto, scf as molscf, tdscf as moltdscf +from pyscf.dft import radi from pyscf.pbc import gto, scf, tdscf from pyscf.data.nist import HARTREE2EV as unitev @@ -32,10 +33,10 @@ def diagonalize(a, b, nroots=4): b_aa = b_aa.reshape((nocc_a*nvir_a,nocc_a*nvir_a)) b_ab = b_ab.reshape((nocc_a*nvir_a,nocc_b*nvir_b)) b_bb = b_bb.reshape((nocc_b*nvir_b,nocc_b*nvir_b)) - a = np.block([[ a_aa , a_ab], - [ a_ab.T, a_bb]]) - b = np.block([[ b_aa , b_ab], - [ b_ab.T, b_bb]]) + a = np.block([[ a_aa , a_ab], + [ a_ab.T.conj(), a_bb]]) + b = np.block([[ b_aa , b_ab], + [ b_ab.T.conj(), b_bb]]) abba = np.block([[a , b ], [-b.conj(),-a.conj()]]) e = np.linalg.eig(abba)[0] @@ -48,6 +49,9 @@ class DiamondM06(unittest.TestCase): ''' @classmethod def setUpClass(cls): + cls.original_grids = radi.ATOM_SPECIFIC_TREUTLER_GRIDS + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = False + cell = gto.Cell() cell.verbose = 4 cell.output = '/dev/null' @@ -70,8 +74,10 @@ def setUpClass(cls): cls.nstates = 5 # make sure first `nstates_test` states are converged cls.nstates_test = 2 + @classmethod def tearDownClass(cls): + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = cls.original_grids cls.cell.stdout.close() del cls.cell, cls.mf @@ -107,6 +113,9 @@ class WaterBigBoxPBE(unittest.TestCase): ''' @classmethod def setUpClass(cls): + cls.original_grids = radi.ATOM_SPECIFIC_TREUTLER_GRIDS + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = False + cell = gto.Cell() cell.verbose = 4 cell.output = '/dev/null' @@ -140,6 +149,7 @@ def setUpClass(cls): @classmethod def tearDownClass(cls): + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = cls.original_grids cls.cell.stdout.close() cls.mol.stdout.close() del cls.cell, cls.mf @@ -163,6 +173,9 @@ class DiamondPBE0(unittest.TestCase): ''' @classmethod def setUpClass(cls): + cls.original_grids = radi.ATOM_SPECIFIC_TREUTLER_GRIDS + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = False + cell = gto.Cell() cell.verbose = 4 cell.output = '/dev/null' @@ -189,6 +202,7 @@ def setUpClass(cls): @classmethod def tearDownClass(cls): + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = cls.original_grids cls.cell.stdout.close() del cls.cell, cls.mf @@ -225,6 +239,9 @@ class WaterBigBoxPBE0(unittest.TestCase): ''' @classmethod def setUpClass(cls): + cls.original_grids = radi.ATOM_SPECIFIC_TREUTLER_GRIDS + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = False + cell = gto.Cell() cell.verbose = 4 cell.output = '/dev/null' @@ -258,6 +275,7 @@ def setUpClass(cls): @classmethod def tearDownClass(cls): + radi.ATOM_SPECIFIC_TREUTLER_GRIDS = cls.original_grids cls.cell.stdout.close() cls.mol.stdout.close() del cls.cell, cls.mf diff --git a/pyscf/pbc/tdscf/uhf.py b/pyscf/pbc/tdscf/uhf.py index ec8b86977e..db59b930cc 100644 --- a/pyscf/pbc/tdscf/uhf.py +++ b/pyscf/pbc/tdscf/uhf.py @@ -26,8 +26,8 @@ def get_ab(mf): r'''A and B matrices for TDDFT response function. - A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ia||bj) - B[i,a,j,b] = (ia||jb) + A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ai||jb) + B[i,a,j,b] = (ai||bj) Spin symmetry is considered in the returned A, B lists. List A has three items: (A_aaaa, A_aabb, A_bbbb). A_bbaa = A_aabb.transpose(2,3,0,1). @@ -58,8 +58,8 @@ def get_ab(mf): nmo_a = nocc_a + nvir_a nmo_b = nocc_b + nvir_b - e_ia_a = (mo_energy[0][viridx_a,None] - mo_energy[0][occidx_a]).T - e_ia_b = (mo_energy[1][viridx_b,None] - mo_energy[1][occidx_b]).T + e_ia_a = mo_energy[0][viridx_a] - mo_energy[0][occidx_a,None] + e_ia_b = mo_energy[1][viridx_b] - mo_energy[1][occidx_b,None] a_aa = np.diag(e_ia_a.ravel()).reshape(nocc_a,nvir_a,nocc_a,nvir_a) a_bb = np.diag(e_ia_b.ravel()).reshape(nocc_b,nvir_b,nocc_b,nvir_b) a_ab = np.zeros((nocc_a,nvir_a,nocc_b,nvir_b)) @@ -124,18 +124,18 @@ def add_hf_(a, b, hyb=1): rho_ov_b = np.einsum('ri,ra->ria', rho_o_b, rho_v_b) rho_vo_a = rho_ov_a.conj() rho_vo_b = rho_ov_b.conj() - w_ov_aa = np.einsum('ria,r->ria', rho_ov_a, wfxc[0,0]) - w_ov_ab = np.einsum('ria,r->ria', rho_ov_a, wfxc[0,1]) - w_ov_bb = np.einsum('ria,r->ria', rho_ov_b, wfxc[1,1]) + w_vo_aa = np.einsum('ria,r->ria', rho_vo_a, wfxc[0,0]) + w_vo_ab = np.einsum('ria,r->ria', rho_vo_a, wfxc[0,1]) + w_vo_bb = np.einsum('ria,r->ria', rho_vo_b, wfxc[1,1]) - a_aa += lib.einsum('ria,rjb->iajb', w_ov_aa, rho_vo_a) - b_aa += lib.einsum('ria,rjb->iajb', w_ov_aa, rho_ov_a) + a_aa += lib.einsum('ria,rjb->iajb', w_vo_aa, rho_ov_a) + b_aa += lib.einsum('ria,rjb->iajb', w_vo_aa, rho_vo_a) - a_ab += lib.einsum('ria,rjb->iajb', w_ov_ab, rho_vo_b) - b_ab += lib.einsum('ria,rjb->iajb', w_ov_ab, rho_ov_b) + a_ab += lib.einsum('ria,rjb->iajb', w_vo_ab, rho_ov_b) + b_ab += lib.einsum('ria,rjb->iajb', w_vo_ab, rho_vo_b) - a_bb += lib.einsum('ria,rjb->iajb', w_ov_bb, rho_vo_b) - b_bb += lib.einsum('ria,rjb->iajb', w_ov_bb, rho_ov_b) + a_bb += lib.einsum('ria,rjb->iajb', w_vo_bb, rho_ov_b) + b_bb += lib.einsum('ria,rjb->iajb', w_vo_bb, rho_vo_b) elif xctype == 'GGA': ao_deriv = 1 @@ -156,18 +156,18 @@ def add_hf_(a, b, hyb=1): rho_ov_b[1:4] += np.einsum('ri,xra->xria', rho_o_b[0], rho_v_b[1:4]) rho_vo_a = rho_ov_a.conj() rho_vo_b = rho_ov_b.conj() - w_ov_aa = np.einsum('xyr,xria->yria', wfxc[0,:,0], rho_ov_a) - w_ov_ab = np.einsum('xyr,xria->yria', wfxc[0,:,1], rho_ov_a) - w_ov_bb = np.einsum('xyr,xria->yria', wfxc[1,:,1], rho_ov_b) + w_vo_aa = np.einsum('xyr,xria->yria', wfxc[0,:,0], rho_vo_a) + w_vo_ab = np.einsum('xyr,xria->yria', wfxc[0,:,1], rho_vo_a) + w_vo_bb = np.einsum('xyr,xria->yria', wfxc[1,:,1], rho_vo_b) - a_aa += lib.einsum('xria,xrjb->iajb', w_ov_aa, rho_vo_a) - b_aa += lib.einsum('xria,xrjb->iajb', w_ov_aa, rho_ov_a) + a_aa += lib.einsum('xria,xrjb->iajb', w_vo_aa, rho_ov_a) + b_aa += lib.einsum('xria,xrjb->iajb', w_vo_aa, rho_vo_a) - a_ab += lib.einsum('xria,xrjb->iajb', w_ov_ab, rho_vo_b) - b_ab += lib.einsum('xria,xrjb->iajb', w_ov_ab, rho_ov_b) + a_ab += lib.einsum('xria,xrjb->iajb', w_vo_ab, rho_ov_b) + b_ab += lib.einsum('xria,xrjb->iajb', w_vo_ab, rho_vo_b) - a_bb += lib.einsum('xria,xrjb->iajb', w_ov_bb, rho_vo_b) - b_bb += lib.einsum('xria,xrjb->iajb', w_ov_bb, rho_ov_b) + a_bb += lib.einsum('xria,xrjb->iajb', w_vo_bb, rho_ov_b) + b_bb += lib.einsum('xria,xrjb->iajb', w_vo_bb, rho_vo_b) elif xctype == 'HF': pass @@ -198,18 +198,18 @@ def add_hf_(a, b, hyb=1): rho_ov_b = np.vstack([rho_ov_b, tau_ov_b[np.newaxis]]) rho_vo_a = rho_ov_a.conj() rho_vo_b = rho_ov_b.conj() - w_ov_aa = np.einsum('xyr,xria->yria', wfxc[0,:,0], rho_ov_a) - w_ov_ab = np.einsum('xyr,xria->yria', wfxc[0,:,1], rho_ov_a) - w_ov_bb = np.einsum('xyr,xria->yria', wfxc[1,:,1], rho_ov_b) + w_vo_aa = np.einsum('xyr,xria->yria', wfxc[0,:,0], rho_vo_a) + w_vo_ab = np.einsum('xyr,xria->yria', wfxc[0,:,1], rho_vo_a) + w_vo_bb = np.einsum('xyr,xria->yria', wfxc[1,:,1], rho_vo_b) - a_aa += lib.einsum('xria,xrjb->iajb', w_ov_aa, rho_vo_a) - b_aa += lib.einsum('xria,xrjb->iajb', w_ov_aa, rho_ov_a) + a_aa += lib.einsum('xria,xrjb->iajb', w_vo_aa, rho_ov_a) + b_aa += lib.einsum('xria,xrjb->iajb', w_vo_aa, rho_vo_a) - a_ab += lib.einsum('xria,xrjb->iajb', w_ov_ab, rho_vo_b) - b_ab += lib.einsum('xria,xrjb->iajb', w_ov_ab, rho_ov_b) + a_ab += lib.einsum('xria,xrjb->iajb', w_vo_ab, rho_ov_b) + b_ab += lib.einsum('xria,xrjb->iajb', w_vo_ab, rho_vo_b) - a_bb += lib.einsum('xria,xrjb->iajb', w_ov_bb, rho_vo_b) - b_bb += lib.einsum('xria,xrjb->iajb', w_ov_bb, rho_ov_b) + a_bb += lib.einsum('xria,xrjb->iajb', w_vo_bb, rho_ov_b) + b_bb += lib.einsum('xria,xrjb->iajb', w_vo_bb, rho_vo_b) else: add_hf_(a, b) @@ -234,9 +234,7 @@ def get_ab(self, mf=None): class TDHF(TDBase): - def get_ab(self, mf=None): - if mf is None: mf = self._scf - return get_ab(mf) + get_ab = TDA.get_ab singlet = None diff --git a/pyscf/tdscf/dhf.py b/pyscf/tdscf/dhf.py index 00cf71a06a..30ccf5cf63 100644 --- a/pyscf/tdscf/dhf.py +++ b/pyscf/tdscf/dhf.py @@ -36,6 +36,7 @@ def gen_tda_operation(mf, fock_ao=None): '''A x ''' + assert fock_ao is None mo_coeff = mf.mo_coeff mo_energy = mf.mo_energy mo_occ = mf.mo_occ @@ -49,13 +50,7 @@ def gen_tda_operation(mf, fock_ao=None): orbv = mo_coeff[:,viridx] orbo = mo_coeff[:,occidx] - if fock_ao is None: - e_ia = hdiag = mo_energy[viridx] - mo_energy[occidx,None] - else: - fock = reduce(numpy.dot, (mo_coeff.conj().T, fock_ao, mo_coeff)) - foo = fock[occidx[:,None],occidx] - fvv = fock[viridx[:,None],viridx] - hdiag = fvv.diagonal() - foo.diagonal()[:,None] + e_ia = hdiag = mo_energy[viridx] - mo_energy[occidx,None] hdiag = hdiag.ravel() mo_coeff = numpy.asarray(numpy.hstack((orbo,orbv)), order='F') @@ -63,15 +58,11 @@ def gen_tda_operation(mf, fock_ao=None): def vind(zs): zs = numpy.asarray(zs).reshape(-1,nocc,nvir) - dmov = lib.einsum('xov,qv,po->xpq', zs, orbv.conj(), orbo) - v1ao = vresp(dmov) - v1ov = lib.einsum('xpq,po,qv->xov', v1ao, orbo.conj(), orbv) - if fock_ao is None: - v1ov += numpy.einsum('xia,ia->xia', zs, e_ia) - else: - v1ov += lib.einsum('xqs,sp->xqp', zs, fvv) - v1ov -= lib.einsum('xpr,sp->xsr', zs, foo) - return v1ov.reshape(v1ov.shape[0], -1) + dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()) + v1ao = vresp(dms) + v1mo = lib.einsum('xpq,qo,pv->xov', v1ao, orbo, orbv.conj()) + v1mo += numpy.einsum('xia,ia->xia', zs, e_ia) + return v1mo.reshape(v1mo.shape[0], -1) return vind, hdiag gen_tda_hop = gen_tda_operation @@ -79,8 +70,8 @@ def vind(zs): def get_ab(mf, mo_energy=None, mo_coeff=None, mo_occ=None): r'''A and B matrices for TDDFT response function. - A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ia||bj) - B[i,a,j,b] = (ia||jb) + A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ai||jb) + B[i,a,j,b] = (ai||bj) ''' if mo_energy is None: mo_energy = mf.mo_energy if mo_coeff is None: mo_coeff = mf.mo_coeff @@ -103,7 +94,7 @@ def get_ab(mf, mo_energy=None, mo_coeff=None, mo_occ=None): orboL = moL[:,:nocc] orboS = moS[:,:nocc] - e_ia = lib.direct_sum('a-i->ia', mo_energy[viridx], mo_energy[occidx]) + e_ia = mo_energy[viridx] - mo_energy[occidx,None] a = numpy.diag(e_ia.ravel()).reshape(nocc,nvir,nocc,nvir) b = numpy.zeros_like(a) @@ -114,10 +105,10 @@ def add_hf_(a, b, hyb=1): eri_mo+= ao2mo.kernel(mol, [moS, moS, orboL, moL], intor='int2e_spsp1_spinor').T eri_mo = eri_mo.reshape(nocc,nmo,nmo,nmo) - a = a + numpy.einsum('iabj->iajb', eri_mo[:nocc,nocc:,nocc:,:nocc]) - a = a - numpy.einsum('ijba->iajb', eri_mo[:nocc,:nocc,nocc:,nocc:]) * hyb - b = b + numpy.einsum('iajb->iajb', eri_mo[:nocc,nocc:,:nocc,nocc:]) - b = b - numpy.einsum('jaib->iajb', eri_mo[:nocc,nocc:,:nocc,nocc:]) * hyb + a = a + numpy.einsum('iabj->iajb', eri_mo[:nocc,nocc:,nocc:,:nocc].conj()) + a = a - numpy.einsum('ijba->iajb', eri_mo[:nocc,:nocc,nocc:,nocc:].conj()) * hyb + b = b + numpy.einsum('iajb->iajb', eri_mo[:nocc,nocc:,:nocc,nocc:].conj()) + b = b - numpy.einsum('jaib->iajb', eri_mo[:nocc,nocc:,:nocc,nocc:].conj()) * hyb return a, b if isinstance(mf, scf.hf.KohnShamDFT): @@ -186,9 +177,9 @@ def addLS(rhoL, rhoS): rhoS_ov = ud2tm(rhoS_ov_aa, rhoS_ov_ab, rhoS_ov_ba, rhoS_ov_bb) rho_ov = addLS(rhoL_ov, rhoS_ov) rho_vo = rho_ov.conj() - w_ov = numpy.einsum('tsr,tria->sria', wfxc, rho_ov) - a += lib.einsum('sria,srjb->iajb', w_ov, rho_vo) - b += lib.einsum('sria,srjb->iajb', w_ov, rho_ov) + w_vo = numpy.einsum('tsr,tria->sria', wfxc, rho_vo) + a += lib.einsum('sria,srjb->iajb', w_vo, rho_ov) + b += lib.einsum('sria,srjb->iajb', w_vo, rho_vo) elif ni.collinear[0] == 'c': rho = ni.eval_rho(mol, ao, dm0, mask, xctype, hermi=1, with_lapl=False) fxc = ni.eval_xc_eff(mf.xc, rho, deriv=2)[2] @@ -202,19 +193,19 @@ def addLS(rhoL, rhoS): rhoL_vo_b = rhoL_ov_b.conj() rhoS_vo_a = rhoS_ov_a.conj() rhoS_vo_b = rhoS_ov_b.conj() - w_ov = wv_a[:,:,None,None] * rhoL_ov_a - w_ov += wv_b[:,:,None,None] * rhoL_ov_b - w_ov += wv_b[:,:,None,None] * rhoS_ov_a # for beta*Sigma - w_ov += wv_a[:,:,None,None] * rhoS_ov_b - wa_ov, wb_ov = w_ov - a += lib.einsum('ria,rjb->iajb', wa_ov, rhoL_vo_a) - a += lib.einsum('ria,rjb->iajb', wb_ov, rhoL_vo_b) - a += lib.einsum('ria,rjb->iajb', wb_ov, rhoS_vo_a) - a += lib.einsum('ria,rjb->iajb', wa_ov, rhoS_vo_b) - b += lib.einsum('ria,rjb->iajb', wa_ov, rhoL_ov_a) - b += lib.einsum('ria,rjb->iajb', wb_ov, rhoL_ov_b) - b += lib.einsum('ria,rjb->iajb', wb_ov, rhoS_ov_a) - b += lib.einsum('ria,rjb->iajb', wa_ov, rhoS_ov_b) + w_vo = wv_a[:,:,None,None] * rhoL_vo_a + w_vo += wv_b[:,:,None,None] * rhoL_vo_b + w_vo += wv_b[:,:,None,None] * rhoS_vo_a # for beta*Sigma + w_vo += wv_a[:,:,None,None] * rhoS_vo_b + wa_vo, wb_vo = w_vo + a += lib.einsum('ria,rjb->iajb', wa_vo, rhoL_ov_a) + a += lib.einsum('ria,rjb->iajb', wb_vo, rhoL_ov_b) + a += lib.einsum('ria,rjb->iajb', wb_vo, rhoS_ov_a) + a += lib.einsum('ria,rjb->iajb', wa_vo, rhoS_ov_b) + b += lib.einsum('ria,rjb->iajb', wa_vo, rhoL_vo_a) + b += lib.einsum('ria,rjb->iajb', wb_vo, rhoL_vo_b) + b += lib.einsum('ria,rjb->iajb', wb_vo, rhoS_vo_a) + b += lib.einsum('ria,rjb->iajb', wa_vo, rhoS_vo_b) else: raise NotImplementedError(ni.collinear) @@ -249,9 +240,9 @@ def addLS(rhoL, rhoS): rhoS_ov = ud2tm(rhoS_ov_aa, rhoS_ov_ab, rhoS_ov_ba, rhoS_ov_bb) rho_ov = addLS(rhoL_ov, rhoS_ov) rho_vo = rho_ov.conj() - w_ov = numpy.einsum('txsyr,txria->syria', wfxc, rho_ov) - a += lib.einsum('syria,syrjb->iajb', w_ov, rho_vo) - b += lib.einsum('syria,syrjb->iajb', w_ov, rho_ov) + w_vo = numpy.einsum('txsyr,txria->syria', wfxc, rho_vo) + a += lib.einsum('syria,syrjb->iajb', w_vo, rho_ov) + b += lib.einsum('syria,syrjb->iajb', w_vo, rho_vo) elif ni.collinear[0] == 'c': rho = ni.eval_rho(mol, ao, dm0, mask, xctype, hermi=1, with_lapl=False) fxc = ni.eval_xc_eff(mf.xc, rho, deriv=2)[2] @@ -271,9 +262,9 @@ def addLS(rhoL, rhoS): rhoS_ov[1] *= -1 rho_ov = rhoL_ov + rhoS_ov rho_vo = rho_ov.conj() - w_ov = numpy.einsum('txsyr,txria->syria', wfxc, rho_ov) - a += lib.einsum('syria,syrjb->iajb', w_ov, rho_vo) - b += lib.einsum('syria,syrjb->iajb', w_ov, rho_ov) + w_vo = numpy.einsum('txsyr,txria->syria', wfxc, rho_vo) + a += lib.einsum('syria,syrjb->iajb', w_vo, rho_ov) + b += lib.einsum('syria,syrjb->iajb', w_vo, rho_vo) else: raise NotImplementedError(ni.collinear) @@ -330,9 +321,9 @@ def addLS(rhoL, rhoS): rhoS_ov = ud2tm(rhoS_ov_aa, rhoS_ov_ab, rhoS_ov_ba, rhoS_ov_bb) rho_ov = addLS(rhoL_ov, rhoS_ov) rho_vo = rho_ov.conj() - w_ov = numpy.einsum('txsyr,txria->syria', wfxc, rho_ov) - a += lib.einsum('syria,syrjb->iajb', w_ov, rho_vo) - b += lib.einsum('syria,syrjb->iajb', w_ov, rho_ov) + w_vo = numpy.einsum('txsyr,txria->syria', wfxc, rho_vo) + a += lib.einsum('syria,syrjb->iajb', w_vo, rho_ov) + b += lib.einsum('syria,syrjb->iajb', w_vo, rho_vo) elif ni.collinear[0] == 'c': rho = ni.eval_rho(mol, ao, dm0, mask, xctype, hermi=1, with_lapl=False) fxc = ni.eval_xc_eff(mf.xc, rho, deriv=2)[2] @@ -360,9 +351,9 @@ def addLS(rhoL, rhoS): rhoS_ov[1] *= -1 rho_ov = rhoL_ov + rhoS_ov rho_vo = rho_ov.conj() - w_ov = numpy.einsum('txsyr,txria->syria', wfxc, rho_ov) - a += lib.einsum('syria,syrjb->iajb', w_ov, rho_vo) - b += lib.einsum('syria,syrjb->iajb', w_ov, rho_ov) + w_vo = numpy.einsum('txsyr,txria->syria', wfxc, rho_vo) + a += lib.einsum('syria,syrjb->iajb', w_vo, rho_ov) + b += lib.einsum('syria,syrjb->iajb', w_vo, rho_vo) else: raise NotImplementedError(ni.collinear) @@ -500,24 +491,24 @@ def gen_tdhf_operation(mf, fock_ao=None): def vind(xys): xys = numpy.asarray(xys).reshape(-1,2,nocc,nvir) xs, ys = xys.transpose(1,0,2,3) - dms = lib.einsum('xov,qv,po->xpq', xs, orbv.conj(), orbo) - dms += lib.einsum('xov,pv,qo->xpq', ys, orbv, orbo.conj()) - v1ao = vresp(dms) # = Xjb + Yjb - # A ~= , B = + dms = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()) + dms += lib.einsum('xov,qv,po->xpq', ys, orbv.conj(), orbo) + v1ao = vresp(dms) # = Xjb + Yjb + # A ~= , B = # AX + BY - # = Xjb + Yjb - # = ( Xjb + Yjb) Cmi* Cna - v1ov = lib.einsum('xpq,po,qv->xov', v1ao, orbo.conj(), orbv) + # = Xjb + Yjb + # = ( Xjb + Yjb) Cma* Cni + v1_top = lib.einsum('xpq,qo,pv->xov', v1ao, orbo, orbv.conj()) # (B*)X + (A*)Y - # = Xjb + Yjb - # = ( Xjb + Yjb) Cma* Cni - v1vo = lib.einsum('xpq,qo,pv->xov', v1ao, orbo, orbv.conj()) - v1ov += numpy.einsum('xia,ia->xia', xs, e_ia) # AX - v1vo += numpy.einsum('xia,ia->xia', ys, e_ia.conj()) # (A*)Y + # = Xjb + Yjb + # = ( Xjb + Yjb) Cmi* Cna + v1_bot = lib.einsum('xpq,po,qv->xov', v1ao, orbo.conj(), orbv) + v1_top += numpy.einsum('xia,ia->xia', xs, e_ia) # AX + v1_bot += numpy.einsum('xia,ia->xia', ys, e_ia) # (A*)Y # (AX, (-A*)Y) nz = xys.shape[0] - hx = numpy.hstack((v1ov.reshape(nz,-1), -v1vo.reshape(nz,-1))) + hx = numpy.hstack((v1_top.reshape(nz,-1), -v1_bot.reshape(nz,-1))) return hx return vind, hdiag @@ -579,7 +570,9 @@ def pickeig(w, v, nroots, envs): def norm_xy(z): x, y = z.reshape(2,nocc,nvir) norm = lib.norm(x)**2 - lib.norm(y)**2 - norm = numpy.sqrt(1./norm) + if norm < 0: + log.warn('TDDFT amplitudes |X| smaller than |Y|') + norm = abs(norm)**-.5 return x*norm, y*norm self.xy = [norm_xy(z) for z in x1] diff --git a/pyscf/tdscf/ghf.py b/pyscf/tdscf/ghf.py index 9bd02b74ec..ae1451add2 100644 --- a/pyscf/tdscf/ghf.py +++ b/pyscf/tdscf/ghf.py @@ -45,6 +45,7 @@ def gen_tda_operation(mf, fock_ao=None, wfnsym=None): wfnsym : int or str Point group symmetry irrep symbol or ID for excited CIS wavefunction. ''' + assert fock_ao is None mol = mf.mol mo_coeff = mf.mo_coeff mo_energy = mf.mo_energy @@ -63,14 +64,7 @@ def gen_tda_operation(mf, fock_ao=None, wfnsym=None): wfnsym = wfnsym % 10 # convert to D2h subgroup sym_forbid = _get_x_sym_table(mf) != wfnsym - if fock_ao is None: - e_ia = hdiag = mo_energy[viridx] - mo_energy[occidx,None] - else: - fock = reduce(numpy.dot, (mo_coeff.conj().T, fock_ao, mo_coeff)) - foo = fock[occidx[:,None],occidx] - fvv = fock[viridx[:,None],viridx] - hdiag = fvv.diagonal() - foo.diagonal()[:,None] - + e_ia = hdiag = mo_energy[viridx] - mo_energy[occidx,None] if wfnsym is not None and mol.symmetry: hdiag[sym_forbid] = 0 hdiag = hdiag.ravel().real @@ -84,17 +78,13 @@ def vind(zs): zs = numpy.copy(zs) zs[:,sym_forbid] = 0 - dmov = lib.einsum('xov,qv,po->xpq', zs, orbv.conj(), orbo) - v1ao = vresp(dmov) - v1ov = lib.einsum('xpq,po,qv->xov', v1ao, orbo.conj(), orbv) - if fock_ao is None: - v1ov += numpy.einsum('xia,ia->xia', zs, e_ia) - else: - v1ov += lib.einsum('xqs,sp->xqp', zs, fvv) - v1ov -= lib.einsum('xpr,sp->xsr', zs, foo) + dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()) + v1ao = vresp(dms) + v1mo = lib.einsum('xpq,qo,pv->xov', v1ao, orbo, orbv.conj()) + v1mo += numpy.einsum('xia,ia->xia', zs, e_ia) if wfnsym is not None and mol.symmetry: - v1ov[:,sym_forbid] = 0 - return v1ov.reshape(v1ov.shape[0],-1) + v1mo[:,sym_forbid] = 0 + return v1mo.reshape(v1mo.shape[0],-1) return vind, hdiag gen_tda_hop = gen_tda_operation @@ -110,8 +100,8 @@ def _get_x_sym_table(mf): def get_ab(mf, mo_energy=None, mo_coeff=None, mo_occ=None): r'''A and B matrices for TDDFT response function. - A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ia||bj) - B[i,a,j,b] = (ia||jb) + A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ai||jb) + B[i,a,j,b] = (ai||bj) ''' if mo_energy is None: mo_energy = mf.mo_energy if mo_coeff is None: mo_coeff = mf.mo_coeff @@ -133,7 +123,7 @@ def get_ab(mf, mo_energy=None, mo_coeff=None, mo_occ=None): orbob = orbo[nao:] nmo = nocc + nvir - e_ia = lib.direct_sum('a-i->ia', mo_energy[viridx], mo_energy[occidx]) + e_ia = mo_energy[viridx] - mo_energy[occidx,None] a = numpy.diag(e_ia.ravel()).reshape(nocc,nvir,nocc,nvir).astype(mo_coeff.dtype) b = numpy.zeros_like(a) @@ -150,10 +140,10 @@ def add_hf_(a, b, hyb=1): eri_mo_a+= lib.einsum('pqrs,pi,qj->ijrs', eri_ao, orbob.conj(), mob) eri_mo = lib.einsum('ijrs,rk,sl->ijkl', eri_mo_a, moa.conj(), moa) eri_mo+= lib.einsum('ijrs,rk,sl->ijkl', eri_mo_a, mob.conj(), mob) - a += numpy.einsum('iabj->iajb', eri_mo[:nocc,nocc:,nocc:,:nocc]) - a -= numpy.einsum('ijba->iajb', eri_mo[:nocc,:nocc,nocc:,nocc:]) * hyb - b += numpy.einsum('iajb->iajb', eri_mo[:nocc,nocc:,:nocc,nocc:]) - b -= numpy.einsum('jaib->iajb', eri_mo[:nocc,nocc:,:nocc,nocc:]) * hyb + a += numpy.einsum('iabj->iajb', eri_mo[:nocc,nocc:,nocc:,:nocc].conj()) + a -= numpy.einsum('ijba->iajb', eri_mo[:nocc,:nocc,nocc:,nocc:].conj()) * hyb + b += numpy.einsum('iajb->iajb', eri_mo[:nocc,nocc:,:nocc,nocc:].conj()) + b -= numpy.einsum('jaib->iajb', eri_mo[:nocc,nocc:,:nocc,nocc:].conj()) * hyb return a, b if isinstance(mf, scf.hf.KohnShamDFT): @@ -213,9 +203,9 @@ def ud2tm(aa, ab, ba, bb): rho_ov_bb = numpy.einsum('ri,ra->ria', mo_ob.conj(), mo_vb) rho_ov = ud2tm(rho_ov_aa, rho_ov_ab, rho_ov_ba, rho_ov_bb) rho_vo = rho_ov.conj() - w_ov = numpy.einsum('tsr,tria->sria', wfxc, rho_ov) - a += lib.einsum('sria,srjb->iajb', w_ov, rho_vo) - b += lib.einsum('sria,srjb->iajb', w_ov, rho_ov) + w_vo = numpy.einsum('tsr,tria->sria', wfxc, rho_vo) + a += lib.einsum('sria,srjb->iajb', w_vo, rho_ov) + b += lib.einsum('sria,srjb->iajb', w_vo, rho_vo) elif ni.collinear[0] == 'c': rho = ni.eval_rho(mol, ao, dm0, mask, xctype, hermi=1, with_lapl=False) fxc = ni.eval_xc_eff(mf.xc, rho, deriv=2)[2] @@ -225,13 +215,13 @@ def ud2tm(aa, ab, ba, bb): rho_ov_b = numpy.einsum('ri,ra->ria', mo_ob.conj(), mo_vb) rho_vo_a = rho_ov_a.conj() rho_vo_b = rho_ov_b.conj() - w_ov = wv_a[:,:,None,None] * rho_ov_a - w_ov += wv_b[:,:,None,None] * rho_ov_b - wa_ov, wb_ov = w_ov - a += lib.einsum('ria,rjb->iajb', wa_ov, rho_vo_a) - a += lib.einsum('ria,rjb->iajb', wb_ov, rho_vo_b) - b += lib.einsum('ria,rjb->iajb', wa_ov, rho_ov_a) - b += lib.einsum('ria,rjb->iajb', wb_ov, rho_ov_b) + w_vo = wv_a[:,:,None,None] * rho_vo_a + w_vo += wv_b[:,:,None,None] * rho_vo_b + wa_vo, wb_vo = w_vo + a += lib.einsum('ria,rjb->iajb', wa_vo, rho_ov_a) + a += lib.einsum('ria,rjb->iajb', wb_vo, rho_ov_b) + b += lib.einsum('ria,rjb->iajb', wa_vo, rho_vo_a) + b += lib.einsum('ria,rjb->iajb', wb_vo, rho_vo_b) else: raise NotImplementedError(ni.collinear) @@ -256,9 +246,9 @@ def ud2tm(aa, ab, ba, bb): rho_ov_bb[1:4] += numpy.einsum('xri,ra->xria', mo_ob[1:4].conj(), mo_vb[0]) rho_ov = ud2tm(rho_ov_aa, rho_ov_ab, rho_ov_ba, rho_ov_bb) rho_vo = rho_ov.conj() - w_ov = numpy.einsum('txsyr,txria->syria', wfxc, rho_ov) - a += lib.einsum('syria,syrjb->iajb', w_ov, rho_vo) - b += lib.einsum('syria,syrjb->iajb', w_ov, rho_ov) + w_vo = numpy.einsum('txsyr,txria->syria', wfxc, rho_vo) + a += lib.einsum('syria,syrjb->iajb', w_vo, rho_ov) + b += lib.einsum('syria,syrjb->iajb', w_vo, rho_vo) elif ni.collinear[0] == 'c': rho = ni.eval_rho(mol, ao, dm0, mask, xctype, hermi=1, with_lapl=False) fxc = ni.eval_xc_eff(mf.xc, rho, deriv=2)[2] @@ -270,13 +260,13 @@ def ud2tm(aa, ab, ba, bb): rho_ov_b[1:4] += numpy.einsum('ri,xra->xria', mo_ob[0].conj(), mo_vb[1:4]) rho_vo_a = rho_ov_a.conj() rho_vo_b = rho_ov_b.conj() - w_ov = numpy.einsum('xsyr,xria->syria', wv_a, rho_ov_a) - w_ov += numpy.einsum('xsyr,xria->syria', wv_b, rho_ov_b) - wa_ov, wb_ov = w_ov - a += lib.einsum('xria,xrjb->iajb', wa_ov, rho_vo_a) - a += lib.einsum('xria,xrjb->iajb', wb_ov, rho_vo_b) - b += lib.einsum('xria,xrjb->iajb', wa_ov, rho_ov_a) - b += lib.einsum('xria,xrjb->iajb', wb_ov, rho_ov_b) + w_vo = numpy.einsum('xsyr,xria->syria', wv_a, rho_vo_a) + w_vo += numpy.einsum('xsyr,xria->syria', wv_b, rho_vo_b) + wa_vo, wb_vo = w_vo + a += lib.einsum('xria,xrjb->iajb', wa_vo, rho_ov_a) + a += lib.einsum('xria,xrjb->iajb', wb_vo, rho_ov_b) + b += lib.einsum('xria,xrjb->iajb', wa_vo, rho_vo_a) + b += lib.einsum('xria,xrjb->iajb', wb_vo, rho_vo_b) else: raise NotImplementedError(ni.collinear) @@ -315,9 +305,9 @@ def ud2tm(aa, ab, ba, bb): rho_ov_bb = numpy.vstack([rho_ov_bb, tau_ov_bb[numpy.newaxis]]) rho_ov = ud2tm(rho_ov_aa, rho_ov_ab, rho_ov_ba, rho_ov_bb) rho_vo = rho_ov.conj() - w_ov = numpy.einsum('txsyr,txria->syria', wfxc, rho_ov) - a += lib.einsum('syria,syrjb->iajb', w_ov, rho_vo) - b += lib.einsum('syria,syrjb->iajb', w_ov, rho_ov) + w_vo = numpy.einsum('txsyr,txria->syria', wfxc, rho_vo) + a += lib.einsum('syria,syrjb->iajb', w_vo, rho_ov) + b += lib.einsum('syria,syrjb->iajb', w_vo, rho_vo) elif ni.collinear[0] == 'c': rho = ni.eval_rho(mol, ao, dm0, mask, xctype, hermi=1, with_lapl=False) fxc = ni.eval_xc_eff(mf.xc, rho, deriv=2)[2] @@ -333,13 +323,13 @@ def ud2tm(aa, ab, ba, bb): rho_ov_b = numpy.vstack([rho_ov_b, tau_ov_b[numpy.newaxis]]) rho_vo_a = rho_ov_a.conj() rho_vo_b = rho_ov_b.conj() - w_ov = numpy.einsum('xsyr,xria->syria', wv_a, rho_ov_a) - w_ov += numpy.einsum('xsyr,xria->syria', wv_b, rho_ov_b) - wa_ov, wb_ov = w_ov - a += lib.einsum('xria,xrjb->iajb', wa_ov, rho_vo_a) - a += lib.einsum('xria,xrjb->iajb', wb_ov, rho_vo_b) - b += lib.einsum('xria,xrjb->iajb', wa_ov, rho_ov_a) - b += lib.einsum('xria,xrjb->iajb', wb_ov, rho_ov_b) + w_vo = numpy.einsum('xsyr,xria->syria', wv_a, rho_vo_a) + w_vo += numpy.einsum('xsyr,xria->syria', wv_b, rho_vo_b) + wa_vo, wb_vo = w_vo + a += lib.einsum('xria,xrjb->iajb', wa_vo, rho_ov_a) + a += lib.einsum('xria,xrjb->iajb', wb_vo, rho_ov_b) + b += lib.einsum('xria,xrjb->iajb', wa_vo, rho_vo_a) + b += lib.einsum('xria,xrjb->iajb', wb_vo, rho_vo_b) else: raise NotImplementedError(ni.collinear) @@ -515,28 +505,28 @@ def vind(xys): xys[:,:,sym_forbid] = 0 xs, ys = xys.transpose(1,0,2,3) - dms = lib.einsum('xov,qv,po->xpq', xs, orbv.conj(), orbo) - dms += lib.einsum('xov,pv,qo->xpq', ys, orbv, orbo.conj()) - v1ao = vresp(dms) # = Xjb + Yjb - # A ~= , B = + dms = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()) + dms += lib.einsum('xov,qv,po->xpq', ys, orbv.conj(), orbo) + v1ao = vresp(dms) # = Xjb + Yjb + # A ~= , B = # AX + BY - # = Xjb + Yjb - # = ( Xjb + Yjb) Cmi* Cna - v1ov = lib.einsum('xpq,po,qv->xov', v1ao, orbo.conj(), orbv) + # = Xjb + Yjb + # = ( Xjb + Yjb) Cma* Cni + v1_top = lib.einsum('xpq,qo,pv->xov', v1ao, orbo, orbv.conj()) # (B*)X + (A*)Y - # = Xjb + Yjb - # = ( Xjb + Yjb) Cma* Cni - v1vo = lib.einsum('xpq,qo,pv->xov', v1ao, orbo, orbv.conj()) - v1ov += numpy.einsum('xia,ia->xia', xs, e_ia) # AX - v1vo += numpy.einsum('xia,ia->xia', ys, e_ia.conj()) # (A*)Y + # = Xjb + Yjb + # = ( Xjb + Yjb) Cmi* Cna + v1_bot = lib.einsum('xpq,po,qv->xov', v1ao, orbo.conj(), orbv) + v1_top += numpy.einsum('xia,ia->xia', xs, e_ia) # AX + v1_bot += numpy.einsum('xia,ia->xia', ys, e_ia) # (A*)Y if wfnsym is not None and mol.symmetry: - v1ov[:,sym_forbid] = 0 - v1vo[:,sym_forbid] = 0 + v1_top[:,sym_forbid] = 0 + v1_bot[:,sym_forbid] = 0 # (AX, (-A*)Y) nz = xys.shape[0] - hx = numpy.hstack((v1ov.reshape(nz,-1), -v1vo.reshape(nz,-1))) + hx = numpy.hstack((v1_top.reshape(nz,-1), -v1_bot.reshape(nz,-1))) return hx return vind, hdiag @@ -607,7 +597,9 @@ def pickeig(w, v, nroots, envs): def norm_xy(z): x, y = z.reshape(2,nocc,nvir) norm = lib.norm(x)**2 - lib.norm(y)**2 - norm = numpy.sqrt(1./norm) + if norm < 0: + log.warn('TDDFT amplitudes |X| smaller than |Y|') + norm = abs(norm)**-.5 return x*norm, y*norm self.xy = [norm_xy(z) for z in x1] diff --git a/pyscf/tdscf/gks.py b/pyscf/tdscf/gks.py index 3d372a6a08..8eb20746f3 100644 --- a/pyscf/tdscf/gks.py +++ b/pyscf/tdscf/gks.py @@ -78,19 +78,19 @@ def vind(zs): zs = numpy.copy(zs) zs[:,sym_forbid] = 0 - dmov = lib.einsum('xov,qv,po->xpq', zs*d_ia, orbv, orbo) + dms = lib.einsum('xov,pv,qo->xpq', zs*d_ia, orbv, orbo) # +cc for A+B because K_{ai,jb} in A == K_{ai,bj} in B - dmov = dmov + dmov.transpose(0,2,1) + dms = dms + dms.transpose(0,2,1) - v1ao = vresp(dmov) - v1ov = lib.einsum('xpq,po,qv->xov', v1ao, orbo, orbv) + v1ao = vresp(dms) + v1mo = lib.einsum('xpq,qo,pv->xov', v1ao, orbo, orbv) - # numpy.sqrt(e_ia) * (e_ia*d_ia*z + v1ov) - v1ov += numpy.einsum('xov,ov->xov', zs, ed_ia) - v1ov *= d_ia + # numpy.sqrt(e_ia) * (e_ia*d_ia*z + v1mo) + v1mo += numpy.einsum('xov,ov->xov', zs, ed_ia) + v1mo *= d_ia if wfnsym is not None and mol.symmetry: - v1ov[:,sym_forbid] = 0 - return v1ov.reshape(v1ov.shape[0],-1) + v1mo[:,sym_forbid] = 0 + return v1mo.reshape(v1mo.shape[0],-1) return vind, hdiag @@ -144,7 +144,9 @@ def norm_xy(w, z): x = (zp + zm) * .5 y = (zp - zm) * .5 norm = lib.norm(x)**2 - lib.norm(y)**2 - norm = numpy.sqrt(1./norm) + if norm < 0: + log.warn('TDDFT amplitudes |X| smaller than |Y|') + norm = abs(norm)**-.5 return (x*norm, y*norm) idx = numpy.where(w2 > self.positive_eig_threshold)[0] diff --git a/pyscf/tdscf/rhf.py b/pyscf/tdscf/rhf.py index b083184de9..6bcf4b1af2 100644 --- a/pyscf/tdscf/rhf.py +++ b/pyscf/tdscf/rhf.py @@ -49,6 +49,7 @@ def gen_tda_operation(mf, fock_ao=None, singlet=True, wfnsym=None): wfnsym : int or str Point group symmetry irrep symbol or ID for excited CIS wavefunction. ''' + assert fock_ao is None mol = mf.mol mo_coeff = mf.mo_coeff # assert (mo_coeff.dtype == numpy.double) @@ -69,14 +70,7 @@ def gen_tda_operation(mf, fock_ao=None, singlet=True, wfnsym=None): x_sym = _get_x_sym_table(mf) sym_forbid = x_sym != wfnsym - if fock_ao is None: - e_ia = hdiag = mo_energy[viridx] - mo_energy[occidx,None] - else: - fock = reduce(numpy.dot, (mo_coeff.conj().T, fock_ao, mo_coeff)) - foo = fock[occidx[:,None],occidx] - fvv = fock[viridx[:,None],viridx] - hdiag = fvv.diagonal() - foo.diagonal()[:,None] - + e_ia = hdiag = mo_energy[viridx] - mo_energy[occidx,None] if wfnsym is not None and mol.symmetry: hdiag[sym_forbid] = 0 hdiag = hdiag.ravel() @@ -91,17 +85,13 @@ def vind(zs): zs[:,sym_forbid] = 0 # *2 for double occupancy - dmov = lib.einsum('xov,qv,po->xpq', zs*2, orbv.conj(), orbo) - v1ao = vresp(dmov) - v1ov = lib.einsum('xpq,po,qv->xov', v1ao, orbo.conj(), orbv) - if fock_ao is None: - v1ov += numpy.einsum('xia,ia->xia', zs, e_ia) - else: - v1ov += lib.einsum('xqs,sp->xqp', zs, fvv) - v1ov -= lib.einsum('xpr,sp->xsr', zs, foo) + dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2) + v1ao = vresp(dms) + v1mo = lib.einsum('xpq,qo,pv->xov', v1ao, orbo, orbv.conj()) + v1mo += numpy.einsum('xia,ia->xia', zs, e_ia) if wfnsym is not None and mol.symmetry: - v1ov[:,sym_forbid] = 0 - return v1ov.reshape(v1ov.shape[0],-1) + v1mo[:,sym_forbid] = 0 + return v1mo.reshape(v1mo.shape[0],-1) return vind, hdiag gen_tda_hop = gen_tda_operation @@ -117,8 +107,8 @@ def _get_x_sym_table(mf): def get_ab(mf, mo_energy=None, mo_coeff=None, mo_occ=None): r'''A and B matrices for TDDFT response function. - A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ia||bj) - B[i,a,j,b] = (ia||jb) + A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ai||jb) + B[i,a,j,b] = (ai||bj) Ref: Chem Phys Lett, 256, 454 ''' @@ -127,6 +117,7 @@ def get_ab(mf, mo_energy=None, mo_coeff=None, mo_occ=None): if mo_occ is None: mo_occ = mf.mo_occ # assert (mo_coeff.dtype == numpy.double) + assert mo_coeff.dtype == numpy.float64 mol = mf.mol nao, nmo = mo_coeff.shape occidx = numpy.where(mo_occ==2)[0] @@ -137,7 +128,7 @@ def get_ab(mf, mo_energy=None, mo_coeff=None, mo_occ=None): nocc = orbo.shape[1] mo = numpy.hstack((orbo,orbv)) - e_ia = lib.direct_sum('a-i->ia', mo_energy[viridx], mo_energy[occidx]) + e_ia = mo_energy[viridx] - mo_energy[occidx,None] a = numpy.diag(e_ia.ravel()).reshape(nocc,nvir,nocc,nvir) b = numpy.zeros_like(a) @@ -551,8 +542,8 @@ def _contract_multipole(tdobj, ints, hermi=True, xy=None): orbv = mo_coeff[:,mo_occ==0] #Incompatible to old numpy version - #ints = numpy.einsum('...pq,pi,qj->...ij', ints, orbo.conj(), orbv) - ints = lib.einsum('xpq,pi,qj->xij', ints.reshape(-1,nao,nao), orbo.conj(), orbv) + #ints = numpy.einsum('...pq,pi,qj->...ij', ints, orbo, orbv.conj()) + ints = lib.einsum('xpq,pi,qj->xij', ints.reshape(-1,nao,nao), orbo, orbv.conj()) pol = numpy.array([numpy.einsum('xij,ij->x', ints, x) * 2 for x,y in xy]) if isinstance(xy[0][1], numpy.ndarray): if hermi: @@ -943,7 +934,7 @@ def gen_tdhf_operation(mf, fock_ao=None, singlet=True, wfnsym=None): assert fock_ao is None - e_ia = hdiag = mo_energy[viridx] - mo_energy[occidx,None] + e_ia = hdiag = mo_energy[viridx].real - mo_energy[occidx,None].real if wfnsym is not None and mol.symmetry: hdiag[sym_forbid] = 0 hdiag = numpy.hstack((hdiag.ravel(), -hdiag.ravel())) @@ -960,28 +951,28 @@ def vind(xys): xs, ys = xys.transpose(1,0,2,3) # *2 for double occupancy - dms = lib.einsum('xov,qv,po->xpq', xs*2, orbv.conj(), orbo) - dms += lib.einsum('xov,pv,qo->xpq', ys*2, orbv, orbo.conj()) - v1ao = vresp(dms) # = Xjb + Yjb - # A ~= , B = + dms = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2) + dms += lib.einsum('xov,qv,po->xpq', ys, orbv.conj(), orbo*2) + v1ao = vresp(dms) # = Xjb + Yjb + # A ~= , B = # AX + BY - # = Xjb + Yjb - # = ( Xjb + Yjb) Cmi* Cna - v1ov = lib.einsum('xpq,po,qv->xov', v1ao, orbo.conj(), orbv) + # = Xjb + Yjb + # = ( Xjb + Yjb) Cma* Cni + v1_top = lib.einsum('xpq,qo,pv->xov', v1ao, orbo, orbv.conj()) # (B*)X + (A*)Y - # = Xjb + Yjb - # = ( Xjb + Yjb) Cma* Cni - v1vo = lib.einsum('xpq,qo,pv->xov', v1ao, orbo, orbv.conj()) - v1ov += numpy.einsum('xia,ia->xia', xs, e_ia) # AX - v1vo += numpy.einsum('xia,ia->xia', ys, e_ia.conj()) # (A*)Y + # = Xjb + Yjb + # = ( Xjb + Yjb) Cmi* Cna + v1_bot = lib.einsum('xpq,po,qv->xov', v1ao, orbo.conj(), orbv) + v1_top += numpy.einsum('xia,ia->xia', xs, e_ia) # AX + v1_bot += numpy.einsum('xia,ia->xia', ys, e_ia) # (A*)Y if wfnsym is not None and mol.symmetry: - v1ov[:,sym_forbid] = 0 - v1vo[:,sym_forbid] = 0 + v1_top[:,sym_forbid] = 0 + v1_bot[:,sym_forbid] = 0 # (AX, -AY) nz = xys.shape[0] - hx = numpy.hstack((v1ov.reshape(nz,-1), -v1vo.reshape(nz,-1))) + hx = numpy.hstack((v1_top.reshape(nz,-1), -v1_bot.reshape(nz,-1))) return hx return vind, hdiag @@ -1080,7 +1071,9 @@ def pickeig(w, v, nroots, envs): def norm_xy(z): x, y = z.reshape(2,nocc,nvir) norm = lib.norm(x)**2 - lib.norm(y)**2 - norm = numpy.sqrt(.5/norm) # normalize to 0.5 for alpha spin + if norm < 0: + log.warn('TDDFT amplitudes |X| smaller than |Y|') + norm = abs(.5/norm)**.5 # normalize to 0.5 for alpha spin return x*norm, y*norm self.xy = [norm_xy(z) for z in x1] diff --git a/pyscf/tdscf/rks.py b/pyscf/tdscf/rks.py index 5b22e06449..8822e3b1fb 100644 --- a/pyscf/tdscf/rks.py +++ b/pyscf/tdscf/rks.py @@ -85,17 +85,17 @@ def gen_vind(self, mf=None): def vind(zs): zs = numpy.asarray(zs).reshape(-1,nocc,nvir) # *2 for double occupancy - dmov = lib.einsum('xov,ov,po,qv->xpq', zs, d_ia*2, orbo, orbv.conj()) + dms = lib.einsum('xov,pv,qo->xpq', zs * (d_ia*2), orbv, orbo) # +cc for A+B and K_{ai,jb} in A == K_{ai,bj} in B - dmov = dmov + dmov.conj().transpose(0,2,1) + dms = dms + dms.transpose(0,2,1) - v1ao = vresp(dmov) - v1ov = lib.einsum('xpq,po,qv->xov', v1ao, orbo.conj(), orbv) + v1ao = vresp(dms) + v1mo = lib.einsum('xpq,qo,pv->xov', v1ao, orbo, orbv) - # numpy.sqrt(e_ia) * (e_ia*d_ia*z + v1ov) - v1ov += numpy.einsum('xov,ov->xov', zs, ed_ia) - v1ov *= d_ia - return v1ov.reshape(v1ov.shape[0],-1) + # numpy.sqrt(e_ia) * (e_ia*d_ia*z + v1mo) + v1mo += numpy.einsum('xov,ov->xov', zs, ed_ia) + v1mo *= d_ia + return v1mo.reshape(v1mo.shape[0],-1) return vind, hdiag @@ -149,7 +149,9 @@ def norm_xy(w, z): x = (zp + zm) * .5 y = (zp - zm) * .5 norm = lib.norm(x)**2 - lib.norm(y)**2 - norm = numpy.sqrt(.5/norm) # normalize to 0.5 for alpha spin + if norm < 0: + log.warn('TDDFT amplitudes |X| smaller than |Y|') + norm = abs(.5/norm)**.5 # normalize to 0.5 for alpha spin return (x*norm, y*norm) idx = numpy.where(w2 > self.positive_eig_threshold)[0] diff --git a/pyscf/tdscf/test/test_tdrks.py b/pyscf/tdscf/test/test_tdrks.py index c36544c2ec..1287e685f0 100644 --- a/pyscf/tdscf/test/test_tdrks.py +++ b/pyscf/tdscf/test/test_tdrks.py @@ -39,22 +39,23 @@ def setUpModule(): mf = scf.RHF(mol).run() td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6) - mf_lda = dft.RKS(mol) - mf_lda.xc = 'lda, vwn' - mf_lda.grids.prune = None - mf_lda.run(conv_tol=1e-10) + with lib.temporary_env(dft.radi, ATOM_SPECIFIC_TREUTLER_GRIDS=False): + mf_lda = dft.RKS(mol) + mf_lda.xc = 'lda, vwn' + mf_lda.grids.prune = None + mf_lda.run(conv_tol=1e-10) - mf_bp86 = dft.RKS(mol) - mf_bp86.xc = 'b88,p86' - mf_bp86.grids.prune = None - mf_bp86.run(conv_tol=1e-10) + mf_bp86 = dft.RKS(mol) + mf_bp86.xc = 'b88,p86' + mf_bp86.grids.prune = None + mf_bp86.run(conv_tol=1e-10) - mf_b3lyp = dft.RKS(mol) - mf_b3lyp.xc = 'b3lyp5' - mf_b3lyp.grids.prune = None - mf_b3lyp.run(conv_tol=1e-10) + mf_b3lyp = dft.RKS(mol) + mf_b3lyp.xc = 'b3lyp5' + mf_b3lyp.grids.prune = None + mf_b3lyp.run(conv_tol=1e-10) - mf_m06l = dft.RKS(mol).run(xc='m06l', conv_tol=1e-10) + mf_m06l = dft.RKS(mol).run(xc='m06l', conv_tol=1e-10) def tearDownModule(): global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l @@ -229,8 +230,7 @@ def test_tda_m06l_singlet(self): def test_ab_hf(self): a, b = rhf.get_ab(mf) - fock = mf.get_hcore() + mf.get_veff() - ftda = rhf.gen_tda_operation(mf, fock, singlet=True)[0] + ftda = rhf.gen_tda_operation(mf, singlet=True)[0] ftdhf = rhf.gen_tdhf_operation(mf, singlet=True)[0] nocc = numpy.count_nonzero(mf.mo_occ == 2) nvir = numpy.count_nonzero(mf.mo_occ == 0) diff --git a/pyscf/tdscf/test/test_tduks.py b/pyscf/tdscf/test/test_tduks.py index b91e4b7bd5..32e4691e03 100644 --- a/pyscf/tdscf/test/test_tduks.py +++ b/pyscf/tdscf/test/test_tduks.py @@ -67,16 +67,17 @@ def setUpModule(): mf_uhf = scf.UHF(mol).run() td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6) - mf_lda = dft.UKS(mol).set(xc='lda', conv_tol=1e-12) - mf_lda.grids.prune = None - mf_lda = mf_lda.newton().run() - mf_bp86 = dft.UKS(mol).set(xc='b88,p86', conv_tol=1e-12) - mf_bp86.grids.prune = None - mf_bp86 = mf_bp86.newton().run() - mf_b3lyp = dft.UKS(mol).set(xc='b3lyp5', conv_tol=1e-12) - mf_b3lyp.grids.prune = None - mf_b3lyp = mf_b3lyp.newton().run() - mf_m06l = dft.UKS(mol).run(xc='m06l') + with lib.temporary_env(dft.radi, ATOM_SPECIFIC_TREUTLER_GRIDS=False): + mf_lda = dft.UKS(mol).set(xc='lda', conv_tol=1e-12) + mf_lda.grids.prune = None + mf_lda = mf_lda.newton().run() + mf_bp86 = dft.UKS(mol).set(xc='b88,p86', conv_tol=1e-12) + mf_bp86.grids.prune = None + mf_bp86 = mf_bp86.newton().run() + mf_b3lyp = dft.UKS(mol).set(xc='b3lyp5', conv_tol=1e-12) + mf_b3lyp.grids.prune = None + mf_b3lyp = mf_b3lyp.newton().run() + mf_m06l = dft.UKS(mol).run(xc='m06l') def tearDownModule(): global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l diff --git a/pyscf/tdscf/uhf.py b/pyscf/tdscf/uhf.py index 39ddb137f6..a5bc2f47b4 100644 --- a/pyscf/tdscf/uhf.py +++ b/pyscf/tdscf/uhf.py @@ -41,6 +41,7 @@ def gen_tda_operation(mf, fock_ao=None, wfnsym=None): wfnsym : int or str Point group symmetry irrep symbol or ID for excited CIS wavefunction. ''' + assert fock_ao is None mol = mf.mol mo_coeff = mf.mo_coeff assert (mo_coeff[0].dtype == numpy.double) @@ -87,13 +88,13 @@ def vind(zs): za = zs[:,:nocca*nvira].reshape(nz,nocca,nvira) zb = zs[:,nocca*nvira:].reshape(nz,noccb,nvirb) - dmova = lib.einsum('xov,qv,po->xpq', za, orbva.conj(), orboa) - dmovb = lib.einsum('xov,qv,po->xpq', zb, orbvb.conj(), orbob) + dmsa = lib.einsum('xov,pv,qo->xpq', za, orbva, orboa.conj()) + dmsb = lib.einsum('xov,pv,qo->xpq', zb, orbvb, orbob.conj()) - v1ao = vresp(numpy.asarray((dmova,dmovb))) + v1ao = vresp(numpy.asarray((dmsa,dmsb))) - v1a = lib.einsum('xpq,po,qv->xov', v1ao[0], orboa.conj(), orbva) - v1b = lib.einsum('xpq,po,qv->xov', v1ao[1], orbob.conj(), orbvb) + v1a = lib.einsum('xpq,qo,pv->xov', v1ao[0], orboa, orbva.conj()) + v1b = lib.einsum('xpq,qo,pv->xov', v1ao[1], orbob, orbvb.conj()) v1a += numpy.einsum('xia,ia->xia', za, e_ia_a) v1b += numpy.einsum('xia,ia->xia', zb, e_ia_b) @@ -119,8 +120,8 @@ def _get_x_sym_table(mf): def get_ab(mf, mo_energy=None, mo_coeff=None, mo_occ=None): r'''A and B matrices for TDDFT response function. - A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ia||bj) - B[i,a,j,b] = (ia||jb) + A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ai||jb) + B[i,a,j,b] = (ai||bj) Spin symmetry is considered in the returned A, B lists. List A has three items: (A_aaaa, A_aabb, A_bbbb). A_bbaa = A_aabb.transpose(2,3,0,1). @@ -131,6 +132,7 @@ def get_ab(mf, mo_energy=None, mo_coeff=None, mo_occ=None): if mo_coeff is None: mo_coeff = mf.mo_coeff if mo_occ is None: mo_occ = mf.mo_occ + assert mo_coeff[0].dtype == numpy.float64 mol = mf.mol nao = mol.nao_nr() occidx_a = numpy.where(mo_occ[0]==1)[0] @@ -583,8 +585,8 @@ def _contract_multipole(tdobj, ints, hermi=True, xy=None): orbo_b = mo_coeff[1][:,mo_occ[1]==1] orbv_b = mo_coeff[1][:,mo_occ[1]==0] - ints_a = numpy.einsum('...pq,pi,qj->...ij', ints, orbo_a.conj(), orbv_a) - ints_b = numpy.einsum('...pq,pi,qj->...ij', ints, orbo_b.conj(), orbv_b) + ints_a = numpy.einsum('...pq,pi,qj->...ij', ints, orbo_a, orbv_a.conj()) + ints_b = numpy.einsum('...pq,pi,qj->...ij', ints, orbo_b, orbv_b.conj()) pol = [(numpy.einsum('...ij,ij->...', ints_a, x[0]) + numpy.einsum('...ij,ij->...', ints_b, x[1])) for x,y in xy] pol = numpy.array(pol) @@ -786,26 +788,26 @@ def vind(xys): xb = xs[:,nocca*nvira:].reshape(nz,noccb,nvirb) ya = ys[:,:nocca*nvira].reshape(nz,nocca,nvira) yb = ys[:,nocca*nvira:].reshape(nz,noccb,nvirb) - dmsa = lib.einsum('xov,qv,po->xpq', xa, orbva.conj(), orboa) - dmsb = lib.einsum('xov,qv,po->xpq', xb, orbvb.conj(), orbob) - dmsa += lib.einsum('xov,pv,qo->xpq', ya, orbva, orboa.conj()) - dmsb += lib.einsum('xov,pv,qo->xpq', yb, orbvb, orbob.conj()) + dmsa = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj()) + dmsb = lib.einsum('xov,pv,qo->xpq', xb, orbvb, orbob.conj()) + dmsa += lib.einsum('xov,qv,po->xpq', ya, orbva.conj(), orboa) + dmsb += lib.einsum('xov,qv,po->xpq', yb, orbvb.conj(), orbob) v1ao = vresp(numpy.asarray((dmsa,dmsb))) - v1aov = lib.einsum('xpq,po,qv->xov', v1ao[0], orboa.conj(), orbva) - v1bov = lib.einsum('xpq,po,qv->xov', v1ao[1], orbob.conj(), orbvb) - v1avo = lib.einsum('xpq,qo,pv->xov', v1ao[0], orboa, orbva.conj()) - v1bvo = lib.einsum('xpq,qo,pv->xov', v1ao[1], orbob, orbvb.conj()) - - v1ov = xs * e_ia # AX - v1vo = ys * e_ia # AY - v1ov[:,:nocca*nvira] += v1aov.reshape(nz,-1) - v1vo[:,:nocca*nvira] += v1avo.reshape(nz,-1) - v1ov[:,nocca*nvira:] += v1bov.reshape(nz,-1) - v1vo[:,nocca*nvira:] += v1bvo.reshape(nz,-1) + v1a_top = lib.einsum('xpq,qo,pv->xov', v1ao[0], orboa, orbva.conj()) + v1b_top = lib.einsum('xpq,qo,pv->xov', v1ao[1], orbob, orbvb.conj()) + v1a_bot = lib.einsum('xpq,po,qv->xov', v1ao[0], orboa.conj(), orbva) + v1b_bot = lib.einsum('xpq,po,qv->xov', v1ao[1], orbob.conj(), orbvb) + + v1_top = xs * e_ia # AX + v1_bot = ys * e_ia # AY + v1_top[:,:nocca*nvira] += v1a_top.reshape(nz,-1) + v1_bot[:,:nocca*nvira] += v1a_bot.reshape(nz,-1) + v1_top[:,nocca*nvira:] += v1b_top.reshape(nz,-1) + v1_bot[:,nocca*nvira:] += v1b_bot.reshape(nz,-1) if wfnsym is not None and mol.symmetry: - v1ov[:,sym_forbid] = 0 - v1vo[:,sym_forbid] = 0 - hx = numpy.hstack((v1ov, -v1vo)) + v1_top[:,sym_forbid] = 0 + v1_bot[:,sym_forbid] = 0 + hx = numpy.hstack((v1_top, -v1_bot)) return hx return vind, hdiag @@ -889,13 +891,14 @@ def pickeig(w, v, nroots, envs): for i, z in enumerate(x1): x, y = z.reshape(2,-1) norm = lib.norm(x)**2 - lib.norm(y)**2 - if norm > 0: - norm = 1/numpy.sqrt(norm) - e.append(w[i]) - xy.append(((x[:nocca*nvira].reshape(nocca,nvira) * norm, # X_alpha - x[nocca*nvira:].reshape(noccb,nvirb) * norm), # X_beta - (y[:nocca*nvira].reshape(nocca,nvira) * norm, # Y_alpha - y[nocca*nvira:].reshape(noccb,nvirb) * norm)))# Y_beta + if norm < 0: + log.warn('TDDFT amplitudes |X| smaller than |Y|') + norm = abs(norm)**-.5 + e.append(w[i]) + xy.append(((x[:nocca*nvira].reshape(nocca,nvira) * norm, # X_alpha + x[nocca*nvira:].reshape(noccb,nvirb) * norm), # X_beta + (y[:nocca*nvira].reshape(nocca,nvira) * norm, # Y_alpha + y[nocca*nvira:].reshape(noccb,nvirb) * norm)))# Y_beta self.e = numpy.array(e) self.xy = xy diff --git a/pyscf/tdscf/uks.py b/pyscf/tdscf/uks.py index 25c49e2ffc..f4c9b1b312 100644 --- a/pyscf/tdscf/uks.py +++ b/pyscf/tdscf/uks.py @@ -97,15 +97,15 @@ def vind(zs): dmsa = (zs[:,:nocca*nvira] * d_ia[:nocca*nvira]).reshape(nz,nocca,nvira) dmsb = (zs[:,nocca*nvira:] * d_ia[nocca*nvira:]).reshape(nz,noccb,nvirb) - dmsa = lib.einsum('xov,po,qv->xpq', dmsa, orboa, orbva.conj()) - dmsb = lib.einsum('xov,po,qv->xpq', dmsb, orbob, orbvb.conj()) - dmsa = dmsa + dmsa.conj().transpose(0,2,1) - dmsb = dmsb + dmsb.conj().transpose(0,2,1) + dmsa = lib.einsum('xov,pv,qo->xpq', dmsa, orbva, orboa) + dmsb = lib.einsum('xov,pv,qo->xpq', dmsb, orbvb, orbob) + dmsa = dmsa + dmsa.transpose(0,2,1) + dmsb = dmsb + dmsb.transpose(0,2,1) v1ao = vresp(numpy.asarray((dmsa,dmsb))) - v1a = lib.einsum('xpq,po,qv->xov', v1ao[0], orboa.conj(), orbva) - v1b = lib.einsum('xpq,po,qv->xov', v1ao[1], orbob.conj(), orbvb) + v1a = lib.einsum('xpq,qo,pv->xov', v1ao[0], orboa, orbva) + v1b = lib.einsum('xpq,qo,pv->xov', v1ao[1], orbob, orbvb) hx = numpy.hstack((v1a.reshape(nz,-1), v1b.reshape(nz,-1))) hx += ed_ia * zs @@ -178,13 +178,14 @@ def pickeig(w, v, nroots, envs): x = (zp + zm) * .5 y = (zp - zm) * .5 norm = lib.norm(x)**2 - lib.norm(y)**2 - if norm > 0: - norm = 1/numpy.sqrt(norm) - e.append(w) - xy.append(((x[:nocca*nvira].reshape(nocca,nvira) * norm, # X_alpha - x[nocca*nvira:].reshape(noccb,nvirb) * norm), # X_beta - (y[:nocca*nvira].reshape(nocca,nvira) * norm, # Y_alpha - y[nocca*nvira:].reshape(noccb,nvirb) * norm)))# Y_beta + if norm < 0: + log.warn('TDDFT amplitudes |X| smaller than |Y|') + norm = abs(norm)**-.5 + e.append(w) + xy.append(((x[:nocca*nvira].reshape(nocca,nvira) * norm, # X_alpha + x[nocca*nvira:].reshape(noccb,nvirb) * norm), # X_beta + (y[:nocca*nvira].reshape(nocca,nvira) * norm, # Y_alpha + y[nocca*nvira:].reshape(noccb,nvirb) * norm)))# Y_beta self.e = numpy.array(e) self.xy = xy diff --git a/pyscf/x2c/tdscf.py b/pyscf/x2c/tdscf.py index 77f6a0be46..d193e523a7 100644 --- a/pyscf/x2c/tdscf.py +++ b/pyscf/x2c/tdscf.py @@ -38,8 +38,8 @@ def gen_tda_operation(mf, fock_ao=None): def get_ab(mf, mo_energy=None, mo_coeff=None, mo_occ=None): r'''A and B matrices for TDDFT response function. - A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ia||bj) - B[i,a,j,b] = (ia||jb) + A[i,a,j,b] = \delta_{ab}\delta_{ij}(E_a - E_i) + (ai||jb) + B[i,a,j,b] = (ai||bj) ''' if mo_energy is None: mo_energy = mf.mo_energy if mo_coeff is None: mo_coeff = mf.mo_coeff @@ -56,7 +56,7 @@ def get_ab(mf, mo_energy=None, mo_coeff=None, mo_occ=None): nmo = nocc + nvir mo = numpy.hstack((orbo, orbv)) - e_ia = lib.direct_sum('a-i->ia', mo_energy[viridx], mo_energy[occidx]) + e_ia = mo_energy[viridx] - mo_energy[occidx,None] a = numpy.diag(e_ia.ravel()).reshape(nocc,nvir,nocc,nvir) b = numpy.zeros_like(a) @@ -64,10 +64,10 @@ def add_hf_(a, b, hyb=1): eri_mo = ao2mo.kernel(mol, [orbo, mo, mo, mo], intor='int2e_spinor') eri_mo = eri_mo.reshape(nocc,nmo,nmo,nmo) - a = a + numpy.einsum('iabj->iajb', eri_mo[:nocc,nocc:,nocc:,:nocc]) - a = a - numpy.einsum('ijba->iajb', eri_mo[:nocc,:nocc,nocc:,nocc:]) * hyb - b = b + numpy.einsum('iajb->iajb', eri_mo[:nocc,nocc:,:nocc,nocc:]) - b = b - numpy.einsum('jaib->iajb', eri_mo[:nocc,nocc:,:nocc,nocc:]) * hyb + a = a + numpy.einsum('iabj->iajb', eri_mo[:nocc,nocc:,nocc:,:nocc].conj()) + a = a - numpy.einsum('ijba->iajb', eri_mo[:nocc,:nocc,nocc:,nocc:].conj()) * hyb + b = b + numpy.einsum('iajb->iajb', eri_mo[:nocc,nocc:,:nocc,nocc:].conj()) + b = b - numpy.einsum('jaib->iajb', eri_mo[:nocc,nocc:,:nocc,nocc:].conj()) * hyb return a, b if isinstance(mf, dft.KohnShamDFT): @@ -123,9 +123,9 @@ def ud2tm(aa, ab, ba, bb): rho_ov_bb = numpy.einsum('ri,ra->ria', mo_ob.conj(), mo_vb) rho_ov = ud2tm(rho_ov_aa, rho_ov_ab, rho_ov_ba, rho_ov_bb) rho_vo = rho_ov.conj() - w_ov = numpy.einsum('tsr,tria->sria', wfxc, rho_ov) - a += lib.einsum('sria,srjb->iajb', w_ov, rho_vo) - b += lib.einsum('sria,srjb->iajb', w_ov, rho_ov) + w_vo = numpy.einsum('tsr,tria->sria', wfxc, rho_vo) + a += lib.einsum('sria,srjb->iajb', w_vo, rho_ov) + b += lib.einsum('sria,srjb->iajb', w_vo, rho_vo) elif ni.collinear[0] == 'c': rho = ni.eval_rho(mol, ao, dm0, mask, xctype, hermi=1) fxc = ni.eval_xc_eff(mf.xc, rho, deriv=2)[2] @@ -135,13 +135,13 @@ def ud2tm(aa, ab, ba, bb): rho_ov_b = numpy.einsum('ri,ra->ria', mo_ob.conj(), mo_vb) rho_vo_a = rho_ov_a.conj() rho_vo_b = rho_ov_b.conj() - w_ov = wv_a[:,:,None,None] * rho_ov_a - w_ov += wv_b[:,:,None,None] * rho_ov_b - wa_ov, wb_ov = w_ov - a += lib.einsum('ria,rjb->iajb', wa_ov, rho_vo_a) - a += lib.einsum('ria,rjb->iajb', wb_ov, rho_vo_b) - b += lib.einsum('ria,rjb->iajb', wa_ov, rho_ov_a) - b += lib.einsum('ria,rjb->iajb', wb_ov, rho_ov_b) + w_vo = wv_a[:,:,None,None] * rho_vo_a + w_vo += wv_b[:,:,None,None] * rho_vo_b + wa_vo, wb_vo = w_vo + a += lib.einsum('ria,rjb->iajb', wa_vo, rho_ov_a) + a += lib.einsum('ria,rjb->iajb', wb_vo, rho_ov_b) + b += lib.einsum('ria,rjb->iajb', wa_vo, rho_vo_a) + b += lib.einsum('ria,rjb->iajb', wb_vo, rho_vo_b) else: raise NotImplementedError(ni.collinear) @@ -166,9 +166,9 @@ def ud2tm(aa, ab, ba, bb): rho_ov_bb[1:4] += numpy.einsum('xri,ra->xria', mo_ob[1:4].conj(), mo_vb[0]) rho_ov = ud2tm(rho_ov_aa, rho_ov_ab, rho_ov_ba, rho_ov_bb) rho_vo = rho_ov.conj() - w_ov = numpy.einsum('txsyr,txria->syria', wfxc, rho_ov) - a += lib.einsum('syria,syrjb->iajb', w_ov, rho_vo) - b += lib.einsum('syria,syrjb->iajb', w_ov, rho_ov) + w_vo = numpy.einsum('txsyr,txria->syria', wfxc, rho_vo) + a += lib.einsum('syria,syrjb->iajb', w_vo, rho_ov) + b += lib.einsum('syria,syrjb->iajb', w_vo, rho_vo) elif ni.collinear[0] == 'c': rho = ni.eval_rho(mol, ao, dm0, mask, xctype, hermi=1) fxc = ni.eval_xc_eff(mf.xc, rho, deriv=2)[2] @@ -180,13 +180,13 @@ def ud2tm(aa, ab, ba, bb): rho_ov_b[1:4] += numpy.einsum('ri,xra->xria', mo_ob[0].conj(), mo_vb[1:4]) rho_vo_a = rho_ov_a.conj() rho_vo_b = rho_ov_b.conj() - w_ov = numpy.einsum('xsyr,xria->syria', wv_a, rho_ov_a) - w_ov += numpy.einsum('xsyr,xria->syria', wv_b, rho_ov_b) - wa_ov, wb_ov = w_ov - a += lib.einsum('xria,xrjb->iajb', wa_ov, rho_vo_a) - a += lib.einsum('xria,xrjb->iajb', wb_ov, rho_vo_b) - b += lib.einsum('xria,xrjb->iajb', wa_ov, rho_ov_a) - b += lib.einsum('xria,xrjb->iajb', wb_ov, rho_ov_b) + w_vo = numpy.einsum('xsyr,xria->syria', wv_a, rho_vo_a) + w_vo += numpy.einsum('xsyr,xria->syria', wv_b, rho_vo_b) + wa_vo, wb_vo = w_vo + a += lib.einsum('xria,xrjb->iajb', wa_vo, rho_ov_a) + a += lib.einsum('xria,xrjb->iajb', wb_vo, rho_ov_b) + b += lib.einsum('xria,xrjb->iajb', wa_vo, rho_vo_a) + b += lib.einsum('xria,xrjb->iajb', wb_vo, rho_vo_b) else: raise NotImplementedError(ni.collinear) @@ -225,9 +225,9 @@ def ud2tm(aa, ab, ba, bb): rho_ov_bb = numpy.vstack([rho_ov_bb, tau_ov_bb[numpy.newaxis]]) rho_ov = ud2tm(rho_ov_aa, rho_ov_ab, rho_ov_ba, rho_ov_bb) rho_vo = rho_ov.conj() - w_ov = numpy.einsum('txsyr,txria->syria', wfxc, rho_ov) - a += lib.einsum('syria,syrjb->iajb', w_ov, rho_vo) - b += lib.einsum('syria,syrjb->iajb', w_ov, rho_ov) + w_vo = numpy.einsum('txsyr,txria->syria', wfxc, rho_vo) + a += lib.einsum('syria,syrjb->iajb', w_vo, rho_ov) + b += lib.einsum('syria,syrjb->iajb', w_vo, rho_vo) elif ni.collinear[0] == 'c': rho = ni.eval_rho(mol, ao, dm0, mask, xctype, hermi=1, with_lapl=False) fxc = ni.eval_xc_eff(mf.xc, rho, deriv=2)[2] @@ -243,13 +243,13 @@ def ud2tm(aa, ab, ba, bb): rho_ov_b = numpy.vstack([rho_ov_b, tau_ov_b[numpy.newaxis]]) rho_vo_a = rho_ov_a.conj() rho_vo_b = rho_ov_b.conj() - w_ov = numpy.einsum('xsyr,xria->syria', wv_a, rho_ov_a) - w_ov += numpy.einsum('xsyr,xria->syria', wv_b, rho_ov_b) - wa_ov, wb_ov = w_ov - a += lib.einsum('xria,xrjb->iajb', wa_ov, rho_vo_a) - a += lib.einsum('xria,xrjb->iajb', wb_ov, rho_vo_b) - b += lib.einsum('xria,xrjb->iajb', wa_ov, rho_ov_a) - b += lib.einsum('xria,xrjb->iajb', wb_ov, rho_ov_b) + w_vo = numpy.einsum('xsyr,xria->syria', wv_a, rho_vo_a) + w_vo += numpy.einsum('xsyr,xria->syria', wv_b, rho_vo_b) + wa_vo, wb_vo = w_vo + a += lib.einsum('xria,xrjb->iajb', wa_vo, rho_ov_a) + a += lib.einsum('xria,xrjb->iajb', wb_vo, rho_ov_b) + b += lib.einsum('xria,xrjb->iajb', wa_vo, rho_vo_a) + b += lib.einsum('xria,xrjb->iajb', wb_vo, rho_vo_b) else: raise NotImplementedError(ni.collinear) From fa74a318a923aff2e945835975d8bef586a8e4f1 Mon Sep 17 00:00:00 2001 From: Kyle Bystrom Date: Wed, 4 Dec 2024 11:56:25 -0500 Subject: [PATCH 34/35] fix pair_mask bug in _dot_aow_ao_frac --- pyscf/dft/test/test_numint.py | 10 ++++++++++ pyscf/lib/dft/nr_numint_sparse.c | 2 +- 2 files changed, 11 insertions(+), 1 deletion(-) diff --git a/pyscf/dft/test/test_numint.py b/pyscf/dft/test/test_numint.py index 0f7cd9115d..2990fdf3cb 100644 --- a/pyscf/dft/test/test_numint.py +++ b/pyscf/dft/test/test_numint.py @@ -177,10 +177,20 @@ def test_dot_ao_ao_high_cost(self): ao = dft.numint.eval_ao(mol, mf.grids.coords, deriv=1) nao = ao.shape[1] ao_loc = mol.ao_loc_nr() + cutoff = mf.grids.cutoff * 1e2 + cutoff2 = numint.CUTOFF * 1e2 + nbins = numint.NBINS * 2 - int(numint.NBINS * numpy.log(cutoff) + / numpy.log(mf.grids.cutoff)) + pair_mask = mol.get_overlap_cond() < -numpy.log(cutoff2) + wv = numpy.ones(ao.shape[1]) res0 = lib.dot(ao[0].T, ao[1]) res1 = dft.numint._dot_ao_ao(mol, ao[0], ao[1], non0tab, shls_slice=(0,mol.nbas), ao_loc=ao_loc) + res2 = dft.numint._dot_ao_ao_sparse(ao[0], ao[1], wv, nbins, + non0tab, pair_mask, ao_loc, + hermi=0) self.assertAlmostEqual(abs(res0 - res1).max(), 0, 9) + self.assertAlmostEqual(abs(res0 - res2).max(), 0, 9) def test_eval_rho(self): numpy.random.seed(10) diff --git a/pyscf/lib/dft/nr_numint_sparse.c b/pyscf/lib/dft/nr_numint_sparse.c index 156c2fbb99..0409060f15 100644 --- a/pyscf/lib/dft/nr_numint_sparse.c +++ b/pyscf/lib/dft/nr_numint_sparse.c @@ -499,7 +499,7 @@ for (n = 0; n < ALIGNMENT; n++) { for (jsh = jsh0; jsh < jsh1; jsh++) { si_j = screen_index[gblk0 * nbas + jsh]; - if (si_j >= nbins_j && pair_mask[ish+nbas+jsh]) { + if (si_j >= nbins_j && pair_mask[ish*nbas+jsh]) { j0 = ao_loc[jsh]; j1 = ao_loc[jsh+1]; ij = (i - ioff) * nj - joff; From c58968907adc96bc748591c9d72f1bc2c8ee66dc Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Fri, 6 Dec 2024 09:30:26 -0800 Subject: [PATCH 35/35] Multiple small fixes: bugs, comments, and tests (#2526) * Handle MultiGridFFTDF2 in scf._response_functions * Improve the output message when generating DF etb auxbasis * NumPy objects in Mole.dumps * Set hermi=0 as the default for df_jk.get_jk * Fixes and updates for pbc.dft.numint * Changing contraction order in eval_rho to reduce required FLOPs * Update to_gpu interface for PBC modules * Fix ASE interface * Fix a TDDFT lr_eig convergence check bug * Handling the leading '#' in basis string * Exclude kpt, kpts and some attributes from to_gpu function * Fix undefined variable in tdscf._lr_eig * Add examples for DFT+U * Update DFT-D3 example * Add geometry optimization examples * Exclude attribute mesh from to_gpu function * Dyall basis missing from pip release * max_cycle=0 bug in SOSCF (fix #2529) * Adjust soscf tests * Update the to_gpu conversion function * Fix Coulomb imaginary part checker * Adjust the initialization of some attributes --- CHANGELOG | 1 + examples/dft/16-dft_d3.py | 23 +++++++------- examples/geomopt/16-apply_soscf.py | 36 ++++++++++++++++++++++ examples/pbc/22-dft+u.py | 40 +++++++++++++++++++++++++ pyscf/df/addons.py | 4 +-- pyscf/df/autoaux.py | 4 +++ pyscf/df/df_jk.py | 15 +++++----- pyscf/dft/numint.py | 4 +-- pyscf/dft/rks.py | 6 ++-- pyscf/gto/basis/dyall-basis/__init__.py | 0 pyscf/gto/basis/parse_cp2k.py | 15 +++++----- pyscf/gto/basis/parse_nwchem.py | 35 +++++++++++++++------- pyscf/gto/mole.py | 10 +++---- pyscf/gto/test/test_basis_parser.py | 25 +++++++++++++++- pyscf/lib/misc.py | 10 +++++-- pyscf/pbc/df/aft.py | 6 ++-- pyscf/pbc/df/fft.py | 6 ++-- pyscf/pbc/dft/krks.py | 13 ++++---- pyscf/pbc/dft/krks_ksymm.py | 13 ++++---- pyscf/pbc/dft/krkspu.py | 29 ------------------ pyscf/pbc/dft/krkspu_ksymm.py | 30 ------------------- pyscf/pbc/dft/kuks.py | 18 +++++------ pyscf/pbc/dft/kuks_ksymm.py | 13 ++++---- pyscf/pbc/dft/kukspu.py | 27 ----------------- pyscf/pbc/dft/kukspu_ksymm.py | 30 ------------------- pyscf/pbc/dft/numint.py | 32 +++++++++++++++----- pyscf/pbc/dft/rks.py | 5 ++-- pyscf/pbc/gto/cell.py | 7 ++--- pyscf/pbc/scf/khf.py | 2 +- pyscf/pbc/scf/khf_ksymm.py | 2 +- pyscf/pbc/scf/kuhf.py | 2 +- pyscf/pbc/scf/kuhf_ksymm.py | 2 +- pyscf/pbc/tools/lattice.py | 6 ++-- pyscf/scf/_response_functions.py | 24 +++++++-------- pyscf/soscf/newton_ah.py | 5 +++- pyscf/soscf/test/test_newton_ah.py | 9 ++++++ pyscf/tdscf/_lr_eig.py | 8 +++-- pyscf/tdscf/test/test_tduhf.py | 5 ++-- 38 files changed, 279 insertions(+), 243 deletions(-) create mode 100644 examples/geomopt/16-apply_soscf.py create mode 100644 examples/pbc/22-dft+u.py create mode 100644 pyscf/gto/basis/dyall-basis/__init__.py diff --git a/CHANGELOG b/CHANGELOG index 2a06cc3fa2..ee1df42cf4 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -366,6 +366,7 @@ PySCF 1.7.6 (2021-03-28) - Auxiliary second-order Green's function perturbation theory (AGF2) - Smearing for molecules - Visscher small component correction approximation for DHF + - DFT+U * Improved - Threading safety in Mole temporary context - Basis parser to support arithmetic expressions in basis data diff --git a/examples/dft/16-dft_d3.py b/examples/dft/16-dft_d3.py index 546bfdfc24..c8e772db3a 100644 --- a/examples/dft/16-dft_d3.py +++ b/examples/dft/16-dft_d3.py @@ -6,18 +6,21 @@ ''' D3 and D4 Dispersion. -This is a simplified dispersion interface to -d3 (https://github.com/dftd3/simple-dftd3) and -d4 (https://github.com/dftd4/dftd4) libraries. -This interface can automatically configure the necessary settings including -dispersion, xc, and nlc attributes of PySCF mean-field objects. However, -advanced features of d3 and d4 program are not available. +This example shows the functionality of the pyscf-dispersion extension, which +implements a simplified interface to d3 (https://github.com/dftd3/simple-dftd3) +and d4 (https://github.com/dftd4/dftd4) libraries. This interface can +automatically configure the necessary settings including dispersion, xc, and nlc +attributes of PySCF mean-field objects. However, advanced features of d3 and d4 +program are not available. To execute the code in this example, you would need +to install the pyscf-dispersion extension: + +pip install pyscf-dispersion If you need to access more features d3 and d4 libraries, such as overwriting the dispersion parameters, you can use the wrapper provided by the simple-dftd3 and -dftd4 libraries. When using these libraries, please disable the .disp attribute -of the underlying mean-field object, and properly set the .xc and .nlc attributes -following this example. +dftd4 libraries. When accessing dispersion through the APIs of these libraries, +please disable the .disp attribute of the mean-field object, and properly set +the .xc and .nlc attributes as shown in this example. ''' mol = pyscf.M( @@ -134,7 +137,7 @@ mf.disp = 'd4' mf.kernel() # Crash -# Please note, not every xc functional can be used for D3/D4 corrections. +# Please note, NOT every xc functional can be used for D3/D4 corrections. # For the valid xc and D3/D4 combinations, please refer to # https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml # https://github.com/dftd4/dftd4/blob/main/assets/parameters.toml diff --git a/examples/geomopt/16-apply_soscf.py b/examples/geomopt/16-apply_soscf.py new file mode 100644 index 0000000000..8ddcacb672 --- /dev/null +++ b/examples/geomopt/16-apply_soscf.py @@ -0,0 +1,36 @@ +#!/usr/bin/env python + +''' +Automatically apply SOSCF for unconverged SCF calculations in geometry optimization. +''' + +import pyscf +from pyscf.geomopt import geometric_solver, as_pyscf_method + +# Force SCF to stop early at an unconverged state +pyscf.scf.hf.RHF.max_cycle = 5 + +mol = pyscf.M( + atom=''' + O 0 0 0 + H 0 .7 .8 + H 0 -.7 .8 + ''') +mf = mol.RHF() +try: + mol_eq = geometric_solver.optimize(mf) +except RuntimeError: + print('geometry optimization should stop for unconverged calculation') + +# Apply SOSCF when SCF is not converged +mf_scanner = mf.as_scanner() +def apply_soscf_as_needed(mol): + mf_scanner(mol) + if not mf_scanner.converged: + mf_soscf = mf_scanner.newton().run() + for key in ['converged', 'mo_energy', 'mo_coeff', 'mo_occ', 'e_tot', 'scf_summary']: + setattr(mf_scanner, key, getattr(mf_soscf, key)) + grad = mf_scanner.Gradients().kernel() + return mf_scanner.e_tot, grad + +mol_eq = geometric_solver.optimize(as_pyscf_method(mol, apply_soscf_as_needed)) diff --git a/examples/pbc/22-dft+u.py b/examples/pbc/22-dft+u.py new file mode 100644 index 0000000000..0414e2d7b3 --- /dev/null +++ b/examples/pbc/22-dft+u.py @@ -0,0 +1,40 @@ +#!/usr/bin/env python + +''' +DFT+U with kpoint sampling +''' + +from pyscf.pbc import gto, dft +cell = gto.Cell() +cell.unit = 'A' +cell.atom = 'C 0., 0., 0.; C 0.8917, 0.8917, 0.8917' +cell.a = '''0. 1.7834 1.7834 + 1.7834 0. 1.7834 + 1.7834 1.7834 0. ''' + +cell.basis = 'gth-dzvp' +cell.pseudo = 'gth-pade' +cell.verbose = 4 +cell.build() + +kmesh = [2, 2, 2] +kpts = cell.make_kpts(kmesh) +# Add U term to the 2p orbital of the second Carbon atom +U_idx = ['1 C 2p'] +U_val = [5.0] +mf = dft.KRKSpU(cell, kpts, U_idx=U_idx, U_val=U_val, minao_ref='gth-szv') +print(mf.U_idx) +print(mf.U_val) +mf.run() + +# When space group symmetry in k-point samples is enabled, the symmetry adapted +# DFT+U method will be invoked automatically. +kpts = cell.make_kpts( + kmesh, wrap_around=True, space_group_symmetry=True, time_reversal_symmetry=True) +# Add U term to 2s and 2p orbitals +U_idx = ['2p', '2s'] +U_val = [5.0, 2.0] +mf = dft.KUKSpU(cell, kpts, U_idx=U_idx, U_val=U_val, minao_ref='gth-szv') +print(mf.U_idx) +print(mf.U_val) +mf.run() diff --git a/pyscf/df/addons.py b/pyscf/df/addons.py index eef19180a1..6435aefd4a 100644 --- a/pyscf/df/addons.py +++ b/pyscf/df/addons.py @@ -151,8 +151,8 @@ def aug_etb_for_dfbasis(mol, dfbasis=DFBASIS, beta=ETB_BETA, if etb: newbasis[symb] = gto.expand_etbs(etb) for l, n, emin, beta in etb: - logger.info(mol, 'l = %d, exps = %s * %g^n for n = 0..%d', - l, emin, beta, n-1) + logger.info(mol, 'ETB for %s: l = %d, exps = %s * %g^n , n = 0..%d', + symb, l, emin, beta, n-1) else: raise RuntimeError(f'Failed to generate even-tempered auxbasis for {symb}') diff --git a/pyscf/df/autoaux.py b/pyscf/df/autoaux.py index b56b745416..ef33fa75c3 100644 --- a/pyscf/df/autoaux.py +++ b/pyscf/df/autoaux.py @@ -24,6 +24,7 @@ from math import factorial import numpy as np from pyscf import gto +from pyscf.lib import logger F_LAUX = np.array([20 , 7.0, 4.0, 4.0, 3.5, 2.5, 2.0, 2.0]) BETA_BIG = np.array([1.8, 2.0, 2.2, 2.2, 2.2, 2.3, 3.0, 3.0]) @@ -136,6 +137,9 @@ def expand(symb): Z = gto.charge(symb) etb = _auto_aux_element(Z, mol._basis[symb]) if etb: + for l, n, emin, beta in etb: + logger.info(mol, 'ETB for %s: l = %d, exps = %s * %g^n , n = 0..%d', + symb, l, emin, beta, n-1) return gto.expand_etbs(etb) raise RuntimeError(f'Failed to generate even-tempered auxbasis for {symb}') diff --git a/pyscf/df/df_jk.py b/pyscf/df/df_jk.py index 972b7e2033..9e5670537f 100644 --- a/pyscf/df/df_jk.py +++ b/pyscf/df/df_jk.py @@ -236,7 +236,7 @@ def to_gpu(self): return lib.to_gpu(self, obj) -def get_jk(dfobj, dm, hermi=1, with_j=True, with_k=True, direct_scf_tol=1e-13): +def get_jk(dfobj, dm, hermi=0, with_j=True, with_k=True, direct_scf_tol=1e-13): assert (with_j or with_k) if (not with_k and not dfobj.mol.incore_anyway and # 3-center integral tensor is not initialized @@ -266,8 +266,7 @@ def get_jk(dfobj, dm, hermi=1, with_j=True, with_k=True, direct_scf_tol=1e-13): if not with_k: for eri1 in dfobj.loop(): # uses numpy.matmul - vj += (dmtril @ eri1.T) @ eri1 - + vj += dmtril.dot(eri1.T).dot(eri1) elif getattr(dm, 'mo_coeff', None) is not None: #TODO: test whether dm.mo_coeff matching dm @@ -297,7 +296,8 @@ def get_jk(dfobj, dm, hermi=1, with_j=True, with_k=True, direct_scf_tol=1e-13): assert (nao_pair == nao*(nao+1)//2) if with_j: # uses numpy.matmul - vj += (dmtril @ eri1.T) @ eri1 + vj += dmtril.dot(eri1.T).dot(eri1) + for k in range(nset): nocc = orbo[k].shape[1] if nocc > 0: @@ -324,8 +324,7 @@ def get_jk(dfobj, dm, hermi=1, with_j=True, with_k=True, direct_scf_tol=1e-13): naux, nao_pair = eri1.shape if with_j: # uses numpy.matmul - vj += (dmtril @ eri1.T) @ eri1 - + vj += dmtril.dot(eri1.T).dot(eri1) for k in range(nset): buf1 = buf[0,:naux] @@ -344,7 +343,7 @@ def get_jk(dfobj, dm, hermi=1, with_j=True, with_k=True, direct_scf_tol=1e-13): logger.timer(dfobj, 'df vj and vk', *t0) return vj, vk -def get_j(dfobj, dm, hermi=1, direct_scf_tol=1e-13): +def get_j(dfobj, dm, hermi=0, direct_scf_tol=1e-13): from pyscf.scf import _vhf from pyscf.scf import jk from pyscf.df import addons @@ -437,7 +436,7 @@ def get_j(dfobj, dm, hermi=1, direct_scf_tol=1e-13): return numpy.asarray(vj).reshape(dm_shape) -def r_get_jk(dfobj, dms, hermi=1, with_j=True, with_k=True): +def r_get_jk(dfobj, dms, hermi=0, with_j=True, with_k=True): '''Relativistic density fitting JK''' t0 = (logger.process_clock(), logger.perf_counter()) mol = dfobj.mol diff --git a/pyscf/dft/numint.py b/pyscf/dft/numint.py index 0f9dae11e5..274e73646c 100644 --- a/pyscf/dft/numint.py +++ b/pyscf/dft/numint.py @@ -176,9 +176,9 @@ def eval_rho(mol, ao, dm, non0tab=None, xctype='LDA', hermi=0, if hermi: rho[1:4] *= 2 # *2 for + einsum('pi,ij,pj->p', ao[i], dm, ao[0]) else: + c1 = _dot_ao_dm(mol, ao[0], dm.conj().T, non0tab, shls_slice, ao_loc) for i in range(1, 4): - c1 = _dot_ao_dm(mol, ao[i], dm, non0tab, shls_slice, ao_loc) - rho[i] += _contract_rho(c1, ao[0]) + rho[i] += _contract_rho(c1, ao[i]) else: # meta-GGA if with_lapl: # rho[4] = \nabla^2 rho, rho[5] = 1/2 |nabla f|^2 diff --git a/pyscf/dft/rks.py b/pyscf/dft/rks.py index 8c60907aec..78b960fbd5 100644 --- a/pyscf/dft/rks.py +++ b/pyscf/dft/rks.py @@ -322,6 +322,9 @@ class KohnShamDFT: _keys = {'xc', 'nlc', 'grids', 'disp', 'nlcgrids', 'small_rho_cutoff'} + # Use rho to filter grids + small_rho_cutoff = getattr(__config__, 'dft_rks_RKS_small_rho_cutoff', 1e-7) + def __init__(self, xc='LDA,VWN'): # By default, self.nlc = '' and self.disp = None self.xc = xc @@ -333,9 +336,6 @@ def __init__(self, xc='LDA,VWN'): self.nlcgrids = gen_grid.Grids(self.mol) self.nlcgrids.level = getattr( __config__, 'dft_rks_RKS_nlcgrids_level', self.nlcgrids.level) - # Use rho to filter grids - self.small_rho_cutoff = getattr( - __config__, 'dft_rks_RKS_small_rho_cutoff', 1e-7) ################################################## # don't modify the following attributes, they are not input options self._numint = numint.NumInt() diff --git a/pyscf/gto/basis/dyall-basis/__init__.py b/pyscf/gto/basis/dyall-basis/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/pyscf/gto/basis/parse_cp2k.py b/pyscf/gto/basis/parse_cp2k.py index bf624140ca..fafcf5a195 100644 --- a/pyscf/gto/basis/parse_cp2k.py +++ b/pyscf/gto/basis/parse_cp2k.py @@ -53,12 +53,14 @@ def parse(string, symb=None, optimize=False): ''' if symb is not None: raw_data = list(filter(None, re.split(BASIS_SET_DELIMITER, string))) - string = _search_basis_block(raw_data, symb) - if not string: + line_data = _search_basis_block(raw_data, symb) + if not line_data: raise BasisNotFoundError(f'Basis not found for {symb}') + else: + line_data = string.splitlines() bastxt = [] - for dat in string.splitlines(): + for dat in line_data: x = dat.split('#')[0].strip() if (x and not x.startswith('END') and not x.startswith('BASIS')): bastxt.append(x) @@ -122,8 +124,7 @@ def _parse(blines, optimize=False): def search_seg(basisfile, symb): with open(basisfile, 'r') as fin: fdata = re.split(BASIS_SET_DELIMITER, fin.read()) - raw_basis = _search_basis_block(fdata[1:], symb) - if not raw_basis: + line_data = _search_basis_block(fdata[1:], symb) + if not line_data: raise BasisNotFoundError(f'Basis for {symb} not found in {basisfile}') - return [x.strip() for x in raw_basis.splitlines() - if x.strip() and 'END' not in x] + return [x for x in line_data if x and 'END' not in x] diff --git a/pyscf/gto/basis/parse_nwchem.py b/pyscf/gto/basis/parse_nwchem.py index 988ef45480..ab6255b641 100644 --- a/pyscf/gto/basis/parse_nwchem.py +++ b/pyscf/gto/basis/parse_nwchem.py @@ -81,12 +81,14 @@ def parse(string, symb=None, optimize=True): ''' if symb is not None: symb = _std_symbol(symb) - string = _search_basis_block(re.split(BASIS_SET_DELIMITER, string), symb) - if not string: + line_data = _search_basis_block(re.split(BASIS_SET_DELIMITER, string), symb) + if not line_data: raise BasisNotFoundError('Basis not found for %s' % symb) + else: + line_data = string.splitlines() raw_basis = [] - for dat in string.splitlines(): + for dat in line_data: dat = dat.split('#')[0].strip() # Use # to start comments dat_upper = dat.upper() if (dat and not dat_upper.startswith('END') and not dat_upper.startswith('BASIS')): @@ -153,17 +155,30 @@ def search_seg(basisfile, symb): symb = _std_symbol(symb) with open(basisfile, 'r') as fin: fdata = re.split(BASIS_SET_DELIMITER, fin.read()) - raw_basis = _search_basis_block(fdata, symb) - return [x for x in raw_basis.splitlines() if x and 'END' not in x] + line_data = _search_basis_block(fdata, symb) + return [x for x in line_data if x and 'END' not in x] def _search_basis_block(raw_data, symb): - raw_basis = '' + line_data = [] for dat in raw_data: dat0 = dat.split(None, 1) - if dat0 and dat0[0] == symb: - raw_basis = dat - break - return raw_basis + if not dat0: + continue + + if dat0[0] == symb: + return dat.splitlines() + + elif dat0[0][0] == '#': + basis_lines = dat.splitlines() + for i, line in enumerate(basis_lines): + # Skip all leading '# xxx' lines and empty lines + if not line or line.lstrip()[0] == '#': + continue + elif line.split(None, 1)[0] == symb: + return basis_lines[i:] + else: + break + return line_data def convert_basis_to_nwchem(symb, basis): '''Convert the internal basis format to NWChem format string''' diff --git a/pyscf/gto/mole.py b/pyscf/gto/mole.py index 87245def01..bf25c7bfb9 100644 --- a/pyscf/gto/mole.py +++ b/pyscf/gto/mole.py @@ -1257,16 +1257,12 @@ def dumps(mol): exclude_keys = {'output', 'stdout', '_keys', '_ctx_lock', # Constructing in function loads 'symm_orb', 'irrep_id', 'irrep_name'} - # FIXME: nparray and kpts for cell objects may need to be excluded - nparray_keys = {'_atm', '_bas', '_env', '_ecpbas', - '_symm_orig', '_symm_axes'} - moldic = dict(mol.__dict__) for k in exclude_keys: if k in moldic: del (moldic[k]) - for k in nparray_keys: - if isinstance(moldic[k], numpy.ndarray): + for k in moldic: + if isinstance(moldic[k], (numpy.ndarray, numpy.generic)): moldic[k] = moldic[k].tolist() moldic['atom'] = repr(mol.atom) moldic['basis']= repr(mol.basis) @@ -1288,6 +1284,8 @@ def skip_value(dic): dic1[k] = list(v) elif isinstance(v, dict): dic1[k] = skip_value(v) + elif isinstance(v, np.generic): + dic1[k] = v.tolist() else: msg =('Function mol.dumps drops attribute %s because ' 'it is not JSON-serializable' % k) diff --git a/pyscf/gto/test/test_basis_parser.py b/pyscf/gto/test/test_basis_parser.py index db8d7873a4..33a0323e25 100644 --- a/pyscf/gto/test/test_basis_parser.py +++ b/pyscf/gto/test/test_basis_parser.py @@ -37,7 +37,6 @@ def test_parse_pople(self): self.assertRaises(KeyError, gto.basis._parse_pople_basis, '631g++', 'C') def test_basis_load(self): - self.assertRaises(BasisNotFoundError, gto.basis.load, __file__, 'H') self.assertRaises(BasisNotFoundError, gto.basis.load, 'abas', 'H') self.assertEqual(len(gto.basis.load('631++g**', 'C')), 8) @@ -94,6 +93,30 @@ def test_parse_basis(self): basis_dat = gto.basis.parse_nwchem.parse(basis_str) self.assertEqual(len(basis_dat), 3) + basis_str = ''' +#BASIS SET: (3s) -> [1s] +H S + 18.7311370 0.03349460 + 2.8253937 0.23472695 + 0.6401217 0.81375733 +#BASIS SET: +#C S +# 1.5 1. +C SP + 0.25 1. 1.''' + basis_dat = gto.basis.parse_nwchem.parse(basis_str, 'C') + self.assertEqual(len(basis_dat), 2) + + bas = gto.parse(r''' +# C S +# 0.2222899 1. + C S + 2.9412494 0.15591627 + 0.6834831 0.60768372 + 0.2222899 0.39195739''', + 'C') + self.assertEqual(len(bas), 1) + def test_parse_ecp(self): ecp_str = ''' # diff --git a/pyscf/lib/misc.py b/pyscf/lib/misc.py index 86fa81d44e..01b4698235 100644 --- a/pyscf/lib/misc.py +++ b/pyscf/lib/misc.py @@ -1497,6 +1497,10 @@ def __getattr__(self, key): omniobj.mol = omniobj omniobj._scf = omniobj omniobj.base = omniobj +omniobj.precision = 1e-8 # utilized by several pbc modules + +# Attributes that are kept in np.ndarray during the to_gpu conversion +_ATTRIBUTES_IN_NPARRAY = {'kpt', 'kpts', 'kpts_band', 'mesh', 'frozen'} def to_gpu(method, out=None): '''Convert a method to its corresponding GPU variant, and recursively @@ -1539,9 +1543,11 @@ def to_gpu(method, out=None): for key in keys: val = getattr(method, key) if isinstance(val, numpy.ndarray): - val = cupy.asarray(val) + if key not in _ATTRIBUTES_IN_NPARRAY: + val = cupy.asarray(val) elif hasattr(val, 'to_gpu'): val = val.to_gpu() setattr(out, key, val) - out.reset() + if hasattr(out, 'reset'): + out.reset() return out diff --git a/pyscf/pbc/df/aft.py b/pyscf/pbc/df/aft.py index a68b62f7cb..1440cc7f63 100644 --- a/pyscf/pbc/df/aft.py +++ b/pyscf/pbc/df/aft.py @@ -571,6 +571,9 @@ class AFTDF(lib.StreamObject, AFTDFMixin): 'cell', 'mesh', 'kpts', 'time_reversal_symmetry', 'blockdim', } + # to mimic molecular DF object + blockdim = getattr(__config__, 'pbc_df_df_DF_blockdim', 240) + def __init__(self, cell, kpts=np.zeros((1,3))): self.cell = cell self.stdout = cell.stdout @@ -580,9 +583,6 @@ def __init__(self, cell, kpts=np.zeros((1,3))): self.kpts = kpts self.time_reversal_symmetry = True - # to mimic molecular DF object - self.blockdim = getattr(__config__, 'pbc_df_df_DF_blockdim', 240) - # The following attributes are not input options. self._rsh_df = {} # Range separated Coulomb DF objects diff --git a/pyscf/pbc/df/fft.py b/pyscf/pbc/df/fft.py index 4f179513ee..42917e6fa2 100644 --- a/pyscf/pbc/df/fft.py +++ b/pyscf/pbc/df/fft.py @@ -161,6 +161,9 @@ class FFTDF(lib.StreamObject): '''Density expansion on plane waves ''' + # to mimic molecular DF object + blockdim = getattr(__config__, 'pbc_df_df_DF_blockdim', 240) + _keys = { 'cell', 'kpts', 'grids', 'mesh', 'blockdim', 'exxdiv', } @@ -185,9 +188,6 @@ def __init__(self, cell, kpts=numpy.zeros((1,3))): # attraction. self.mesh = cell.mesh - # to mimic molecular DF object - self.blockdim = getattr(__config__, 'pbc_df_df_DF_blockdim', 240) - # The following attributes are not input options. # self.exxdiv has no effects. It was set in the get_k_kpts function to # mimic the KRHF/KUHF object in the call to tools.get_coulG. diff --git a/pyscf/pbc/dft/krks.py b/pyscf/pbc/dft/krks.py index 56a3b7ce7d..4a8d3d91da 100644 --- a/pyscf/pbc/dft/krks.py +++ b/pyscf/pbc/dft/krks.py @@ -117,7 +117,7 @@ def get_veff(ks, cell=None, dm=None, dm_last=0, vhf_last=0, hermi=1, exc -= np.einsum('Kij,Kji', dm, vk).real * .5 * .5 * weight if ground_state: - ecoul = np.einsum('Kij,Kji', dm, vj).real * .5 * weight + ecoul = np.einsum('Kij,Kji', dm, vj) * .5 * weight else: ecoul = None @@ -146,16 +146,17 @@ def energy_elec(mf, dm_kpts=None, h1e_kpts=None, vhf=None): weight = 1./len(h1e_kpts) e1 = weight * np.einsum('kij,kji', h1e_kpts, dm_kpts) ecoul = vhf.ecoul - tot_e = e1 + ecoul + vhf.exc + exc = vhf.exc + tot_e = e1 + ecoul + exc mf.scf_summary['e1'] = e1.real mf.scf_summary['coul'] = ecoul.real - mf.scf_summary['exc'] = vhf.exc.real - logger.debug(mf, 'E1 = %s Ecoul = %s Exc = %s', e1, ecoul, vhf.exc) - if khf.CHECK_COULOMB_IMAG and abs(ecoul.imag > mf.cell.precision*10): + mf.scf_summary['exc'] = exc.real + logger.debug(mf, 'E1 = %s Ecoul = %s Exc = %s', e1, ecoul, exc) + if khf.CHECK_COULOMB_IMAG and abs(ecoul.imag) > mf.cell.precision*10: logger.warn(mf, "Coulomb energy has imaginary part %s. " "Coulomb integrals (e-e, e-N) may not converge !", ecoul.imag) - return tot_e.real, vhf.ecoul + vhf.exc + return tot_e.real, ecoul.real + exc.real class KRKS(rks.KohnShamDFT, khf.KRHF): '''RKS class adapted for PBCs with k-point sampling. diff --git a/pyscf/pbc/dft/krks_ksymm.py b/pyscf/pbc/dft/krks_ksymm.py index a13c26db61..4b890ce13d 100644 --- a/pyscf/pbc/dft/krks_ksymm.py +++ b/pyscf/pbc/dft/krks_ksymm.py @@ -110,7 +110,7 @@ def get_veff(ks, cell=None, dm=None, dm_last=0, vhf_last=0, hermi=1, exc -= np.einsum('K,Kij,Kji', weight, dm, vk).real * .5 * .5 if ground_state: - ecoul = np.einsum('K,Kij,Kji', weight, dm, vj).real * .5 + ecoul = np.einsum('K,Kij,Kji', weight, dm, vj) * .5 else: ecoul = None @@ -170,16 +170,17 @@ def energy_elec(self, dm_kpts=None, h1e_kpts=None, vhf=None): weight = self.kpts.weights_ibz e1 = np.einsum('k,kij,kji', weight, h1e_kpts, dm_kpts) ecoul = vhf.ecoul - tot_e = e1 + ecoul + vhf.exc + exc = vhf.exc + tot_e = e1 + ecoul + exc self.scf_summary['e1'] = e1.real self.scf_summary['coul'] = ecoul.real - self.scf_summary['exc'] = vhf.exc.real - logger.debug(self, 'E1 = %s Ecoul = %s Exc = %s', e1, ecoul, vhf.exc) - if khf.CHECK_COULOMB_IMAG and abs(ecoul.imag > self.cell.precision*10): + self.scf_summary['exc'] = exc.real + logger.debug(self, 'E1 = %s Ecoul = %s Exc = %s', e1, ecoul, exc) + if khf.CHECK_COULOMB_IMAG and abs(ecoul.imag) > self.cell.precision*10: logger.warn(self, "Coulomb energy has imaginary part %s. " "Coulomb integrals (e-e, e-N) may not converge !", ecoul.imag) - return tot_e.real, vhf.ecoul + vhf.exc + return tot_e.real, ecoul.real + exc.real def to_hf(self): '''Convert to KRHF object.''' diff --git a/pyscf/pbc/dft/krkspu.py b/pyscf/pbc/dft/krkspu.py index 6d59328e74..9bb5bd74e7 100644 --- a/pyscf/pbc/dft/krkspu.py +++ b/pyscf/pbc/dft/krkspu.py @@ -280,32 +280,3 @@ def __init__(self, cell, kpts=np.zeros((1,3)), xc='LDA,VWN', def nuc_grad_method(self): raise NotImplementedError - -if __name__ == '__main__': - from pyscf.pbc import gto - np.set_printoptions(3, linewidth=1000, suppress=True) - cell = gto.Cell() - cell.unit = 'A' - cell.atom = 'C 0., 0., 0.; C 0.8917, 0.8917, 0.8917' - cell.a = '''0. 1.7834 1.7834 - 1.7834 0. 1.7834 - 1.7834 1.7834 0. ''' - - cell.basis = 'gth-dzvp' - cell.pseudo = 'gth-pade' - cell.verbose = 7 - cell.build() - kmesh = [2, 2, 2] - kpts = cell.make_kpts(kmesh, wrap_around=True) - #U_idx = ["2p", "2s"] - #U_val = [5.0, 2.0] - U_idx = ["1 C 2p"] - U_val = [5.0] - - mf = KRKSpU(cell, kpts, U_idx=U_idx, U_val=U_val, C_ao_lo='minao', - minao_ref='gth-szv') - mf.conv_tol = 1e-10 - print (mf.U_idx) - print (mf.U_val) - print (mf.C_ao_lo.shape) - print (mf.kernel()) diff --git a/pyscf/pbc/dft/krkspu_ksymm.py b/pyscf/pbc/dft/krkspu_ksymm.py index 5ed432b5be..5aef54374f 100644 --- a/pyscf/pbc/dft/krkspu_ksymm.py +++ b/pyscf/pbc/dft/krkspu_ksymm.py @@ -38,33 +38,3 @@ def __init__(self, cell, kpts=libkpts.KPoints(), xc='LDA,VWN', minao_ref=minao_ref, **kwargs) KRKSpU = KsymAdaptedKRKSpU - -if __name__ == '__main__': - from pyscf.pbc import gto - np.set_printoptions(3, linewidth=1000, suppress=True) - cell = gto.Cell() - cell.unit = 'A' - cell.atom = 'C 0., 0., 0.; C 0.8917, 0.8917, 0.8917' - cell.a = '''0. 1.7834 1.7834 - 1.7834 0. 1.7834 - 1.7834 1.7834 0. ''' - - cell.basis = 'gth-dzvp' - cell.pseudo = 'gth-pade' - cell.verbose = 7 - cell.build() - kmesh = [2, 2, 2] - kpts = cell.make_kpts(kmesh, wrap_around=True, - space_group_symmetry=True, time_reversal_symmetry=True) - #U_idx = ["2p", "2s"] - #U_val = [5.0, 2.0] - U_idx = ["1 C 2p"] - U_val = [5.0] - - mf = KRKSpU(cell, kpts, U_idx=U_idx, U_val=U_val, C_ao_lo='minao', - minao_ref='gth-szv') - mf.conv_tol = 1e-10 - print (mf.U_idx) - print (mf.U_val) - print (mf.C_ao_lo.shape) - print (mf.kernel()) diff --git a/pyscf/pbc/dft/kuks.py b/pyscf/pbc/dft/kuks.py index 50fdd527b3..610b240877 100644 --- a/pyscf/pbc/dft/kuks.py +++ b/pyscf/pbc/dft/kuks.py @@ -17,11 +17,10 @@ # ''' -Non-relativistic Restricted Kohn-Sham for periodic systems with k-point sampling +Unrestricted Kohn-Sham for periodic systems with k-point sampling See Also: - pyscf.pbc.dft.rks.py : Non-relativistic Restricted Kohn-Sham for periodic - systems at a single k-point + pyscf.pbc.dft.uks.py : PBC-UKS at a single k-point ''' @@ -104,7 +103,7 @@ def get_veff(ks, cell=None, dm=None, dm_last=0, vhf_last=0, hermi=1, np.einsum('Kij,Kji', dm[1], vk[1])).real * .5 * weight if ground_state: - ecoul = np.einsum('Kij,Kji', dm[0]+dm[1], vj).real * .5 * weight + ecoul = np.einsum('Kij,Kji', dm[0]+dm[1], vj) * .5 * weight else: ecoul = None @@ -121,16 +120,17 @@ def energy_elec(mf, dm_kpts=None, h1e_kpts=None, vhf=None): e1 = weight *(np.einsum('kij,kji', h1e_kpts, dm_kpts[0]) + np.einsum('kij,kji', h1e_kpts, dm_kpts[1])) ecoul = vhf.ecoul - tot_e = e1 + ecoul + vhf.exc + exc = vhf.exc + tot_e = e1 + ecoul + exc mf.scf_summary['e1'] = e1.real mf.scf_summary['coul'] = ecoul.real - mf.scf_summary['exc'] = vhf.exc.real - logger.debug(mf, 'E1 = %s Ecoul = %s Exc = %s', e1, ecoul, vhf.exc) - if khf.CHECK_COULOMB_IMAG and abs(ecoul.imag > mf.cell.precision*10): + mf.scf_summary['exc'] = exc.real + logger.debug(mf, 'E1 = %s Ecoul = %s Exc = %s', e1, ecoul, exc) + if khf.CHECK_COULOMB_IMAG and abs(ecoul.imag) > mf.cell.precision*10: logger.warn(mf, "Coulomb energy has imaginary part %s. " "Coulomb integrals (e-e, e-N) may not converge !", ecoul.imag) - return tot_e.real, vhf.ecoul + vhf.exc + return tot_e.real, ecoul.real + exc.real class KUKS(rks.KohnShamDFT, kuhf.KUHF): diff --git a/pyscf/pbc/dft/kuks_ksymm.py b/pyscf/pbc/dft/kuks_ksymm.py index f1b09bd7eb..229c6d4bab 100644 --- a/pyscf/pbc/dft/kuks_ksymm.py +++ b/pyscf/pbc/dft/kuks_ksymm.py @@ -112,7 +112,7 @@ def get_veff(ks, cell=None, dm=None, dm_last=0, vhf_last=0, hermi=1, np.einsum('K,Kij,Kji', weight, dm[1], vk[1])).real * .5 if ground_state: - ecoul = np.einsum('K,Kij,Kji', weight, dm[0]+dm[1], vj).real * .5 + ecoul = np.einsum('K,Kij,Kji', weight, dm[0]+dm[1], vj) * .5 else: ecoul = None @@ -166,16 +166,17 @@ def energy_elec(self, dm_kpts=None, h1e_kpts=None, vhf=None): weight = self.kpts.weights_ibz e1 = np.einsum('k,kij,kji', weight, h1e_kpts, dm_kpts[0]+dm_kpts[1]) ecoul = vhf.ecoul - tot_e = e1 + ecoul + vhf.exc + exc = vhf.exc + tot_e = e1 + ecoul + exc self.scf_summary['e1'] = e1.real self.scf_summary['coul'] = ecoul.real - self.scf_summary['exc'] = vhf.exc.real - logger.debug(self, 'E1 = %s Ecoul = %s Exc = %s', e1, ecoul, vhf.exc) - if khf.CHECK_COULOMB_IMAG and abs(ecoul.imag > self.cell.precision*10): + self.scf_summary['exc'] = exc.real + logger.debug(self, 'E1 = %s Ecoul = %s Exc = %s', e1, ecoul, exc) + if khf.CHECK_COULOMB_IMAG and abs(ecoul.imag) > self.cell.precision*10: logger.warn(self, "Coulomb energy has imaginary part %s. " "Coulomb integrals (e-e, e-N) may not converge !", ecoul.imag) - return tot_e.real, vhf.ecoul + vhf.exc + return tot_e.real, ecoul.real + exc.real def to_hf(self): '''Convert to KRHF object.''' diff --git a/pyscf/pbc/dft/kukspu.py b/pyscf/pbc/dft/kukspu.py index 42b9131413..1f78f16beb 100644 --- a/pyscf/pbc/dft/kukspu.py +++ b/pyscf/pbc/dft/kukspu.py @@ -172,30 +172,3 @@ def __init__(self, cell, kpts=np.zeros((1,3)), xc='LDA,VWN', def nuc_grad_method(self): raise NotImplementedError - -if __name__ == '__main__': - from pyscf.pbc import gto - cell = gto.Cell() - cell.unit = 'A' - cell.atom = 'C 0., 0., 0.; C 0.8917, 0.8917, 0.8917' - cell.a = '''0. 1.7834 1.7834 - 1.7834 0. 1.7834 - 1.7834 1.7834 0. ''' - - cell.basis = 'gth-dzvp' - cell.pseudo = 'gth-pade' - cell.verbose = 7 - cell.build() - kmesh = [2, 2, 2] - kpts = cell.make_kpts(kmesh, wrap_around=True) - #U_idx = ["2p", "2s"] - #U_val = [5.0, 2.0] - U_idx = ["1 C 2p"] - U_val = [5.0] - - mf = KUKSpU(cell, kpts, U_idx=U_idx, U_val=U_val, minao_ref='gth-szv') - mf.conv_tol = 1e-10 - print (mf.U_idx) - print (mf.U_val) - print (mf.C_ao_lo.shape) - print (mf.kernel()) diff --git a/pyscf/pbc/dft/kukspu_ksymm.py b/pyscf/pbc/dft/kukspu_ksymm.py index 9ce89eb8e3..85c83183cd 100644 --- a/pyscf/pbc/dft/kukspu_ksymm.py +++ b/pyscf/pbc/dft/kukspu_ksymm.py @@ -38,33 +38,3 @@ def __init__(self, cell, kpts=libkpts.KPoints(), xc='LDA,VWN', minao_ref=minao_ref, **kwargs) KUKSpU = KsymAdaptedKUKSpU - -if __name__ == '__main__': - from pyscf.pbc import gto - np.set_printoptions(3, linewidth=1000, suppress=True) - cell = gto.Cell() - cell.unit = 'A' - cell.atom = 'C 0., 0., 0.; C 0.8917, 0.8917, 0.8917' - cell.a = '''0. 1.7834 1.7834 - 1.7834 0. 1.7834 - 1.7834 1.7834 0. ''' - - cell.basis = 'gth-dzvp' - cell.pseudo = 'gth-pade' - cell.verbose = 7 - cell.build() - kmesh = [2, 2, 2] - kpts = cell.make_kpts(kmesh, wrap_around=True, - space_group_symmetry=True, time_reversal_symmetry=True) - #U_idx = ["2p", "2s"] - #U_val = [5.0, 2.0] - U_idx = ["1 C 2p"] - U_val = [5.0] - - mf = KUKSpU(cell, kpts, U_idx=U_idx, U_val=U_val, C_ao_lo='minao', - minao_ref='gth-szv') - mf.conv_tol = 1e-10 - print (mf.U_idx) - print (mf.U_val) - print (mf.C_ao_lo.shape) - print (mf.kernel()) diff --git a/pyscf/pbc/dft/numint.py b/pyscf/pbc/dft/numint.py index 4ad3a943fd..f7ef63db4b 100644 --- a/pyscf/pbc/dft/numint.py +++ b/pyscf/pbc/dft/numint.py @@ -144,9 +144,9 @@ def dot_bra(bra, aodm): if hermi == 1: rho[1:4] *= 2 else: + c1 = _dot_ao_dm(cell, ao[0], dm.conj().T, non0tab, shls_slice, ao_loc) for i in range(1, 4): - c1 = _dot_ao_dm(cell, ao[i], dm, non0tab, shls_slice, ao_loc) - rho[i] += dot_bra(ao[0], c1) + rho[i] += dot_bra(c1, ao[i]) else: if with_lapl: @@ -340,7 +340,7 @@ def nr_rks(ni, cell, grids, xc_code, dms, spin=0, relativity=0, hermi=1, elif xctype == 'HF': ao_deriv = 0 else: - raise NotImplementedError(f'r_vxc for functional {xc_code}') + raise NotImplementedError(f'nr_rks for functional {xc_code}') make_rho, nset, nao = ni._gen_rho_evaluator(cell, dms, hermi, False) @@ -440,7 +440,7 @@ def nr_uks(ni, cell, grids, xc_code, dms, spin=1, relativity=0, hermi=1, elif xctype == 'HF': ao_deriv = 0 else: - raise NotImplementedError(f'r_vxc for functional {xc_code}') + raise NotImplementedError(f'nr_uks for functional {xc_code}') dma, dmb = _format_uks_dm(dms) nao = dma.shape[-1] @@ -626,7 +626,7 @@ def nr_rks_fxc(ni, cell, grids, xc_code, dm0, dms, relativity=0, hermi=0, elif xctype == 'HF': ao_deriv = 0 else: - raise NotImplementedError(f'r_vxc for functional {xc_code}') + raise NotImplementedError(f'nr_rks_fxc for functional {xc_code}') if fxc is None and xctype in ('LDA', 'GGA', 'MGGA'): spin = 0 @@ -749,7 +749,7 @@ def nr_uks_fxc(ni, cell, grids, xc_code, dm0, dms, relativity=0, hermi=0, elif xctype == 'HF': ao_deriv = 0 else: - raise NotImplementedError(f'r_vxc for functional {xc_code}') + raise NotImplementedError(f'nr_uks_fxc for functional {xc_code}') if fxc is None and xctype in ('LDA', 'GGA', 'MGGA'): spin = 1 @@ -1089,7 +1089,9 @@ def eval_rho1(self, cell, ao, dm, screen_index=None, xctype='LDA', hermi=0, return self.eval_rho(cell, ao, dm, screen_index, xctype, hermi, with_lapl, verbose) - to_gpu = lib.to_gpu + def to_gpu(self): + from gpu4pyscf.pbc.dft.numint import NumInt # type: ignore + return NumInt() _NumInt = NumInt @@ -1211,6 +1213,18 @@ def _vxc_mat(self, cell, ao_kpts, wv, mask, xctype, shls_slice, ao_loc, hermi): ao_loc, hermi) return mat + @lib.with_doc(nr_rks_fxc.__doc__) + def nr_fxc(self, cell, grids, xc_code, dm0, dms, spin=0, relativity=0, hermi=0, + rho0=None, vxc=None, fxc=None, kpts=None, max_memory=2000, + verbose=None): + if spin == 0: + return self.nr_rks_fxc(cell, grids, xc_code, dm0, dms, relativity, + hermi, rho0, vxc, fxc, kpts, max_memory, verbose) + else: + return self.nr_uks_fxc(cell, grids, xc_code, dm0, dms, relativity, + hermi, rho0, vxc, fxc, kpts, max_memory, verbose) + get_fxc = nr_fxc + def block_loop(self, cell, grids, nao=None, deriv=0, kpts=None, kpts_band=None, max_memory=2000, non0tab=None, blksize=None): '''Define this macro to loop over grids by blocks. @@ -1298,6 +1312,8 @@ def make_rho(idm, ao_kpts, non0tab, xctype): cache_xc_kernel1 = cache_xc_kernel1 get_rho = get_rho - to_gpu = lib.to_gpu + def to_gpu(self): + from gpu4pyscf.pbc.dft.numint import KNumInt # type: ignore + return KNumInt() _KNumInt = KNumInt diff --git a/pyscf/pbc/dft/rks.py b/pyscf/pbc/dft/rks.py index e161a3eb43..a73919fee5 100644 --- a/pyscf/pbc/dft/rks.py +++ b/pyscf/pbc/dft/rks.py @@ -170,6 +170,8 @@ class KohnShamDFT(mol_ks.KohnShamDFT): '''PBC-KS''' _keys = {'xc', 'nlc', 'grids', 'nlcgrids', 'small_rho_cutoff'} + # Use rho to filter grids + small_rho_cutoff = getattr(__config__, 'dft_rks_RKS_small_rho_cutoff', 1e-7) get_rho = get_rho @@ -182,9 +184,6 @@ def __init__(self, xc='LDA,VWN'): self.grids = gen_grid.UniformGrids(self.cell) self.nlc = '' self.nlcgrids = gen_grid.UniformGrids(self.cell) - # Use rho to filter grids - self.small_rho_cutoff = getattr( - __config__, 'dft_rks_RKS_small_rho_cutoff', 1e-7) ################################################## # don't modify the following attributes, they are not input options # Note Do not refer to .with_df._numint because mesh/coords may be different diff --git a/pyscf/pbc/gto/cell.py b/pyscf/pbc/gto/cell.py index 23c80ca8a6..38941c41a3 100644 --- a/pyscf/pbc/gto/cell.py +++ b/pyscf/pbc/gto/cell.py @@ -97,15 +97,12 @@ def dumps(cell): if k in celldic: del (celldic[k]) for k in celldic: - if isinstance(celldic[k], np.ndarray): + if isinstance(celldic[k], (np.ndarray, np.generic)): celldic[k] = celldic[k].tolist() celldic['atom'] = repr(cell.atom) celldic['basis']= repr(cell.basis) celldic['pseudo'] = repr(cell.pseudo) celldic['ecp'] = repr(cell.ecp) - # Explicitly convert mesh because it is often created as numpy array - if isinstance(cell.mesh, np.ndarray): - celldic['mesh'] = cell.mesh.tolist() try: return json.dumps(celldic) @@ -122,6 +119,8 @@ def skip_value(dic): dic1[k] = list(v) elif isinstance(v, dict): dic1[k] = skip_value(v) + elif isinstance(v, np.generic): + dic1[k] = v.tolist() else: msg =('Function cell.dumps drops attribute %s because ' 'it is not JSON-serializable' % k) diff --git a/pyscf/pbc/scf/khf.py b/pyscf/pbc/scf/khf.py index cfff5637e5..8fcbf035e3 100644 --- a/pyscf/pbc/scf/khf.py +++ b/pyscf/pbc/scf/khf.py @@ -249,7 +249,7 @@ def energy_elec(mf, dm_kpts=None, h1e_kpts=None, vhf_kpts=None): mf.scf_summary['e1'] = e1.real mf.scf_summary['e2'] = e_coul.real logger.debug(mf, 'E1 = %s E_coul = %s', e1, e_coul) - if CHECK_COULOMB_IMAG and abs(e_coul.imag > mf.cell.precision*10): + if CHECK_COULOMB_IMAG and abs(e_coul.imag) > mf.cell.precision*10: logger.warn(mf, "Coulomb energy has imaginary part %s. " "Coulomb integrals (e-e, e-N) may not converge !", e_coul.imag) diff --git a/pyscf/pbc/scf/khf_ksymm.py b/pyscf/pbc/scf/khf_ksymm.py index 708497ad12..702305f257 100644 --- a/pyscf/pbc/scf/khf_ksymm.py +++ b/pyscf/pbc/scf/khf_ksymm.py @@ -76,7 +76,7 @@ def energy_elec(mf, dm_kpts=None, h1e_kpts=None, vhf_kpts=None): mf.scf_summary['e1'] = e1.real mf.scf_summary['e2'] = e_coul.real logger.debug(mf, 'E1 = %s E_coul = %s', e1, e_coul) - if khf.CHECK_COULOMB_IMAG and abs(e_coul.imag > mf.cell.precision*10): + if khf.CHECK_COULOMB_IMAG and abs(e_coul.imag) > mf.cell.precision*10: logger.warn(mf, "Coulomb energy has imaginary part %s. " "Coulomb integrals (e-e, e-N) may not converge !", e_coul.imag) diff --git a/pyscf/pbc/scf/kuhf.py b/pyscf/pbc/scf/kuhf.py index 259d848d83..037bcde04b 100644 --- a/pyscf/pbc/scf/kuhf.py +++ b/pyscf/pbc/scf/kuhf.py @@ -209,7 +209,7 @@ def energy_elec(mf, dm_kpts=None, h1e_kpts=None, vhf_kpts=None): mf.scf_summary['e1'] = e1.real mf.scf_summary['e2'] = e_coul.real logger.debug(mf, 'E1 = %s E_coul = %s', e1, e_coul) - if CHECK_COULOMB_IMAG and abs(e_coul.imag > mf.cell.precision*10): + if CHECK_COULOMB_IMAG and abs(e_coul.imag) > mf.cell.precision*10: logger.warn(mf, "Coulomb energy has imaginary part %s. " "Coulomb integrals (e-e, e-N) may not converge !", e_coul.imag) diff --git a/pyscf/pbc/scf/kuhf_ksymm.py b/pyscf/pbc/scf/kuhf_ksymm.py index 4e10ed0fdc..24ed3931f9 100644 --- a/pyscf/pbc/scf/kuhf_ksymm.py +++ b/pyscf/pbc/scf/kuhf_ksymm.py @@ -102,7 +102,7 @@ def energy_elec(mf, dm_kpts=None, h1e_kpts=None, vhf_kpts=None): mf.scf_summary['e1'] = e1.real mf.scf_summary['e2'] = e_coul.real logger.debug(mf, 'E1 = %s E_coul = %s', e1, e_coul) - if kuhf.CHECK_COULOMB_IMAG and abs(e_coul.imag > mf.cell.precision*10): + if kuhf.CHECK_COULOMB_IMAG and abs(e_coul.imag) > mf.cell.precision*10: logger.warn(mf, "Coulomb energy has imaginary part %s. " "Coulomb integrals (e-e, e-N) may not converge !", e_coul.imag) diff --git a/pyscf/pbc/tools/lattice.py b/pyscf/pbc/tools/lattice.py index 62c0fc6786..094708e5fb 100644 --- a/pyscf/pbc/tools/lattice.py +++ b/pyscf/pbc/tools/lattice.py @@ -57,7 +57,7 @@ def get_ase_wurtzite(A='Zn', B='O'): # citation at this point? en.wikipedia.org/wiki/Lattice_constant) assert A in ['Zn'] assert B in ['O'] - from ase.lattice import bulk + from ase.build import bulk if A=='Zn' and B=='O': ase_atom = bulk('ZnO', 'wurtzite', a=3.25*A2B, c=5.2*A2B) else: @@ -84,7 +84,7 @@ def get_ase_zincblende(A='Ga', B='As'): # Lattice constants from Shishkin and Kresse, PRB 75, 235102 (2007) assert A in ['Si', 'Ga', 'Cd', 'Zn', 'B', 'Al'] assert B in ['C', 'As', 'S', 'O', 'N', 'P'] - from ase.lattice import bulk + from ase.build import bulk if A=='Si' and B=='C': ase_atom = bulk('SiC', 'zincblende', a=4.350*A2B) elif A=='Ga' and B=='As': @@ -112,7 +112,7 @@ def get_ase_rocksalt(A='Li', B='Cl'): # Add Na, K assert B in ['H', 'F', 'Cl', 'O'] # Add Br, I - from ase.lattice import bulk + from ase.build import bulk if A=='Li': if B=='H': ase_atom = bulk('LiH', 'rocksalt', a=4.0834*A2B) diff --git a/pyscf/scf/_response_functions.py b/pyscf/scf/_response_functions.py index 57eac052dc..cdebea1a60 100644 --- a/pyscf/scf/_response_functions.py +++ b/pyscf/scf/_response_functions.py @@ -42,7 +42,7 @@ def _gen_rhf_response(mf, mo_coeff=None, mo_occ=None, if mo_occ is None: mo_occ = mf.mo_occ mol = mf.mol if isinstance(mf, hf.KohnShamDFT): - from pyscf.dft import numint + from pyscf.pbc.dft import multigrid ni = mf._numint ni.libxc.test_deriv_order(mf.xc, 2, raise_error=True) if mf.do_nlc(): @@ -52,10 +52,8 @@ def _gen_rhf_response(mf, mo_coeff=None, mo_occ=None, omega, alpha, hyb = ni.rsh_and_hybrid_coeff(mf.xc, mol.spin) hybrid = ni.libxc.is_hybrid_xc(mf.xc) - # mf can be pbc.dft.RKS object with multigrid - if (not hybrid and - 'MultiGridFFTDF' == getattr(mf, 'with_df', None).__class__.__name__): - from pyscf.pbc.dft import multigrid + # mf might be pbc.dft.RKS object with multigrid + if not hybrid and isinstance(getattr(mf, 'with_df', None), multigrid.MultiGridFFTDF): dm0 = mf.make_rdm1(mo_coeff, mo_occ) return multigrid._gen_rhf_response(mf, dm0, singlet, hermi) @@ -94,6 +92,7 @@ def vind(dm1): return v1 elif singlet: + fxc *= .5 def vind(dm1): if hermi == 2: v1 = numpy.zeros_like(dm1) @@ -101,7 +100,6 @@ def vind(dm1): # nr_rks_fxc_st requires alpha of dm1, dm1*.5 should be scaled v1 = ni.nr_rks_fxc_st(mol, mf.grids, mf.xc, dm0, dm1, 0, True, rho0, vxc, fxc, max_memory=max_memory) - v1 *= .5 if hybrid: if hermi != 2: vj, vk = mf.get_jk(mol, dm1, hermi=hermi) @@ -115,6 +113,7 @@ def vind(dm1): v1 += mf.get_j(mol, dm1, hermi=hermi) return v1 else: # triplet + fxc *= .5 def vind(dm1): if hermi == 2: v1 = numpy.zeros_like(dm1) @@ -122,7 +121,6 @@ def vind(dm1): # nr_rks_fxc_st requires alpha of dm1, dm1*.5 should be scaled v1 = ni.nr_rks_fxc_st(mol, mf.grids, mf.xc, dm0, dm1, 0, False, rho0, vxc, fxc, max_memory=max_memory) - v1 *= .5 if hybrid: vk = mf.get_k(mol, dm1, hermi=hermi) vk *= hyb @@ -153,6 +151,7 @@ def _gen_uhf_response(mf, mo_coeff=None, mo_occ=None, if mo_occ is None: mo_occ = mf.mo_occ mol = mf.mol if isinstance(mf, hf.KohnShamDFT): + from pyscf.pbc.dft import multigrid ni = mf._numint ni.libxc.test_deriv_order(mf.xc, 2, raise_error=True) if mf.do_nlc(): @@ -162,10 +161,8 @@ def _gen_uhf_response(mf, mo_coeff=None, mo_occ=None, omega, alpha, hyb = ni.rsh_and_hybrid_coeff(mf.xc, mol.spin) hybrid = ni.libxc.is_hybrid_xc(mf.xc) - # mf can be pbc.dft.UKS object with multigrid - if (not hybrid and - 'MultiGridFFTDF' == getattr(mf, 'with_df', None).__class__.__name__): - from pyscf.pbc.dft import multigrid + # mf might be pbc.dft.RKS object with multigrid + if not hybrid and isinstance(getattr(mf, 'with_df', None), multigrid.MultiGridFFTDF): dm0 = mf.make_rdm1(mo_coeff, mo_occ) return multigrid._gen_uhf_response(mf, dm0, with_j, hermi) @@ -224,6 +221,7 @@ def _gen_ghf_response(mf, mo_coeff=None, mo_occ=None, if mo_occ is None: mo_occ = mf.mo_occ mol = mf.mol if isinstance(mf, hf.KohnShamDFT): + from pyscf.pbc.dft import multigrid from pyscf.dft import numint2c, r_numint ni = mf._numint assert isinstance(ni, (numint2c.NumInt2C, r_numint.RNumInt)) @@ -233,9 +231,7 @@ def _gen_ghf_response(mf, mo_coeff=None, mo_occ=None, omega, alpha, hyb = ni.rsh_and_hybrid_coeff(mf.xc, mol.spin) hybrid = ni.libxc.is_hybrid_xc(mf.xc) - # mf can be pbc.dft.UKS object with multigrid - if (not hybrid and - 'MultiGridFFTDF' == getattr(mf, 'with_df', None).__class__.__name__): + if not hybrid and isinstance(getattr(mf, 'with_df', None), multigrid.MultiGridFFTDF): raise NotImplementedError rho0, vxc, fxc = ni.cache_xc_kernel(mol, mf.grids, mf.xc, mo_coeff, mo_occ, 1) diff --git a/pyscf/soscf/newton_ah.py b/pyscf/soscf/newton_ah.py index ffddc2d105..1dcbbf19aa 100644 --- a/pyscf/soscf/newton_ah.py +++ b/pyscf/soscf/newton_ah.py @@ -508,11 +508,15 @@ def kernel(mf, mo_coeff=None, mo_occ=None, dm=None, # Save mo_coeff and mo_occ because they are needed by function rotate_mo mf.mo_coeff, mf.mo_occ = mo_coeff, mo_occ + scf_conv = False e_tot = mf._scf.energy_tot(dm, h1e, vhf) fock = mf.get_fock(h1e, s1e, vhf, dm, level_shift_factor=0) log.info('Initial guess E= %.15g |g|= %g', e_tot, numpy.linalg.norm(mf._scf.get_grad(mo_coeff, mo_occ, fock))) + if mf.max_cycle <= 0: + return scf_conv, e_tot, mo_energy, mo_coeff, mo_occ + if dump_chk and mf.chkfile: chkfile.save_mol(mol, mf.chkfile) @@ -525,7 +529,6 @@ def kernel(mf, mo_coeff=None, mo_occ=None, dm=None, next(rotaiter) # start the iterator kftot = jktot = 0 norm_gorb = 0. - scf_conv = False cput1 = log.timer('initializing second order scf', *cput0) for imacro in range(max_cycle): diff --git a/pyscf/soscf/test/test_newton_ah.py b/pyscf/soscf/test/test_newton_ah.py index 3cf35e80b8..38dec5fb49 100644 --- a/pyscf/soscf/test/test_newton_ah.py +++ b/pyscf/soscf/test/test_newton_ah.py @@ -143,6 +143,15 @@ def test_nr_uhf(self): nr.conv_tol_grad = 1e-5 self.assertAlmostEqual(nr.kernel(), -75.58051984397145, 9) + nr1 = scf.newton(mf) + nr1.max_cycle = 0 # Should reproduce energy of the initial guess + nr1.kernel() + self.assertAlmostEqual(nr1.e_tot, mf.e_tot, 10) + + nr1.max_cycle = 2 + nr1.kernel() + self.assertAlmostEqual(nr1.e_tot, nr.e_tot, 10) + def test_nr_uhf_cart(self): mol = h2o_z1.copy() mol.cart = True diff --git a/pyscf/tdscf/_lr_eig.py b/pyscf/tdscf/_lr_eig.py index 98595a2526..b84557d0ac 100644 --- a/pyscf/tdscf/_lr_eig.py +++ b/pyscf/tdscf/_lr_eig.py @@ -290,7 +290,6 @@ def eig(aop, x0, precond, tol_residual=1e-5, nroots=1, x0sym=None, pick=None, heff = None e = None v = None - conv_last = conv = np.zeros(nroots, dtype=bool) if x0sym is not None: x0_ir = np.asarray(x0sym) @@ -299,6 +298,8 @@ def eig(aop, x0, precond, tol_residual=1e-5, nroots=1, x0sym=None, pick=None, fresh_start = True for icyc in range(max_cycle): if fresh_start: + vlast = None + conv_last = conv = np.zeros(nroots, dtype=bool) xs = np.zeros((0, x0_size)) ax = np.zeros((0, x0_size)) row1 = 0 @@ -369,9 +370,10 @@ def eig(aop, x0, precond, tol_residual=1e-5, nroots=1, x0sym=None, pick=None, raise RuntimeError('Not enough eigenvalues') w, e, elast = w[:space_inc], w[:nroots], e - v, vlast = v[:,:space_inc], v[:,:nroots] - if not fresh_start: + v = v[:,:space_inc] + if not fresh_start and vlast is not None: elast, conv_last = _sort_elast(elast, conv, vlast, v[:,:nroots], log) + vlast = v[:,:nroots] if elast is None: de = e diff --git a/pyscf/tdscf/test/test_tduhf.py b/pyscf/tdscf/test/test_tduhf.py index 08f8734bab..5973414180 100644 --- a/pyscf/tdscf/test/test_tduhf.py +++ b/pyscf/tdscf/test/test_tduhf.py @@ -56,20 +56,19 @@ def test_tda(self): def test_tdhf(self): td = mf.TDHF() td.nstates = 5 - td.singlet = False td.conv_tol = 1e-5 e = td.kernel()[0] ref = [10.89192986, 10.89192986, 11.83487865, 11.83487865, 12.6344099] self.assertAlmostEqual(abs(e * 27.2114 - ref).max(), 0, 4) - def test_tda_triplet(self): + def test_tda1(self): td = mf1.TDA() td.nstates = 5 e = td.kernel()[0] ref = [3.32113736, 18.55977052, 21.01474222, 21.61501962, 25.0938973] self.assertAlmostEqual(abs(e * 27.2114 - ref).max(), 0, 4) - def test_tdhf_triplet(self): + def test_tdhf1(self): td = mf1.TDHF() td.nstates = 4 e = td.kernel()[0]