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chem_library_h4_sto6g_0.000 #841

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Jul 28, 2023
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chem_library_h4_sto6g_0.000 #841

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2 changes: 2 additions & 0 deletions QA/doqmtests.mpi
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Original file line number Diff line number Diff line change
Expand Up @@ -627,6 +627,8 @@ let "myexit+=$?"
let "myexit+=$?"
./runtests.mpi.unix procs $np back_to_atguess
let "myexit+=$?"
./runtests.mpi.unix procs $np chem_library_h4_sto6g_0.000
let "myexit+=$?"
# superheavy elements check
source ./qa_funcs.sh
strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null
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47 changes: 47 additions & 0 deletions QA/tests/chem_library_h4_sto6g_0.000/chem_library_h4_sto6g_0.000.nw
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@@ -0,0 +1,47 @@
start h4_sto6g_0.000


geometry units angstrom
symmetry c1
H -1.000 0.000 0.000
H 1.000 0.000 0.000
H -1.000 2.000 0.000
H 1.000 2.000 0.000
end

basis
* library sto-6g
end

scf
thresh 1.0e-8
tol2e 1.0e-9
singlet
rhf
maxiter 200
end

tce
ccsd
2eorb
2emet 13
tilesize 1
thresh 1.0d-8
end

echo
set tce:print_integrals T
set tce:qorb 4
set tce:qela 2
set tce:qelb 2

task tce energy

mcscf
active 4
actelec 4
multiplicity 1
end

task mcscf

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