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     diff --git a/html/_modules/psi4/driver/qcdb/molecule.html b/html/_modules/psi4/driver/qcdb/molecule.html index 6b125e1cdb7..86f277f6445 100644 --- a/html/_modules/psi4/driver/qcdb/molecule.html +++ b/html/_modules/psi4/driver/qcdb/molecule.html @@ -91,7 +91,7 @@

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     diff --git a/html/_modules/psi4/driver/qmmm.html b/html/_modules/psi4/driver/qmmm.html index cc6207079d1..9a1f5acfd8d 100644 --- a/html/_modules/psi4/driver/qmmm.html +++ b/html/_modules/psi4/driver/qmmm.html @@ -91,7 +91,7 @@

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     diff --git a/html/_modules/psi4/driver/util/filesystem.html b/html/_modules/psi4/driver/util/filesystem.html index f121744a2ba..86fa573061a 100644 --- a/html/_modules/psi4/driver/util/filesystem.html +++ b/html/_modules/psi4/driver/util/filesystem.html @@ -91,7 +91,7 @@

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     diff --git a/html/_modules/psi4/driver/wrapper_database.html b/html/_modules/psi4/driver/wrapper_database.html index a172d9d1a31..d9e12a3ccc8 100644 --- a/html/_modules/psi4/driver/wrapper_database.html +++ b/html/_modules/psi4/driver/wrapper_database.html @@ -91,7 +91,7 @@

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  • PSI4 @@ -182,7 +182,7 @@

    Source code for psi4.driver.wrapper_database

           * Python dictionaries of results accessible as ``DB_RGT`` and ``DB_RXN``.
 
     .. note:: It is very easy to make a database from a collection of xyz files
-        using the script :source:`share/scripts/ixyz2database.py`.
+        using the script :source:`psi4/share/psi4/scripts/ixyz2database.py`.
         See :ref:`sec:createDatabase` for details.
 
     .. caution:: Some features are not yet implemented. Buy a developer some coffee.
@@ -849,7 +849,7 @@ 
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diff --git a/html/_modules/qcdb/interface_gcp.html b/html/_modules/qcdb/interface_gcp.html
index d92e5c8c36e..0b4259b32cd 100644
--- a/html/_modules/qcdb/interface_gcp.html
+++ b/html/_modules/qcdb/interface_gcp.html
@@ -91,7 +91,7 @@ 
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diff --git a/html/_sources/api/psi4.core.OneBodySOInt.rst.txt b/html/_sources/api/psi4.core.OneBodySOInt.rst.txt
new file mode 100644
index 00000000000..58b03e80c4e
--- /dev/null
+++ b/html/_sources/api/psi4.core.OneBodySOInt.rst.txt
@@ -0,0 +1,21 @@
+OneBodySOInt
+============
+
+.. currentmodule:: psi4.core
+
+.. autoclass:: OneBodySOInt
+   :show-inheritance:
+
+   .. rubric:: Attributes Summary
+
+   .. autosummary::
+
+      ~OneBodySOInt.basis
+      ~OneBodySOInt.basis1
+      ~OneBodySOInt.basis2
+
+   .. rubric:: Attributes Documentation
+
+   .. autoattribute:: basis
+   .. autoattribute:: basis1
+   .. autoattribute:: basis2
diff --git a/html/_sources/api/psi4.core.psio_entry.rst.txt b/html/_sources/api/psi4.core.psio_entry.rst.txt
new file mode 100644
index 00000000000..e741ff10821
--- /dev/null
+++ b/html/_sources/api/psi4.core.psio_entry.rst.txt
@@ -0,0 +1,7 @@
+psio_entry
+==========
+
+.. currentmodule:: psi4.core
+
+.. autoclass:: psio_entry
+   :show-inheritance:
diff --git a/html/_sources/autodoc_basissets_byfamily.rst.txt b/html/_sources/autodoc_basissets_byfamily.rst.txt
index d0ede0501e5..204822193c9 100644
--- a/html/_sources/autodoc_basissets_byfamily.rst.txt
+++ b/html/_sources/autodoc_basissets_byfamily.rst.txt
@@ -425,11 +425,11 @@
    +-----------------------------+------------------------------------------+------------------------------------------+------------------------------------------+------------------------------------------+
    | d-aug-cc-pCV6Z              | :srcbasis:`d-aug-cc-pcv6z`               |   ---                                    |   ---                                    |   ---                                    |
    +-----------------------------+------------------------------------------+------------------------------------------+------------------------------------------+------------------------------------------+
-   | STO-3G                      | :srcbasis:`sto-3g`                       | :srcbasis:`def2-universal-jkfit`         | :srcbasis:`def2-svp-rifit`               |   ---                                    |
+   | STO-3G                      | :srcbasis:`sto-3g`                       | :srcbasis:`def2-universal-jkfit`         | :srcbasis:`def2-svp-ri`                  |   ---                                    |
    +-----------------------------+------------------------------------------+------------------------------------------+------------------------------------------+------------------------------------------+
-   | STO-6G                      | :srcbasis:`sto-6g`                       | :srcbasis:`def2-universal-jkfit`         | :srcbasis:`def2-svp-rifit`               |   ---                                    |
+   | STO-6G                      | :srcbasis:`sto-6g`                       | :srcbasis:`def2-universal-jkfit`         | :srcbasis:`def2-svp-ri`                  |   ---                                    |
    +-----------------------------+------------------------------------------+------------------------------------------+------------------------------------------+------------------------------------------+
-   | 3-21G                       | :srcbasis:`3-21g`                        | :srcbasis:`def2-universal-jkfit`         | :srcbasis:`def2-svp-rifit`               |   ---                                    |
+   | 3-21G                       | :srcbasis:`3-21g`                        | :srcbasis:`def2-universal-jkfit`         | :srcbasis:`def2-svp-ri`                  |   ---                                    |
    +-----------------------------+------------------------------------------+------------------------------------------+------------------------------------------+------------------------------------------+
    | 6-31G                       | :srcbasis:`6-31g`                        | :srcbasis:`cc-pvdz-jkfit`                | :srcbasis:`cc-pvdz-ri`                   | :srcbasis:`3-21g`                        |
    +-----------------------------+------------------------------------------+------------------------------------------+------------------------------------------+------------------------------------------+
diff --git a/html/_sources/autodoc_testsuite_json.rst.txt b/html/_sources/autodoc_testsuite_json.rst.txt
index f7c18a78f9d..282050d858c 100644
--- a/html/_sources/autodoc_testsuite_json.rst.txt
+++ b/html/_sources/autodoc_testsuite_json.rst.txt
@@ -8,11 +8,11 @@ JSON
 =======================================================   ============
 Input File                                                Description 
 =======================================================   ============
-:srcsample:`json/schema-1-throws`                         test QC_JSON Schema noncontiguous mol
-:srcsample:`json/schema-1-orient`                         test QC_JSON Schema mol orientation
-:srcsample:`json/schema-1-properties`                     test QC_JSON Schema for properties
-:srcsample:`json/schema-1-gradient`                       test QC_JSON Schema for gradient
-:srcsample:`json/schema-1-energy`                         test QC_JSON Schema for energy
-:srcsample:`json/schema-1-ghost`                          test QC_JSON Schema with ghost atoms
+:srcsamplepy:`json/schema-1-throws`                       test QC_JSON Schema noncontiguous mol
+:srcsamplepy:`json/schema-1-orient`                       test QC_JSON Schema mol orientation
+:srcsamplepy:`json/schema-1-properties`                   test QC_JSON Schema for properties
+:srcsamplepy:`json/schema-1-gradient`                     test QC_JSON Schema for gradient
+:srcsamplepy:`json/schema-1-energy`                       test QC_JSON Schema for energy
+:srcsamplepy:`json/schema-1-ghost`                        test QC_JSON Schema with ghost atoms
 =======================================================   ============
 
diff --git a/html/_sources/autodoc_testsuite_psi4numpy.rst.txt b/html/_sources/autodoc_testsuite_psi4numpy.rst.txt
index c628acc1c08..fce7b938a9d 100644
--- a/html/_sources/autodoc_testsuite_psi4numpy.rst.txt
+++ b/html/_sources/autodoc_testsuite_psi4numpy.rst.txt
@@ -8,11 +8,11 @@ PSI4NUMPY
 =======================================================   ============
 Input File                                                Description 
 =======================================================   ============
-:srcsample:`psi4numpy/cphf`                               Tests out the CG solver with CPHF Polarizabilities
-:srcsample:`psi4numpy/rhf-hessian`                        RHF Hessian code
-:srcsample:`psi4numpy/dfmp2`                              A simple Psi 4 input script to compute MP2 from a RHF reference
-:srcsample:`psi4numpy/rhf`                                A simple Psi 4 input script to compute a SCF reference using Psi4's libJK
-:srcsample:`psi4numpy/fci`                                coded full CI vs. detci
-:srcsample:`psi4numpy/rhf-gradient`                       rhf gradient code
+:srcsamplepy:`psi4numpy/cphf`                             Tests out the CG solver with CPHF Polarizabilities
+:srcsamplepy:`psi4numpy/rhf-hessian`                      RHF Hessian code
+:srcsamplepy:`psi4numpy/dfmp2`                            A simple Psi 4 input script to compute MP2 from a RHF reference
+:srcsamplepy:`psi4numpy/rhf`                              A simple Psi 4 input script to compute a SCF reference using Psi4's libJK
+:srcsamplepy:`psi4numpy/fci`                              coded full CI vs. detci
+:srcsamplepy:`psi4numpy/rhf-gradient`                     rhf gradient code
 =======================================================   ============
 
diff --git a/html/_sources/autodoc_testsuite_python.rst.txt b/html/_sources/autodoc_testsuite_python.rst.txt
index 749faae8c98..9f338a8bd61 100644
--- a/html/_sources/autodoc_testsuite_python.rst.txt
+++ b/html/_sources/autodoc_testsuite_python.rst.txt
@@ -8,15 +8,15 @@ PYTHON
 =======================================================   ============
 Input File                                                Description 
 =======================================================   ============
-:srcsample:`python/mints9`                                A test of the basis specification.  Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms.
-:srcsample:`python/curve`                                 PsiAPI scanning a potential energy curve
-:srcsample:`python/cc54`                                  CCSD dipole with user-specified basis set
-:srcsample:`python/mints13`                               test fragment decomposition + to/from_dict
-:srcsample:`python/energy`                                PsiAPI energy example
-:srcsample:`python/mints2`                                A test of the basis specification.  A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms.  The symmetry of the molecule is automatically lowered to account for the different basis sets.
-:srcsample:`python/mints14`                               Check for correctness of ESP values. The ESP values are calculated using one or four threads The one thread values are checked against the four thread values. The one thread values are  also checked against the reference values (1 thread values computed, when generating this test). Caution: The reference values are not obtained using an actual physical reference, but rather generated by Psi4 at one point in time.
-:srcsample:`python/cc-amps`                               API access to CCSD amplitudes
-:srcsample:`python/pubchem`                               PsiAPI pubchem access
-:srcsample:`python/3-index-transforms`                    examine JK packing forms
+:srcsamplepy:`python/mints9`                              A test of the basis specification.  Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms.
+:srcsamplepy:`python/curve`                               PsiAPI scanning a potential energy curve
+:srcsamplepy:`python/cc54`                                CCSD dipole with user-specified basis set
+:srcsamplepy:`python/mints13`                             test fragment decomposition + to/from_dict
+:srcsamplepy:`python/energy`                              PsiAPI energy example
+:srcsamplepy:`python/mints2`                              A test of the basis specification.  A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms.  The symmetry of the molecule is automatically lowered to account for the different basis sets.
+:srcsamplepy:`python/mints14`                             Check for correctness of ESP values. The ESP values are calculated using one or four threads The one thread values are checked against the four thread values. The one thread values are  also checked against the reference values (1 thread values computed, when generating this test). Caution: The reference values are not obtained using an actual physical reference, but rather generated by Psi4 at one point in time.
+:srcsamplepy:`python/cc-amps`                             API access to CCSD amplitudes
+:srcsamplepy:`python/pubchem`                             PsiAPI pubchem access
+:srcsamplepy:`python/3-index-transforms`                  examine JK packing forms
 =======================================================   ============
 
diff --git a/html/_sources/basissets.rst.txt b/html/_sources/basissets.rst.txt
index 55b1817ac5e..e006634a97b 100644
--- a/html/_sources/basissets.rst.txt
+++ b/html/_sources/basissets.rst.txt
@@ -181,7 +181,7 @@ input.
 Should needed elements be missing from the best
 auxiliary basis or should the orbital basis be unknown to |PSIfour|,
 the auxiliary basis will fall back on `def2 quad-zeta fitting bases
-`_.
+`_.
 Note that if |mints__basis| is known to be larger than quad-zeta,
 |PSIfour| *will not* attempt to fall back on the def2 fitting bases.
 
diff --git a/html/_sources/basissets_tables.rst.txt b/html/_sources/basissets_tables.rst.txt
index 6d25e51678c..dc674751c84 100644
--- a/html/_sources/basissets_tables.rst.txt
+++ b/html/_sources/basissets_tables.rst.txt
@@ -57,7 +57,7 @@ approximations. JKFIT sets are appropriate for fitting :math:`(oo|`\ -type produ
 such as encountered in SCF theory and the electrostatics/exchange terms of SAPT.
 RI sets are appropriate for fitting :math:`(ov|`\ -type products, such as encountered in
 MP2 and most SAPT terms.  Citations for basis sets can be found in their
-definition files at :source:`share/basis` in the source.  For basis set availability by
+definition files at :source:`psi4/share/psi4/basis` in the source.  For basis set availability by
 element and the default value for keyword |globals__puream|, consult
 Appendix :ref:`apdx:basisElement`.
 
diff --git a/html/_sources/bibliography.rst.txt b/html/_sources/bibliography.rst.txt
index 2a1ad73ca87..6dc7ea6ad3c 100644
--- a/html/_sources/bibliography.rst.txt
+++ b/html/_sources/bibliography.rst.txt
@@ -110,7 +110,7 @@ Bibliography
    Integrated Platform of Small Molecules and Biological Activities,
    Chapter 12 in *Annual Reports in Computational Chemistry*, Volume
    4 (American Chemical Society: Washington, DC, 2008).
-   See `pubchem.ncbi.nlm.nih.gov `_.
+   See https://pubchem.ncbi.nlm.nih.gov/.
 
 .. [Sherrill:1999:CI]
    C. D. Sherrill and H. F. Schaefer,
diff --git a/html/_sources/build_planning.rst.txt b/html/_sources/build_planning.rst.txt
index dcdfa2edd34..559a5509fd4 100644
--- a/html/_sources/build_planning.rst.txt
+++ b/html/_sources/build_planning.rst.txt
@@ -51,7 +51,7 @@ Planning: how to configure Psi4 and invoke CMake
 
 |PSIfour| is built through CMake. An abbreviated build guide can be found
 `within the source itself
-`_.
+`_.
 
 CMake does a good job scanning your computer to locate libraries, header
 files, and executables needed for compilation. So it's very possible that
@@ -201,9 +201,9 @@ that software for |PSIfour| and any notes and warnings pertaining to it.
 
 * :ref:`Python interpreter and headers ` (3.6 or 3.7) https://www.python.org/
 
-* CMake (3.8+) http://www.cmake.org/download/
+* CMake (3.8+) https://cmake.org/download/
 
-* NumPy (needed at runtime *and* buildtime) http://www.numpy.org/
+* NumPy (needed at runtime *and* buildtime) https://numpy.org/
 
 * System utilities: GNU make, GNU install, POSIX threads (Pthreads) library
 
@@ -214,9 +214,9 @@ build system will automatically download and build.
 
 * :ref:`Libint ` |w---w| :ref:`[what is Libint?] ` `[Libint min version] `_
 
-* :ref:`Libxc ` |w---w| :ref:`[what is Libxc?] ` `[Libxc min version] `_
+* :ref:`Libxc ` |w---w| :ref:`[what is Libxc?] ` `[Libxc min version] `_
 
-* pybind11 |w---w| `[what is Pybind11?] `_ `[Pybind11 min version] `_
+* pybind11 |w---w| `[what is Pybind11?] `_ `[Pybind11 min version] `_
 
 * QCElemental |w---w| `[what is QCElemental?] `_
 
@@ -224,7 +224,7 @@ build system will automatically download and build.
 
 Additionally, there are runtime-only dependencies:
 
-* NumPy http://www.numpy.org/
+* NumPy https://numpy.org/
 
 * networkx https://github.com/networkx/networkx (transitive dependency of QCElemental; optional for QCElemental but required for |PSIfour|)
 
@@ -253,14 +253,14 @@ are available pre-built from conda.
 
 * |PSIfour| Testing
 
-  * CTest http://www.cmake.org/download/
-  * Perl (for some coupled-cluster CTest tests) http://perl.org
+  * CTest https://cmake.org/download/
+  * Perl (for some coupled-cluster CTest tests) https://www.perl.org/
   * pytest (for installed testing) http://doc.pytest.org/en/latest/
 
-* |PSIfour| Documentation (available pre-built at http://www.psicode.org/psi4manual/master/index.html)
+* |PSIfour| Documentation (available pre-built at :psicode:`psi4manual/master/index.html`)
 
   * Sphinx (1.5+) http://sphinx-doc.org
-  * Perl (for some auto-documentation scripts) http://perl.org
+  * Perl (for some auto-documentation scripts) https://www.perl.org/
   * nbsphinx (for converting Jupyter notebooks) http://nbsphinx.readthedocs.io/en/jupyter-theme/
   * sphinx-psi-theme https://github.com/psi4/sphinx-psi-theme
   * See `["message" lines] `_ for advice on obtaining docs dependencies
@@ -972,7 +972,7 @@ How to obtain C and C++ compilers for Mac without Fink, MacPorts, or Homebrew
 
 The easiest compiler to obtain is ``clang`` which is a drop-in replacement
 for ``gcc`` and ``g++``. Just install `XCode
-`_.  Some old versions
+`_. Some old versions
 of XCode can't handle some of the advanced C++ language features, but this
 is a *software* not *hardware* limitation. Checks for version compliance
 performed at build-time. Note that this "AppleClang" will not be compatible
@@ -1550,7 +1550,7 @@ CTest allows flexibly partitioned running of the test suite. In
 the examples below, *testname* are regex of :source:`test names `,
 and *testlabel* are regex of labels (*e.g.*, ``cc``, ``mints``,
 ``libefp`` defined `[here, for example]
-`_.
+`_.
 
 * Run tests in parallel with ``-j`` flag. For maximum parallelism: :samp:`ctest -j\`getconf _NPROCESSORS_ONLN\`\ `
 * Run full test suite: ``ctest``
diff --git a/html/_sources/cfour.rst.txt b/html/_sources/cfour.rst.txt
index 066eadc18b2..124a2893486 100644
--- a/html/_sources/cfour.rst.txt
+++ b/html/_sources/cfour.rst.txt
@@ -143,7 +143,7 @@ illustrated in the following example::
 
 Here, the contents of the ``cfour {...}`` block are written directly to a
 ``ZMAT`` file. This is joined by a default ``GENBAS`` file
-(:source:`share/basis/GENBAS`).  To preferentially use your own ``GENBAS``,
+(:source:`psi4/share/psi4/basis/GENBAS`).  To preferentially use your own ``GENBAS``,
 place it in :envvar:`PATH` or :envvar:`PSIPATH`. The line calling
 :py:func:`~psi4.energy` with argument ``'cfour'`` invokes
 :program:`xcfour`.
diff --git a/html/_sources/conda.rst.txt b/html/_sources/conda.rst.txt
index 9af4c02dde3..17cd3013a90 100644
--- a/html/_sources/conda.rst.txt
+++ b/html/_sources/conda.rst.txt
@@ -43,10 +43,10 @@ through `Anaconda (formerly Continuum Analytics
 `_, the company that produces
 `Anaconda Python `_ (a
 full-fledged scientific python environment with package manager `conda
-`_) and, more particularly, `Miniconda
-`_ (a lightweight python
+`_) and, more particularly, `Miniconda
+`_ (a lightweight Python
 distribution with same package manager `conda
-`_). Some nice features for us:
+`_). Some nice features for us:
 
 * cross-platform
 
@@ -67,8 +67,7 @@ distribution with same package manager `conda
 The |PSIfour| binary repository is at `Anaconda (formerly Binstar) `_.
 
 For commands to get a default installation, go to :ref:`sec:psi4conda`
-or the `psicode downloads page `_
-(`pre-release downloads page `_).
+or the `psicode downloads page `_.
 Users proficient with conda may prefer to consult :ref:`sec:condadetails`.
 For more flexibility and a detailed explanation, go to
 :ref:`sec:slowconda` and :ref:`sec:slowpsi4`.
@@ -434,7 +433,7 @@ Detailed Installation of Miniconda
 Detailed Installation of |PSIfour|
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
-5. Subscribe to |PSIfour|. Subscribe to our channel at http://anaconda.org/psi4 that contains the |PSIfour| package and several dependency packages. Make sure this shows up in your ``~/.condarc`` file.
+5. Subscribe to |PSIfour|. Subscribe to our channel at https://anaconda.org/psi4 that contains the |PSIfour| package and several dependency packages. Make sure this shows up in your ``~/.condarc`` file.
 
 .. code-block:: bash
 
@@ -454,7 +453,7 @@ Detailed Installation of |PSIfour|
     >>> which psi4
     /path/to/miniconda/bin/psi4
 
-Or, you can install into a `conda environment `_ that places |PSIfour| and its dependencies (including python) into a sandbox unaffected by any other software installed in Ana/Miniconda. This is recommended for developers to avoid interference between multiple versions (including github/conda versions) or to test python versions, *etc.*. In practical terms, installing into a conda environment means you can turn |PSIfours| availability on/off by switching conda environments without turning on/off the whole Ana/Miniconda installation. Below, |PSIfour| is installed into an environment called ``p4env``. Then the environment is activated, removing the main Ana/Miniconda ``bin`` and adding ``envs/p4env/bin`` to :envvar:`PATH`. The ``conda activate`` command (conda >=4.4; December 2017) works in all shells, but if you're using old ``source activate`` that only works for ``bash``; adjust as needed for ``csh``/``tcsh``.
+Or, you can install into a `conda environment `_ that places |PSIfour| and its dependencies (including python) into a sandbox unaffected by any other software installed in Ana/Miniconda. This is recommended for developers to avoid interference between multiple versions (including github/conda versions) or to test python versions, *etc.*. In practical terms, installing into a conda environment means you can turn |PSIfours| availability on/off by switching conda environments without turning on/off the whole Ana/Miniconda installation. Below, |PSIfour| is installed into an environment called ``p4env``. Then the environment is activated, removing the main Ana/Miniconda ``bin`` and adding ``envs/p4env/bin`` to :envvar:`PATH`. The ``conda activate`` command (conda >=4.4; December 2017) works in all shells, but if you're using old ``source activate`` that only works for ``bash``; adjust as needed for ``csh``/``tcsh``.
 
 .. code-block:: bash
 
diff --git a/html/_sources/documentation.rst.txt b/html/_sources/documentation.rst.txt
index 806c5a224fe..893436f1fc0 100644
--- a/html/_sources/documentation.rst.txt
+++ b/html/_sources/documentation.rst.txt
@@ -33,7 +33,7 @@
 Updating the |PSIfour| Users' and Programmers' Manual
 =====================================================
 
-|PSIfours| documentation is generated by `Sphinx `_
+|PSIfours| documentation is generated by `Sphinx `_
 and lives in :source:`doc/sphinxman`. It is available online at
 ``_
 for the latest development branch.
@@ -50,6 +50,7 @@ The sphinx executable should be in your path at CMake configure time for
 documentation targets to be available.
 
 * Binary: ``conda install sphinx``
+* Binary: ``conda env create -f devtools/conda-envs/docs-cf.yaml``
 * Binary: ``pip install -U Sphinx``
 * Source: https://pypi.org/project/Sphinx/
 
@@ -57,8 +58,8 @@ documentation targets to be available.
 
    >>> which sphinx-build
    //anaconda/bin/sphinx-build
-   >>> sphinx-build --version  # needs >= 1.4
-   Sphinx (sphinx-build) 1.4.1
+   >>> sphinx-build --version  # needs >= 3.5
+   Sphinx (sphinx-build) 3.5.3
    >>> cmake
    ...
     -- Documentation targets available: sphinxman (html), sphinxmini (quick html), sphinxpdf (LaTeX --> PDF)
@@ -75,9 +76,13 @@ documentation is a unified document covering information for both users
 and programmers in separate sections. From the top-level object directory,
 build the following target (note that a working version of the |PSIfour|
 executable is a requirement for building the
-documentation).::
+documentation). Only GNU Makefiles, not Ninja, works for the docs:
+
+.. code-block:: console
 
     >>> make sphinxman
+    # -OR-
+    >>> cmake --build . --target sphinxman
 
 This will build a full set of documentation in the ``html`` directory that can be viewed offline through any browser. ::
 
@@ -108,11 +113,11 @@ this covers:
 
 Some documentation is even extracted from |PSIfour| objects at runtime.
 
-* psi4: docstrings for the psi4 built-in module constructed in :source:`psi4/src/psi4`
-* DFT: functional availability and characteristics as encoded in :source:`psi4/driver/procedures/dft_functional.py`
+* psi4: docstrings for the C++ submodule ``psi4.core`` and the Python submodule ``psi4.driver`` that comprise |PSIfour|. C++ docstrings from "core" and "export" files in :source:`psi4/src/`, and Py docstrings from :source:`psi4/driver/`.
+* DFT: functional availability and characteristics as encoded in :source:`psi4/driver/procrouting/dft`
 * BasisFamily: fitting basis sets for each orbital basis as encoded in :source:`psi4/driver/qcdb/basislistdunning.py` and :source:`psi4/driver/qcdb/basislistother.py`
 
-Building all the documentation takes ~15 minutes. There is now good
+Building all the documentation takes ~10 minutes. There is now good
 dependency structure built into the :source:`doc/sphinxman/CMakeLists.txt`
 , so very long builds should be infrequent (unless you're touching
 :source:`psi4/src/read_options.cc` or the driver. Note that not all dependencies are
@@ -120,7 +125,7 @@ encoded (PSI variables, for instance, depend on every .cc file in the
 source tree), so for a definitive doc build, remove (in the object
 directory) ``doc/sphinxman`` and start from scratch.
 
-Even ~15 minutes of build time can be annoying when developing
+Even ~10 minutes of build time can be annoying when developing
 documentation and testing ``rst`` files. In that situation, use the target
 below which builds only the written docs (not autodocs) in
 ``psi4/doc/sphinxman/source`` quickly, though with a lot of warnings for
@@ -136,10 +141,11 @@ documentation, source code is available from the sidebar. Here are a
 few resources on Sphinx formatting.
 
 * `reStructuredText `_
+* `links example `_
 * `rendered test document `_
   *vs.* `source test document `_
 * `A third reStructuredText and Sphinx `_
-* `Sphinx Docs `_
+* `Sphinx Docs `_
 
 .. * `Another reStructuredText `_
 .. * `LaTeX that Sphinx can handle `_
diff --git a/html/_sources/fchk.rst.txt b/html/_sources/fchk.rst.txt
index 4d52fb33f34..1d00fb5aa0a 100644
--- a/html/_sources/fchk.rst.txt
+++ b/html/_sources/fchk.rst.txt
@@ -41,7 +41,7 @@ Interface to programs through FCHK files |w---w| :py:func:`~psi4.fchk()`
 .. sectionauthor:: Andrew C. Simmonett
 
 Many post-processing tools can read information from `Gaussian's formatted
-checkpoint (FCHK) files `_.
+checkpoint (FCHK) files `_.
 To allow interoperability with such tools, |PSIfour| includes a utility to
 generate FCHK files.  Wavefunction information, such as orbitals, densities,
 orbital energies and basis set information is currently supported, but geometry
diff --git a/html/_sources/freq.rst.txt b/html/_sources/freq.rst.txt
index 5e60b313fdb..a4f33f9217a 100644
--- a/html/_sources/freq.rst.txt
+++ b/html/_sources/freq.rst.txt
@@ -63,7 +63,7 @@ return_wfn=True)`` as the frequencies can be accessed through
 info through ``psi4.core.Wavefunction.frequency_analysis``
 (note no parentheses). Examples of using this data
 structure can be found :srcsample:`fd-freq-gradient` and
-:srcsamplepy:`python/vibanalysis`. Formatted printing of vibrational
+:source:`tests/pytests/test_vibanalysis.py`. Formatted printing of vibrational
 results is available through :py:func:`qcdb.vib.print_vibs`.
 
 .. _`table:frequency_analysis`:
diff --git a/html/_sources/introduction.rst.txt b/html/_sources/introduction.rst.txt
index c930c2849b5..c353ab97d7e 100644
--- a/html/_sources/introduction.rst.txt
+++ b/html/_sources/introduction.rst.txt
@@ -584,7 +584,7 @@ Architectures
     Linux aka `Bash on Ubuntu on Windows
     `_)
     or as source code (git repository or zipped archive from
-    `https://github.com/psi4/psi4 `_).
+    https://github.com/psi4/psi4.
 Compilers
     |PSIfour| has been successfully compiled using Intel, GCC, and Clang
     compilers. :ref:`Compiler requirements ` are primarily
diff --git a/html/_sources/libefp.rst.txt b/html/_sources/libefp.rst.txt
index 29d4dc69982..81682c6761e 100644
--- a/html/_sources/libefp.rst.txt
+++ b/html/_sources/libefp.rst.txt
@@ -38,17 +38,17 @@ Interface to LIBEFP by I. Kaliman
 .. codeauthor:: Andrew C. Simmonett, A. Eugene DePrince III, Rollin A. King, and Lori A. Burns
 .. sectionauthor:: Lori A. Burns
 
-*Module:* :ref:`Keywords `, :ref:`PSI Variables `, :source:`LIBEFP `
+*Module:* :ref:`Keywords `, :ref:`PSI Variables `, :source:`LIBEFP `
 
 .. image:: https://img.shields.io/badge/home-libefp-5077AB.svg
-   :target: https://github.com/ilyak/libefp
+   :target: https://github.com/libefp2/libefp
 
 .. raw:: html
 
    
    
 
 .. image:: https://img.shields.io/badge/docs-latest-5077AB.svg
-   :target: http://www.libefp.org/
+   :target: https://github.com/libefp2/libefp
 
 |PSIfour| contains code to interface to the LIBEFP library developed
 in L. Slipchenko's group by I. Kaliman. LIBEFP
@@ -100,7 +100,7 @@ EFP Fragments
 
 LIBEFP comes with a couple dozen ready-to-use fragments (water, benzene,
 common solvents, etc.) listed :ref:`here `
-with source :source:`psi4/share/psi4/efpfrag`.  Any of these may be used directly in
+with source https://github.com/libefp2/libefp/tree/master/fraglib.  Any of these may be used directly in
 a |PSIfour| input file as described :ref:`here `.
 
 .. comment .. note:: The built-in fragment library distributed with Q-Chem (as of version 4.0.1) is *not*
@@ -113,9 +113,9 @@ a |PSIfour| input file as described :ref:`here `.
 .. comment    EFP input files.
 
 Creating new efp fragments requires the `GAMESS
-`_ quantum chemistry package.
+`_ quantum chemistry package.
 Instructions on building new fragments are `here
-`_.
+`_.
 Once your new fragment is ready, make it accessible to |PSIfour| by
 including the directory in which the ``.efp`` file is located to the colon
 separated environment variable :envvar:`PSIPATH`. Fragments are searched
diff --git a/html/_sources/libxc.rst.txt b/html/_sources/libxc.rst.txt
index 9d3067a1d96..c1b5070a94d 100644
--- a/html/_sources/libxc.rst.txt
+++ b/html/_sources/libxc.rst.txt
@@ -48,7 +48,7 @@ Interface to Libxc by M. A. L. Marques
    
    
 
 .. image:: https://img.shields.io/badge/docs-latest-5077AB.svg
-   :target: https://gitlab.com/libxc/libxc/wikis/Manual-4.0
+   :target: https://www.tddft.org/programs/libxc/manual/
 
 |PSIfour|, relies upon the Libxc library for density functionals. Libxc
 requires no
diff --git a/html/_sources/manage_addon.rst.txt b/html/_sources/manage_addon.rst.txt
index d85c57d801e..0bf92e17f9a 100644
--- a/html/_sources/manage_addon.rst.txt
+++ b/html/_sources/manage_addon.rst.txt
@@ -127,19 +127,19 @@ How to integrate an Add-On into build, testing, and docs
     or simint with respect to libmints. Again, conditionalize as in
     preceding bullet.
 
-* :source:`psi4/external/upstream/`
+* :source:`external/upstream/`
 
   * Add a CMakeLists.txt that imitates another AddOn of similar
     language and dependencies. Try to keep the format, messaging,
     and variables passed as similar as possible so that differences
     mean something. If BLAS/LAPACK or other common dependencies in
-    :source:`psi4/common/` are needed, be sure to add them to the
+    :source:`external/common` are needed, be sure to add them to the
     ``DEPENDS`` argument.
 
   * The usual practice to to get everything cohesive between
     the CMake for the AddOn repository and |PSIfour| and then as a
     last step, mint a tag in the former and add it to two places in
-    :samp:`psi4/external/upstream/{addon_name}/CMakeLists.txt` and one
+    :samp:`external/upstream/{addon_name}/CMakeLists.txt` and one
     place in :source:`psi4/CMakeLists.txt` so that only that version
     and later are acceptable to |PSIfour| for detecting pre-built.
 
diff --git a/html/_sources/manage_release.rst.txt b/html/_sources/manage_release.rst.txt
index 350e00d9047..1b2b66608a8 100644
--- a/html/_sources/manage_release.rst.txt
+++ b/html/_sources/manage_release.rst.txt
@@ -135,8 +135,7 @@ Anticipate next release
 -----------------------
 
 * Bump version in ``codemeta.json``, https://github.com/psi4/psi4/blob/master/codemeta.json#L9
-* Add to branch list in ``.travis.yml``, https://github.com/psi4/psi4/blob/master/.travis.yml#L179
-* Add to branch list in ``azure-pipelines.yml``, https://github.com/psi4/psi4/blob/master/azure-pipelines.yml#L4
+* Add to branch list in ``azure-pipelines.yml``, :source:`azure-pipelines.yml`
 
 
 Build Conda ecosystem stack
@@ -144,7 +143,7 @@ Build Conda ecosystem stack
 
 By "ecosystem stack", mean packages that are upstream, downstream, required, and optional for a fully featured Psi4 build and which we can't get from "defaults" or "conda-forge" channels.
 
-* Main directions are in [cbcy](https://github.com/psi4/psi4meta/blob/master/conda-recipes/conda_build_config.yaml#L90-L103) and [poodle](https://github.com/psi4/psi4meta/blob/master/psinet-nightly/kitandkapoodle.py#L357-L411)
+* Main directions are in [cbcy](https://github.com/psi4/psi4meta/blob/master/conda-recipes/conda_build_config.yaml) and [poodle](https://github.com/psi4/psi4meta/blob/master/psinet-nightly/kitandkapoodle.py)
 * A couple weeks before the first "rc" is planned, start going through L/LT in poodle, checking with upstream to see if new versions have been released. If good changes present, rebuild the packages, changing the version numbers in the respective recipes
 * When L/LT all built and passed, edit the individual package version numbers in cbcy and increment to a new ``ltrtver`` with updated version numbers and/or build numbers (only if code changes)
 * Build L/PSI4. If any trouble, edit psi4 code. Iterate until builds and passes. This stage is the only full ctest & pytest on Psi4+upstream
@@ -185,8 +184,8 @@ Tweak Conda for postrelease
 Do final pass before release tag
 --------------------------------
 
-* Check that ``external/`` repos and commits have been updated to match conda recipes sources. Also check versions with ``conda_build_config.yaml``
-* Check ``docs/sphinxman/source/introduction.rst`` for any compiler and Python minimum requirements to edit.
+* Check that :source:`external/` repos and commits have been updated to match conda recipes sources. Also check versions with ``conda_build_config.yaml``
+* Check :source:`doc/sphinxman/source/introduction.rst` for any compiler and Python minimum requirements to edit.
 
 
 Tag (pre)release
diff --git a/html/_sources/molden.rst.txt b/html/_sources/molden.rst.txt
index dd3437cc02d..1a478a9a01b 100644
--- a/html/_sources/molden.rst.txt
+++ b/html/_sources/molden.rst.txt
@@ -44,8 +44,8 @@ Interface to Molden |w---w| :py:func:`~psi4.molden`
 |PSIfour| contains an interface to the Molden program.  Molden is a 
 visualization program for electronic structure developed by Gijs Schaftenaar
 at the University of of Nijmegen, Netherlands.  It is available at 
-`http://www.cmbi.ru.nl/molden/ `_.  Molden can
-plot atomic orbitals, densities, electrostatic potentials (ESP's), etc.  
+https://www3.cmbi.umcn.nl/molden/ . Molden can
+plot atomic orbitals, densities, electrostatic potentials (ESPs), etc.
 |PSIfour| can create a file containing
 atomic coordinates, basis set, and SCF orbital coefficients in the 
 so-called Molden format.  This file is
diff --git a/html/_sources/mrcc.rst.txt b/html/_sources/mrcc.rst.txt
index 9e72521a91d..a7421aa5bbc 100644
--- a/html/_sources/mrcc.rst.txt
+++ b/html/_sources/mrcc.rst.txt
@@ -38,7 +38,7 @@ Interface to MRCC by M. K\ |a_acute|\ llay
 .. sectionauthor:: Justin M. Turney
 
 
-*Module:* :ref:`Keywords `, :ref:`PSI Variables `, :source:`MRCC `, :ref:`Samples `
+*Module:* :ref:`Keywords `, :ref:`PSI Variables `, :source:`MRCC `, :ref:`Samples `
 
 |PSIfour| contains code to interface to the MRCC program of M. K\ |a_acute|\ llay
 and J. Gauss.  The license and source code of the MRCC program must be
diff --git a/html/_sources/optionshandling.rst.txt b/html/_sources/optionshandling.rst.txt
index 1b02f18b771..cebacd26ee4 100644
--- a/html/_sources/optionshandling.rst.txt
+++ b/html/_sources/optionshandling.rst.txt
@@ -53,9 +53,9 @@ Declaring Options
 -----------------
 
 Each module needs to make itself known to the Options object, via a
-read_options function. For plugins, this routine is provided by the user
+read_options section. For plugins, this routine is provided by the user
 in the plugin code. For native |PSIfour| modules, the entries need to
-be appended to the read_options code in :source:`src/bin/psi4/read_options.cc`.
+be appended to the read_options code in :source:`psi4/src/read_options.cc`.
 An example of such a routine is
 
 .. code-block:: cpp
@@ -73,7 +73,7 @@ An example of such a routine is
         obtain an approximation to the fundamental vibrational frequencies -*/
         options.add_double("FREQUENCY_SCALE_FACTOR", 1.0);
         /*- The filename to which data is dumped. !expert -*/
-        options.add_str("DATA_FILE", "data.dat");
+        options.add_str_i("DATA_FILE", "data.dat");
         /*- The algorithm to use for the $\left$ terms -*/
         options.add_str("AO_BASIS", "NONE", "NONE DISK DIRECT");
     }
@@ -84,14 +84,15 @@ In the above example, the following options are declared (in order):
 - A boolean called ``SAVE_INFO`` with a default of true.
 - An array called ``DOCC``, no default is possible for this type.
 - A double called ``FREQUENCY_SCALE_FACTOR`` with a default of 1.0.
-- A string called ``DATA_FILE``, with a default of "data.dat" and any possible value.
+- A case-sensitive string called ``DATA_FILE``, with a default of "data.dat" and any possible value.
 - A string called ``AO_BASIS`` with a default of "NONE", and possible values of "NONE", "DISK", or "DIRECT".
 
 The purpose of the "if" statement in the above read_options function is
 the following. Suppose in an input file the user sets an option through
 the construct ``set mymodule print 1`` or through a ``set mymodule {...}``
 block. The first thing to happen is a call to read_options with name set
-to "MYMODULE". (Note that all user input is converted to upper case.) This
+to "MYMODULE". (Note that all user input is converted to upper case unless a
+``add_str_i`` which should be used sparingly for files.) This
 call to read_options should tell the Options object only about those
 options expected by the module called "mymodule"; this prevents overlap of
 options between different modules.
@@ -118,7 +119,7 @@ As is apparent from the examples above, comments can span multiple lines
 see ``DOCC``), and can contain LaTeX notation (see ``AO_BASIS``). (To get
 the LaTeX subscript command, use "@@" instead of "_".)
 
-See `Best Practices `_
+See :ref:`faq:readoptions`
 for guidelines on naming options.
 
 What is *has_changed* ?
@@ -137,8 +138,8 @@ The above items notwithstanding, psi4 code should be written so that
 *has_changed* DOES effectively mean, "Has option been changed by the
 user?". The way to do this is to isolate and nullify any changes to
 options made by the code, the difference between [a] and [c]. C-side,
-there is no concern since options are read but essentially never
-written-to within the modules.
+there is no concern since options are essentially read-only
+within the modules.
 
 Py-side is another matter since the driver's role is to take terse
 instructions from the user and translate those into instructions to the
@@ -202,25 +203,25 @@ Options from the c-side Options object are accessible in the Python driver throu
 
 - get 
 
-  - :py:func:`~psi4.core.get_global_option()`
-  - :py:func:`~psi4.core.get_local_option()`
-  - :py:func:`~psi4.core.get_option()`
+  - :py:func:`psi4.core.get_global_option()`
+  - :py:func:`psi4.core.get_local_option()`
+  - :py:func:`psi4.core.get_option()`
 
 - set 
 
-  - :py:func:`~psi4.core.set_global_option()`
-  - :py:func:`~psi4.core.set_local_option()`
+  - :py:func:`psi4.core.set_global_option()`
+  - :py:func:`psi4.core.set_local_option()`
 
 - has_changed 
 
-  - :py:func:`~psi4.core.has_global_option_changed()`
-  - :py:func:`~psi4.core.has_local_option_changed()`
-  - :py:func:`~psi4.core.has_option_changed()`
+  - :py:func:`psi4.core.has_global_option_changed()`
+  - :py:func:`psi4.core.has_local_option_changed()`
+  - :py:func:`psi4.core.has_option_changed()`
 
 - revoke_changed 
 
-  - :py:func:`~psi4.core.revoke_global_option_changed()`
-  - :py:func:`~psi4.core.revoke_local_option_changed()`
+  - :py:func:`psi4.core.revoke_global_option_changed()`
+  - :py:func:`psi4.core.revoke_local_option_changed()`
 
 There's a pattern here. Setting something, either a value (set) or a
 negative changed status (revoke_changed), can only be done for a specific
@@ -230,7 +231,7 @@ scope, in a specified local scope, or in the context of "What will the
 specified module use?".
 
 .. note:: "Global" in the sense of the discussion has *nothing*
-   to do with the globals section at the top of read_options.cc .  That
+   to do with the globals section at the top of :source:`psi4/src/read_options.cc`. That
    section is just a convenient place for options and associated values
    that are used by most, if not all, modules.
 
@@ -251,41 +252,45 @@ There are two primary purposes for interacting with options in the python driver
   has_changed values, then restoring them at the end.  Below is an example
   of this procedure; don't actually do this. ::
 
-    g_user_scftype = psi4.get_global_option('SCF_TYPE')
-    l_user_scftype_scf = psi4.get_local_option('SCF', 'SCF_TYPE')
-    bg_user_scftype = psi4.has_global_option_changed('SCF_TYPE')
-    bl_user_scftype_scf = psi4.has_local_option_changed('SCF', 'SCF_TYPE')
+    from psi4 import core
 
-    g_user_wfn = psi4.get_global_option('WFN')
-    l_user_wfn = psi4.get_local_option('MP2', 'WFN')
-    bg_user_wfn = psi4.has_global_option_changed('WFN')
-    bl_user_wfn = psi4.has_local_option_changed('MP2', 'WFN')
+    g_user_scftype = core.get_global_option('SCF_TYPE')
+    l_user_scftype_scf = core.get_local_option('SCF', 'SCF_TYPE')
+    bg_user_scftype = core.has_global_option_changed('SCF_TYPE')
+    bl_user_scftype_scf = core.has_local_option_changed('SCF', 'SCF_TYPE')
+
+    g_user_wfn = core.get_global_option('WFN')
+    l_user_wfn = core.get_local_option('MP2', 'WFN')
+    bg_user_wfn = core.has_global_option_changed('WFN')
+    bl_user_wfn = core.has_local_option_changed('MP2', 'WFN')
 
     # body of function
     # scf_type and wfn are freely changed, LOCALLY
-    # psi4.scf() and psi4.mp2() are run
+    # core.scf() and core.mp2() are run
 
-    psi4.set_global_option('SCF_TYPE', g_user_scftype)
+    core.set_global_option('SCF_TYPE', g_user_scftype)
     if not bg_user_scftype:
-        psi4.revoke_global_option_changed('SCF_TYPE')
-    psi4.set_local_option('SCF', 'SCF_TYPE', l_user_scftype_scf)
+        core.revoke_global_option_changed('SCF_TYPE')
+    core.set_local_option('SCF', 'SCF_TYPE', l_user_scftype_scf)
     if not bl_user_scftype_scf:
-        psi4.revoke_local_option_changed('SCF', 'SCF_TYPE')
+        core.revoke_local_option_changed('SCF', 'SCF_TYPE')
 
-    psi4.set_global_option('WFN', g_user_wfn)
+    core.set_global_option('WFN', g_user_wfn)
     if not bg_user_wfn:
-        psi4.revoke_global_option_changed('WFN')
-    psi4.set_local_option('MP2', 'WFN', l_user_wfn_scf)
+        core.revoke_global_option_changed('WFN')
+    core.set_local_option('MP2', 'WFN', l_user_wfn_scf)
     if not bl_user_wfn_scf:
-        psi4.revoke_local_option_changed('MP2', 'WFN')
+        core.revoke_local_option_changed('MP2', 'WFN')
 
   Instead of cluttering the driver with the above boilerplate, use an
-  :py:class:`~optproc.OptionsState` object that stores values and
+  :py:class:`~psi4.driver.p4util.OptionsState` object that stores values and
   has_changed values for each keyword and module pair given to it as
   arguments. At the end of the python function, these stored user settings
   can be restored. ::
 
-    optstash = OptionsState(
+    from psi4.driver import p4util
+
+    optstash = p4util.OptionsState(
         ['SCF', 'SCF_TYPE'],
         ['MP2', 'WFN'],
         ['DF_BASIS_SCF'])
@@ -293,7 +298,7 @@ There are two primary purposes for interacting with options in the python driver
     # body of function
     # scf_type and wfn are freely changed, LOCALLY
     # puream and df_basis_scf are freely changed, GLOBALLY
-    # psi4.scf() and psi4.mp2() are run
+    # core.scf() and core.mp2() are run
 
     optstash.restore()
 
@@ -309,23 +314,18 @@ There are two primary purposes for interacting with options in the python driver
   those to query what option value an upcoming c++ module is going to use
   (determined by user and defaults) and (b) those to set options to govern
   the course of a procedure. Finding out the intended option value for a
-  molecule should employ the :py:func:`~psi4.get_option` command 
-  (and :py:func:`~psi4.has_option_changed` for has_changed), which
-  (newly) requires a module for scope. *(Previously, this command used the
-  "active module", which isn't well-defined in the context of the python
-  driver, and consequently, the command gave variable results, depending
-  on whether a get_local/set_local command had been previously executed to
-  define the active module.)* ::
+  molecule should employ the :py:func:`~psi4.core.get_option` command
+  (and :py:func:`~psi4.core.has_option_changed` for has_changed), which
+  requires a module for scope. (Programmer-supplied scope is needed Py-side,
+  whereas C-side, commands use the "active module".) ::
 
-    if (psi4.get_option('SCF', 'REFERENCE') == 'RHF'):
-        psi4.set_local_option('SCF', 'REFERENCE', 'RKS')
+    if (psi4.core.get_option("SCF", "REFERENCE") == "RHF"):
+        psi4.core.set_local_option("SCF", "REFERENCE", "RKS")
 
   Setting of options in python should use the
-  :py:func:`~psi4.set_local_option` command. Using the local, rather
+  :py:func:`~psi4.core.set_local_option` command. Using the local, rather
   than global, scope will ensure that the newly set option will be used by
   the module. Otherwise, if the python procedure set in the global scope
   and the user had happened to set that option in local scope, the local
   user option will take precedence against the programmer's intent.
-  *(Anyone who has heard advice to "query local, set global" should forget
-  that and follow the new scheme outlined here.)*
 
diff --git a/html/_sources/pcmsolver.rst.txt b/html/_sources/pcmsolver.rst.txt
index ee7d9535fcf..ae068512122 100644
--- a/html/_sources/pcmsolver.rst.txt
+++ b/html/_sources/pcmsolver.rst.txt
@@ -38,7 +38,7 @@ Interface to PCMSolver by R. Di Remigio
 .. codeauthor:: Roberto Di Remigio, T. Daniel Crawford, Andrew C. Simmonett
 .. sectionauthor:: Roberto Di Remigio
 
-*Module:* :ref:`Keywords `, :ref:`PSI Variables `, :source:`PCMSolver `
+*Module:* :ref:`Keywords `, :ref:`PSI Variables `, :source:`PCMSolver `
 
 .. image:: https://img.shields.io/badge/home-PCMSolver-5077AB.svg
    :target: https://github.com/PCMSolver/pcmsolver
diff --git a/html/_sources/pep0001.rst.txt b/html/_sources/pep0001.rst.txt
index 8bebfb7f6a9..76ec5daf522 100644
--- a/html/_sources/pep0001.rst.txt
+++ b/html/_sources/pep0001.rst.txt
@@ -56,7 +56,7 @@ PEP1: Proposing PsiPEP for |PSIfour|
 
 This document proposes using a (much more informal) version of Python's
 PEP (Python Enhancement Proposal `PEP1
-`_) protocol to organize
+`_) protocol to organize
 |PSIfour|. Presently, topics are brought up on e-mail threads (where
 discussion is very temporally localized and not everyone is aware of it
 unless cc'd), are brought up at workshops (where people may be absent, no
@@ -69,9 +69,9 @@ code).
 Path of a PsiPEP
 ----------------
 
-* Someone creates a file ``psi4/doc/sphinxman/source/pepXXXX.rst`` modeled
+* Someone creates a file ``doc/sphinxman/source/pepXXXX.rst`` modeled
   on :source:`doc/sphinxman/source/pep0000model.rst` and adds
-  it to ``STATICDOC`` in :source:`doc/sphinxman/Makefile.in`. The file
+  it to ``STATICDOC`` in :source:`doc/sphinxman/CMakeLists.txt`. The file
   should have header fields modeled on another PsiPEP and a discussion of
   the proposed change or practice.
 
diff --git a/html/_sources/proc_py.rst.txt b/html/_sources/proc_py.rst.txt
index ae99b3f0863..92e03f36b17 100644
--- a/html/_sources/proc_py.rst.txt
+++ b/html/_sources/proc_py.rst.txt
@@ -150,7 +150,7 @@ keyword |globals__qc_module| and a set of type keywords analogous to
 shared among modules rather than (or in addition to) being used internally
 by the module). We're sticking with |globals__scf_type| and
 |globals__mp2_type| defaulting to ``DF``, while everything higher defaults
-to ``CONV``. In :source:`share/python/driver.py`, a managed method calls a
+to ``CONV``. In :source:`psi4/driver/driver.py`, a managed method calls a
 "select" function rather than a "run" function. ::
 
     procedures = {
@@ -159,7 +159,7 @@ to ``CONV``. In :source:`share/python/driver.py`, a managed method calls a
             'mp3'           : select_mp3,
             'dct'           : run_dct,
 
-Then in :source:`share/python/proc.py`, the select function runs through
+Then in :source:`psi4/driver/procrouting/proc.py`, the select function runs through
 reference (always outer loop) and type (inner loop) to specify the proc
 function to call for any able, non-default module (*e.g.*, ``mtd_type ==
 'DETCI'`` ) or able, default module (*e.g.*, ``mtd_typd == ['', 'FNOCC']`` ).
diff --git a/html/_sources/prog_help.rst.txt b/html/_sources/prog_help.rst.txt
index 91e8fc7a97e..5e24d88413d 100644
--- a/html/_sources/prog_help.rst.txt
+++ b/html/_sources/prog_help.rst.txt
@@ -37,7 +37,7 @@ Where to Get Help
 Slack
 -----
 
-|PSIfour| has an active `Slack channel `_
+|PSIfour| has an active `Slack channel `_
 for developers, and a friendly community willing to answer your questions.  
 
 Reporting Bugs
diff --git a/html/_sources/prog_tour.rst.txt b/html/_sources/prog_tour.rst.txt
index 39a8cd43ebf..0492cc9b592 100644
--- a/html/_sources/prog_tour.rst.txt
+++ b/html/_sources/prog_tour.rst.txt
@@ -60,7 +60,7 @@ Wavefunction should be called::
     set_variable("Variable Name", variable_value);
 
 The new variable should also be documented in
-:source:`psi4/doc/sphinxman/source/glossary_psivariables.rst`.  There are a
+:source:`doc/sphinxman/source/glossary_psivariables.rst`.  There are a
 number of different helpers to export various quantities from the wavefunction
 to external formats such as FCHK and MOLDEN.  Because the Wavefunction makes
 its members available to the Python layer, any other similar export functions
diff --git a/html/_sources/psiapi.ipynb.txt b/html/_sources/psiapi.ipynb.txt
index ade1f38d519..77f1b1ff9a7 100644
--- a/html/_sources/psiapi.ipynb.txt
+++ b/html/_sources/psiapi.ipynb.txt
@@ -62,7 +62,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Psi4 is now able to be controlled directly from Python.  By default, Psi4 will print any output to the screen; this can be changed by giving a file name (with path if not in the current working directory) to the function `psi4.core.set_output_file()` [API](http://psicode.org/psi4manual/master/psi4api.html#psi4.core.set_output_file \"Go to API\"), as a string:"
+    "Psi4 is now able to be controlled directly from Python.  By default, Psi4 will print any output to the screen; this can be changed by giving a file name (with path if not in the current working directory) to the function `psi4.core.set_output_file()` [API](https://psicode.org/psi4manual/master/api/psi4.core.set_output_file \"Go to API\"), as a string:"
    ]
   },
   {
@@ -80,7 +80,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Additionally, output may be suppressed by instead setting `psi4.core.be_quiet()` [API](http://psicode.org/psi4manual/master/psi4api.html#psi4.core.be_quiet \"Go to API\")."
+    "Additionally, output may be suppressed by instead setting `psi4.core.be_quiet()` [API](https://psicode.org/psi4manual/master/api/psi4.core.be_quiet \"Go to API\")."
    ]
   },
   {
@@ -141,7 +141,7 @@
     "@DF-RHF Final Energy:     -76.02663273486682\n",
     "~~~\n",
     "\n",
-    "By default, the energy should be converged to about $1.0\\times 10^{-6}$, so agreement is only expected for about the first 6 digits after the decimal.  If the computation does not complete, there is probably a problem with the compilation or installation of the program (see the installation instructions in the main Psi4 manual section [Compiling and Installing from Source](http://psicode.org/psi4manual/master/external.html#sec-installfile \"Go to Psi4 Manual\")).\n",
+    "By default, the energy should be converged to about $1.0\\times 10^{-6}$, so agreement is only expected for about the first 6 digits after the decimal.  If the computation does not complete, there is probably a problem with the compilation or installation of the program (see the installation instructions in the main Psi4 manual section [Compiling and Installing from Source](https://psicode.org/psi4manual/master/build_planning.html \"Go to Psi4 Manual\")).\n",
     "\n",
     "This very simple input is sufficient to run the requested information.  Notice we didn't tell the program some otherwise useful information like the charge of the molecule (0, it's neutral), the spin multiplicity (1 for a closed-shell molecule with all electrons paired), or the reference wavefunction to use (restricted Hartree-Fock, or RHF, is usually appropriate for a closed-shell molecule).  The program correctly guessed all of these options for us.  We can change the default behavior through additional keywords."
    ]
@@ -515,7 +515,7 @@
     "     2     -257.418674031273       -0.016265984132       -0.016265984132\n",
     "~~~\n",
     "\n",
-    "And that's it!  The only remaining part of the example is a little table of the different `R` values and the CP-corrected CCSD(T) energies, converted from atomic units (Hartree) to kcal mol$^{-1}$ by multiplying by the automatically-defined conversion factor `psi4.constants.hartree2kcalmol`. Psi4 provides several built-in physical constants and conversion factors, as described in the Psi4 manual section [Physical Constants](http://psicode.org/psi4manual/master/psithoninput.html#sec-physicalconstants \"Go to Manual\").  The table can be printed either to the screen, by using standard [Python `print()` syntax](https://docs.python.org/3/whatsnew/3.0.html#print-is-a-function \"Python Documentation\"), or to the designated output file `output.dat` using Psi4's built-in function ``psi4.core.print_out()`` [API](http://psicode.org/psi4manual/master/psi4api.html#psi4.core.print_out \"API Details\") (C style printing).  \n",
+    "And that's it!  The only remaining part of the example is a little table of the different `R` values and the CP-corrected CCSD(T) energies, converted from atomic units (Hartree) to kcal mol$^{-1}$ by multiplying by the automatically-defined conversion factor `psi4.constants.hartree2kcalmol`. Psi4 provides several built-in physical constants and conversion factors, as described in the Psi4 manual section [Physical Constants](http://psicode.org/psi4manual/master/psithoninput.html#sec-physicalconstants \"Go to Manual\").  The table can be printed either to the screen, by using standard [Python `print()` syntax](https://docs.python.org/3/whatsnew/3.0.html#print-is-a-function \"Python Documentation\"), or to the designated output file `output.dat` using Psi4's built-in function ``psi4.core.print_out()`` [API](https://psicode.org/psi4manual/master/api/psi4.core.print_out \"API Details\") (C style printing).  \n",
     "\n",
     "As we've seen so far, the combination of Psi4 and Python creates a unique, interactive approach to quantum chemistry.  The next section will explore this synergistic relationship in greater detail, describing how even very complex tasks can be done very easily with Psi4."
    ]
diff --git a/html/_sources/psithoninput.rst.txt b/html/_sources/psithoninput.rst.txt
index e7f930f7d34..3641df427ed 100644
--- a/html/_sources/psithoninput.rst.txt
+++ b/html/_sources/psithoninput.rst.txt
@@ -62,7 +62,7 @@ in the |psirc| file ::
 which would make the variable ``UGC`` available in all |PSIfour| input files.
 For convenience, the physical constants used within the |PSIfour| code (which
 are obtained from `NIST CODATA 2014
-`_
+`_
 are also automatically loaded as Psithon
 variables (before |psirc| is loaded, so that the user's |psirc| values can
 override the builtins (in the input file, not in the C++ code).
diff --git a/html/_sources/psithonmol.rst.txt b/html/_sources/psithonmol.rst.txt
index e3c3bedf26f..e2fafa59259 100644
--- a/html/_sources/psithonmol.rst.txt
+++ b/html/_sources/psithonmol.rst.txt
@@ -282,7 +282,7 @@ or ::
     }
 
 will generate a helium dimer with the second atom ghosted, *i.e.*, possessing
-basis functions but no electrons or nuclear charge.  See :srcsample:`dfmp2_1`
+basis functions but no electrons or nuclear charge.  See :srcsample:`dfmp2-1`
 and :srcsample:`ghosts` for a demonstration of both mechanisms for specifying
 ghost atoms.
 
@@ -311,7 +311,7 @@ molecule's point group symmetry. ::
     }
 
 The masses used by |PSIfour| can be found at
-:source:`psi4/include/psi4/masses.h`. See :srcsample:`freq-isotope` for about
+:source:`psi4/include/psi4/masses.h`. See :srcsample:`freq-isotope2` for about
 the only use to which isotopologues can presently be put in |PSIfour|.
 
 .. index:: 
diff --git a/html/_sources/quickadddatabase.rst.txt b/html/_sources/quickadddatabase.rst.txt
index b734f1f9885..46756bed5bc 100644
--- a/html/_sources/quickadddatabase.rst.txt
+++ b/html/_sources/quickadddatabase.rst.txt
@@ -76,11 +76,10 @@ below.
 
     - The third and subsequent lines have four fields: the element symbol and the three cartesian coordinates in angstroms. The atom lines should not contain any dummy atoms (what's the use in cartesian form).  For dimer systems, an algorithm is used to apportion the atoms into two fragments; thus the atoms need not be arranged with all fragmentA atoms before all fragmentB atoms. The algorithm will fail for very closely arranged fragments. For dimers, any charge and multiplicity from the second line will be applied to fragmentA (python); charge and multiplicity may need to be redistributed later in the editing step.
 
-* Run script :source:`share/scripts/ixyz2database.py`
+* Run script :source:`psi4/share/psi4/scripts/ixyz2database.py`
 
     Move into the directory where all your xyz files are located. Run the
-    script, probably as ``$PSIDATADIR/scripts/ixyz2database.py``. (If you
-    run it in place, there won't be any path problems. It will ask a number of
+    script. It will ask a number of
     questions about your intended database and generate a python file
     named for your database. Uppercase is preferable for database names
     (according to Sherrill lab convention). Note your choice for the route
@@ -90,7 +89,7 @@ below.
 
     According to your responses in to questions in the ixyz2database.py script,
     several bullets will be printed of edits you necessarily or optionally
-    should make. Copy your new database into :source:`share/databases`.
+    should make. Copy your new database into :source:`psi4/share/psi4/databases`.
     Alternately, append the directory containing your new database into
     :envvar:`PSIPATH`.
 
diff --git a/html/_sources/thermo.rst.txt b/html/_sources/thermo.rst.txt
index f167c557103..13edfee5b62 100644
--- a/html/_sources/thermo.rst.txt
+++ b/html/_sources/thermo.rst.txt
@@ -39,7 +39,7 @@ Vibrational and Thermochemical Analysis
 .. codeauthor:: Rollin A. King and Lori A. Burns
 .. sectionauthor:: Lori A. Burns
 
-*Module:* :ref:`Keywords `, :ref:`PSI Variables `, :source:`THERMO `
+*Module:* :ref:`Keywords `, :ref:`PSI Variables `, :source:`THERMO `
 
 
 .. caution:: It is important to know that |PSIfour|, like any other
@@ -82,7 +82,7 @@ ENTHALPHY", "THERMAL ENERGY", "ENTHALPY", "GIBBS FREE ENERGY".
 But additionally, every valid combination of {S, Cv, Cp, ZPE, E, H, G}
 with {elec, trans, rot, vib, corr, tot} (e.g., vibrational entropy,
 S_vib, and enthalpy correction, H_corr) is returned by dictionary
-from the ``thermo`` function. See :srcsamplepy:`python/vibanalysis`
+from the ``thermo`` function. See :source:`tests/pytests/test_vibanalysis.py`
 (near the end) for an example.
 
 
diff --git a/html/_static/documentation_options.js b/html/_static/documentation_options.js
index 4663582ec47..8bad9686dd8 100644
--- a/html/_static/documentation_options.js
+++ b/html/_static/documentation_options.js
@@ -1,6 +1,6 @@
 var DOCUMENTATION_OPTIONS = {
     URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'),
-    VERSION: '38c9807',
+    VERSION: '34edcee',
     LANGUAGE: 'None',
     COLLAPSE_INDEX: false,
     BUILDER: 'html',
diff --git a/html/adc.html b/html/adc.html
index 5bc4cd1c098..d492c0b37bc 100644
--- a/html/adc.html
+++ b/html/adc.html
@@ -102,7 +102,7 @@ 
    Navigation
    
     
    • 
     
    • 
     
  •  · 
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-    
  • 1.4rc2.dev27
    • 
+    
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         PSI4
@@ -685,7 +685,7 @@ 
    Navigation
    
     
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-    
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         PSI4
@@ -699,7 +699,7 @@ 
    Navigation
    
 
         
     
diff --git a/html/adcc.html b/html/adcc.html
index e6d24d9238e..360156873a5 100644
--- a/html/adcc.html
+++ b/html/adcc.html
@@ -102,7 +102,7 @@ 
    Navigation
    
     
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@@ -405,7 +405,7 @@ 
    Navigation
    
     
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@@ -419,7 +419,7 @@ 
    Navigation
    
 
         
     
diff --git a/html/add_tests.html b/html/add_tests.html
index 20802c66124..b502d89d51d 100644
--- a/html/add_tests.html
+++ b/html/add_tests.html
@@ -102,7 +102,7 @@ 
    Navigation
    
     
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@@ -316,7 +316,7 @@ 
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@@ -329,7 +329,7 @@ 
    Navigation
    
 
         
     
diff --git a/html/api/psi4.core.AOShellCombinationsIterator.html b/html/api/psi4.core.AOShellCombinationsIterator.html
index d3e36ced053..5701d2408f9 100644
--- a/html/api/psi4.core.AOShellCombinationsIterator.html
+++ b/html/api/psi4.core.AOShellCombinationsIterator.html
@@ -102,7 +102,7 @@ 
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@@ -309,7 +309,7 @@ 
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@@ -323,7 +323,7 @@ 
    Navigation
    
 
         
     
diff --git a/html/api/psi4.core.AngularMomentumInt.html b/html/api/psi4.core.AngularMomentumInt.html
index 7583b31d1c5..246aa1bcf38 100644
--- a/html/api/psi4.core.AngularMomentumInt.html
+++ b/html/api/psi4.core.AngularMomentumInt.html
@@ -102,7 +102,7 @@ 
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@@ -292,7 +292,7 @@ 
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@@ -306,7 +306,7 @@ 
    Navigation
    
 
         
     
diff --git a/html/api/psi4.core.BSVec.html b/html/api/psi4.core.BSVec.html
index d11eee91f1f..c167257b9ac 100644
--- a/html/api/psi4.core.BSVec.html
+++ b/html/api/psi4.core.BSVec.html
@@ -102,7 +102,7 @@ 
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@@ -315,7 +315,7 @@ 
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@@ -329,7 +329,7 @@ 
    Navigation
    
 
         
     
diff --git a/html/api/psi4.core.BasisExtents.html b/html/api/psi4.core.BasisExtents.html
index cd4ec82f2bb..f5e61373a01 100644
--- a/html/api/psi4.core.BasisExtents.html
+++ b/html/api/psi4.core.BasisExtents.html
@@ -102,7 +102,7 @@ 
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@@ -282,7 +282,7 @@ 
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@@ -296,7 +296,7 @@ 
    Navigation
    
 
         
     
diff --git a/html/api/psi4.core.BasisFunctions.html b/html/api/psi4.core.BasisFunctions.html
index b39e09ea216..5a47e251ae7 100644
--- a/html/api/psi4.core.BasisFunctions.html
+++ b/html/api/psi4.core.BasisFunctions.html
@@ -102,7 +102,7 @@ 
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@@ -163,7 +163,7 @@ 
    BasisFunctions
 
    
-compute_functions(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → NoneΒΆ
    
+compute_functions(self: psi4.core.BasisFunctions, arg0: psi4.core.BlockOPoints) → NoneΒΆ
 
    docstring
    
 
    
 
@@ -291,7 +291,7 @@ 
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@@ -305,7 +305,7 @@ 
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diff --git a/html/api/psi4.core.BasisSet.html b/html/api/psi4.core.BasisSet.html
index adc72940739..85bcf8ed589 100644
--- a/html/api/psi4.core.BasisSet.html
+++ b/html/api/psi4.core.BasisSet.html
@@ -102,7 +102,7 @@ 
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@@ -572,7 +572,7 @@ 
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diff --git a/html/api/psi4.core.BlockOPoints.html b/html/api/psi4.core.BlockOPoints.html
index 90c803c7b4c..7df0555d3de 100644
--- a/html/api/psi4.core.BlockOPoints.html
+++ b/html/api/psi4.core.BlockOPoints.html
@@ -102,7 +102,7 @@ 
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@@ -328,7 +328,7 @@ 
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diff --git a/html/api/psi4.core.BoysLocalizer.html b/html/api/psi4.core.BoysLocalizer.html
index c0e79b35355..80313dc9f9c 100644
--- a/html/api/psi4.core.BoysLocalizer.html
+++ b/html/api/psi4.core.BoysLocalizer.html
@@ -102,7 +102,7 @@ 
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@@ -306,7 +306,7 @@ 
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diff --git a/html/api/psi4.core.CCWavefunction.html b/html/api/psi4.core.CCWavefunction.html
index ee30cd50e77..5083599f9ff 100644
--- a/html/api/psi4.core.CCWavefunction.html
+++ b/html/api/psi4.core.CCWavefunction.html
@@ -102,7 +102,7 @@ 
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@@ -471,8 +471,10 @@ 
    CCWavefunction
 
    Parameters
    
 
    
 
    
 
    Returns
    
@@ -498,8 +500,10 @@ 
    CCWavefunction
 
    Parameters
    
 
    
 
    
 
    Returns
    
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@@ -1292,7 +1296,7 @@ 
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diff --git a/html/api/psi4.core.CIVector.html b/html/api/psi4.core.CIVector.html
index d7e95ea456c..e20e817b914 100644
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diff --git a/html/api/psi4.core.CIWavefunction.html b/html/api/psi4.core.CIWavefunction.html
index c57f0d2a50f..2c49365d44e 100644
--- a/html/api/psi4.core.CIWavefunction.html
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@@ -102,7 +102,7 @@ 
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@@ -315,12 +315,12 @@ 
    CIWavefunction
    get_dimension(self,Β arg0)
    
-
    docstring
    
+
    Returns the dimension of requested orbital subspace.
    
 
 
    get_dipole_field_strength(self)
    
 
    Returns a vector of length 3, containing the x, y, and z dipole field strengths.
    
 
-
    get_opdm(self,Β arg0,Β arg1,Β arg2,Β arg3)
    
+
    get_opdm(self,Β Iroot,Β Jroot,Β spin,Β full_space)
    
 
    Returns the one-particle density or transition matrix.
    
 
 
    get_orbitals(self,Β arg0)
    
@@ -332,7 +332,7 @@ 
    CIWavefunction
    get_scratch_filename(filenumber)
    
 
    Given a wavefunction and a scratch file number, canonicalizes the name so that files can be consistently written and read
    
 
-
    get_tpdm(self,Β arg0,Β arg1)
    
+
    get_tpdm(self,Β spin,Β symmetrize)
    
 
    Returns the two-particle density matrix.
    
 
 
    get_variable(key)
    
@@ -525,7 +525,7 @@ 
    CIWavefunction
    transform_ci_integrals(self)
    
-
    docstring
    
+
    Transforms the one- and two-electron integrals for a CI computation.
    
 
 
    transform_mcscf_integrals(self,Β arg0)
    
 
    docstring
    
@@ -555,8 +555,10 @@ 
    CIWavefunction
 
    Parameters
    
 
    
 
    
 
    Returns
    
@@ -582,8 +584,10 @@ 
    CIWavefunction
 
    Parameters
    
 
    
 
    
 
    Returns
    
@@ -598,7 +602,7 @@ 
    CIWavefunction
 
    
-D_vector(self: psi4.core.CIWavefunction) → psi::detci::CIvectΒΆ
    
+D_vector(self: psi4.core.CIWavefunction) → psi4.core.CIVectorΒΆ
 
    docstring
    
 
    
 
@@ -658,7 +662,7 @@ 
    CIWavefunction
 
    
-Hd_vector(self: psi4.core.CIWavefunction, arg0: int) → psi::detci::CIvectΒΆ
    
+Hd_vector(self: psi4.core.CIWavefunction, arg0: int) → psi4.core.CIVectorΒΆ
 
    docstring
    
 
    
 
@@ -781,7 +785,7 @@ 
    CIWavefunction
 
    
-compute_state_transfer(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: int, arg2: psi4.core.Matrix, arg3: psi::detci::CIvect) → NoneΒΆ
    
+compute_state_transfer(self: psi4.core.CIWavefunction, arg0: psi4.core.CIVector, arg1: int, arg2: psi4.core.Matrix, arg3: psi4.core.CIVector) → NoneΒΆ
 
    docstring
    
 
    
 
@@ -941,7 +945,13 @@ 
    CIWavefunction
 
    
 get_dimension(self: psi4.core.CIWavefunction, arg0: str) → psi4.core.DimensionΒΆ
    
-
    docstring
    
+
    Returns the dimension of requested orbital subspace.
    
+
    
+
    Parameters
    
+
    orbital_name (str) – {β€˜FZC’, β€˜DRC’, β€˜DOCC’, β€˜ACT’, β€˜RAS1’, β€˜RAS2’, β€˜RAS3’, β€˜RAS4’, β€˜POP’, β€˜VIR’, β€˜FZV’, β€˜DRV’, β€˜ALL’}
+Which subspace of orbitals should be returned?
    
+
    
+
    
 
    
 
 
    
@@ -952,7 +962,7 @@ 
    CIWavefunction
 
    
-get_opdm(self: psi4.core.CIWavefunction, arg0: int, arg1: int, arg2: str, arg3: bool) → psi4.core.MatrixΒΆ
    
+get_opdm(self: psi4.core.CIWavefunction, Iroot: int, Jroot: int, spin: str, full_space: bool) → psi4.core.MatrixΒΆ
 
    Returns the one-particle density or transition matrix.
    
 
    
 
    Parameters
    
@@ -961,7 +971,8 @@ 
    CIWavefunctionint) – The index of the root in the ket. Select -1 for the same as Iroot.
 Always use -1 for single-state calculations.
    • 
-
  • spin ({'A', 'B', 'SUM'}) – Return the alpha density matrix, the beta density matrix, or their sum?
    • 
+
  • spin (str) – {β€˜A’, β€˜B’, β€˜SUM’}
+Return the alpha density matrix, the beta density matrix, or their sum?
    • 
 
  • full_space (bool) – Return a density matrix in the space of all orbitals (true) or the active orbitals (false)?
    • 
 
 
@@ -997,13 +1008,15 @@ 
    CIWavefunction
 
    
-get_tpdm(self: psi4.core.CIWavefunction, arg0: str, arg1: bool) → psi4.core.MatrixΒΆ
    
+get_tpdm(self: psi4.core.CIWavefunction, spin: str, symmetrize: bool) → psi4.core.MatrixΒΆ
 
    Returns the two-particle density matrix.
    
 
    
 
    Parameters
    
 
      
-
    • spin ({'AA', 'AB', 'BB', 'SUM'}) – Which spin-block of the TPDM should be returned? SUM sums over all possible spin cases.
      • 
-
    • symmetrize (bool) – Return a genuine TPDM element (false) or an β€œaverage” of TPDM elements that contract with the same integral (true)?
      • 
+
    • spin (str) – {β€œAA”, β€œAB”, β€œBB”, β€œSUM”}
+Which spin-block of the TPDM should be returned? SUM sums over all possible spin cases.
      • 
+
    • symmetrize (bool) – Return a genuine TPDM element (false) or an β€œaverage” of TPDM elements that contract with the same integral (true)?
+Only working for SUM.
      • 
 
    
 
    
 
    Returns
    
@@ -1012,7 +1025,7 @@ 
    CIWavefunctionReturn type
-
    np.ndarray
    
+
    Matrix
    
 
    
 
    
 
    
@@ -1136,7 +1149,7 @@ 
    CIWavefunction
 
    
-new_civector(self: psi4.core.CIWavefunction, arg0: int, arg1: int, arg2: bool, arg3: bool) → psi::detci::CIvectΒΆ
    
+new_civector(self: psi4.core.CIWavefunction, arg0: int, arg1: int, arg2: bool, arg3: bool) → psi4.core.CIVectorΒΆ
 
    docstring
    
 
    
 
@@ -1184,7 +1197,7 @@ 
    CIWavefunction
 
    
-opdm(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) → List[psi4.core.Matrix]ΒΆ
    
+opdm(self: psi4.core.CIWavefunction, arg0: psi4.core.CIVector, arg1: psi4.core.CIVector, arg2: int, arg3: int) → List[psi4.core.Matrix]ΒΆ
 
    docstring
    
 
    
 
@@ -1202,7 +1215,7 @@ 
    CIWavefunction
 
    
-print_vector(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: int) → NoneΒΆ
    
+print_vector(self: psi4.core.CIWavefunction, arg0: psi4.core.CIVector, arg1: int) → NoneΒΆ
 
    docstring
    
 
    
 
@@ -1364,11 +1377,11 @@ 
    CIWavefunctionsigma(*args, **kwargs)ΒΆ
 
    Overloaded function.
    
 
      
-
    1. sigma(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) -> None
      2. 
+
    2. sigma(self: psi4.core.CIWavefunction, arg0: psi4.core.CIVector, arg1: psi4.core.CIVector, arg2: int, arg3: int) -> None
      3. 
 
    
 
    docstring
    
 
      
-
    1. sigma(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int, arg4: psi4.core.Vector, arg5: psi4.core.Vector) -> None
      2. 
+
    2. sigma(self: psi4.core.CIWavefunction, arg0: psi4.core.CIVector, arg1: psi4.core.CIVector, arg2: int, arg3: int, arg4: psi4.core.Vector, arg5: psi4.core.Vector) -> None
      3. 
 
    
 
    docstring
    
 
    
@@ -1407,14 +1420,14 @@ 
    CIWavefunction
 
    
-tpdm(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) → List[psi4.core.Matrix]ΒΆ
    
+tpdm(self: psi4.core.CIWavefunction, arg0: psi4.core.CIVector, arg1: psi4.core.CIVector, arg2: int, arg3: int) → List[psi4.core.Matrix]ΒΆ
 
    docstring
    
 
    
 
 
    
 
    
 transform_ci_integrals(self: psi4.core.CIWavefunction) → NoneΒΆ
    
-
    docstring
    
+
    Transforms the one- and two-electron integrals for a CI computation.
    
 
    
 
 
    
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diff --git a/html/api/psi4.core.CUHF.html b/html/api/psi4.core.CUHF.html
index 188de74d5af..a2046207b25 100644
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@@ -748,8 +748,10 @@ 
    CUHFΒΆ
 
    
 
    Parameters
    
 
    
 
    
 
    Returns
    
@@ -775,8 +777,10 @@ 
    CUHFΒΆ
 
    
 
    Parameters
    
 
    
 
    
 
    Returns
    
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diff --git a/html/api/psi4.core.CdSalc.html b/html/api/psi4.core.CdSalc.html
index 41b1751332a..d6ec7b104a1 100644
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diff --git a/html/api/psi4.core.CdSalcList.html b/html/api/psi4.core.CdSalcList.html
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diff --git a/html/api/psi4.core.CharacterTable.html b/html/api/psi4.core.CharacterTable.html
index ecc3edd45f5..6861705c2f8 100644
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    CharacterTableMethods Documentation
    
 
    
 
    
-gamma(self: psi4.core.CharacterTable, arg0: int) → psi::IrreducibleRepresentationΒΆ
    
+gamma(self: psi4.core.CharacterTable, arg0: int) → psi4.core.IrreducibleRepresentationΒΆ
 
    Returns the irrep with the given index in the character table
    
 
    
 
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diff --git a/html/api/psi4.core.CorrelationFactor.html b/html/api/psi4.core.CorrelationFactor.html
index 29191a66916..b3977c66559 100644
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index cdaf844980b..21224eddf15 100644
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diff --git a/html/api/psi4.core.CubeProperties.html b/html/api/psi4.core.CubeProperties.html
index 2debb37fdac..d3acb00ccf9 100644
--- a/html/api/psi4.core.CubeProperties.html
+++ b/html/api/psi4.core.CubeProperties.html
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@@ -154,19 +154,19 @@ 
    CubePropertiesMethods Documentation
    
 
    
 
    
-basisset(self: psi4.core.CubeProperties) → psi::BasisSetΒΆ
    
+basisset(self: psi4.core.CubeProperties) → psi4.core.BasisSetΒΆ
 
    Returns orbital/primary basis set associated with cubeprop.
    
 
    
 
 
    
 
    
-compute_density(self: psi4.core.CubeProperties, D: psi::Matrix, key: str) → NoneΒΆ
    
+compute_density(self: psi4.core.CubeProperties, D: psi4.core.Matrix, key: str) → NoneΒΆ
 
    Compute and dump a cube file for a density matrix
    
 
    
 
 
    
 
    
-compute_orbitals(self: psi4.core.CubeProperties, C: psi::Matrix, indices: List[int], labels: List[str], key: str) → NoneΒΆ
    
+compute_orbitals(self: psi4.core.CubeProperties, C: psi4.core.Matrix, indices: List[int], labels: List[str], key: str) → NoneΒΆ
 
    Compute and dump a cube file for a set of orbitals
    
 
    
 
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diff --git a/html/api/psi4.core.DCOPY.html b/html/api/psi4.core.DCOPY.html
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diff --git a/html/api/psi4.core.DFEP2Wavefunction.html b/html/api/psi4.core.DFEP2Wavefunction.html
index 9f5cec655a6..e7e2ea1b6ff 100644
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    DFEP2Wavefunction
 
    Parameters
    
 
    
 
    
 
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@@ -498,8 +500,10 @@ 
    DFEP2Wavefunction
 
    Parameters
    
 
    
 
    
 
    Returns
    
@@ -1242,7 +1246,7 @@ 
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index a3bae037931..9880e17e4c9 100644
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    DerivCalcType
 class psi4.core.DerivCalcTypeΒΆ
 
    Bases: pybind11_builtins.pybind11_object
    
-
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    Attributes Summary
    
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    DiagonalizeOrder
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    ESPPropCalcMethods Documentation
    
 
    
 
    
-compute_esp_over_grid_in_memory(self: psi4.core.ESPPropCalc, arg0: psi::Matrix) → psi::VectorΒΆ
    
+compute_esp_over_grid_in_memory(self: psi4.core.ESPPropCalc, arg0: psi4.core.Matrix) → psi4.core.VectorΒΆ
 
    Computes ESP on specified grid Nx3 (as SharedMatrix)
    
 
    
 
 
    
 
    
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+compute_field_over_grid_in_memory(self: psi4.core.ESPPropCalc, arg0: psi4.core.Matrix) → psi4.core.MatrixΒΆ
 
    Computes field on specified grid Nx3 (as SharedMatrix)
    
 
    
 
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diff --git a/html/api/psi4.core.FittingMetric.html b/html/api/psi4.core.FittingMetric.html
index 9503b06b78f..e710b7666c3 100644
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diff --git a/html/api/psi4.core.FragmentType.html b/html/api/psi4.core.FragmentType.html
index 2da2e89497b..4b1be299895 100644
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    FragmentType
 class psi4.core.FragmentTypeΒΆ
 
    Bases: pybind11_builtins.pybind11_object
    
-
    <pybind11_builtins.pybind11_static_property object at 0x7f86083fe400>
    
+
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diff --git a/html/api/psi4.core.Functional.html b/html/api/psi4.core.Functional.html
index 73b5ee106af..37df6cb2b07 100644
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diff --git a/html/api/psi4.core.GaussianShell.html b/html/api/psi4.core.GaussianShell.html
index ce9672d0de8..5c42609e0c6 100644
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diff --git a/html/api/psi4.core.GaussianType.html b/html/api/psi4.core.GaussianType.html
index fead6eb0efb..a1d9a3d6a52 100644
--- a/html/api/psi4.core.GaussianType.html
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    GaussianType
 class psi4.core.GaussianTypeΒΆ
 
    Bases: pybind11_builtins.pybind11_object
    
-
    <pybind11_builtins.pybind11_static_property object at 0x7f860840c9a0>
    
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diff --git a/html/api/psi4.core.GeometryUnits.html b/html/api/psi4.core.GeometryUnits.html
index f7406cafa67..2a9a8f67b44 100644
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    GeometryUnits
 class psi4.core.GeometryUnitsΒΆ
 
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    <pybind11_builtins.pybind11_static_property object at 0x7f86083fbd60>
    
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diff --git a/html/api/psi4.core.HF.html b/html/api/psi4.core.HF.html
index bee56bc1963..f7da37f4aa4 100644
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    HFΒΆ
 
    
 
    Parameters
    
 
      
-
    • basis ({'SO', AO'}) – Should the subset be of symmetry orbitals or atomic orbitals?
      • 
-
    • subset ({'ALL', 'ACTIVE', 'FROZEN', 'OCC', 'VIR', 'FROZEN_OCC', 'ACTIVE_OCC', 'ACTIVE_VIR', 'FROZEN_VIR'}) – Which subspace of orbitals should be returned?
      • 
+
    • basis (str) – {β€˜SO’, AO’}
+Should the subset be of symmetry orbitals or atomic orbitals?
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+
    • subset (str) – {β€˜ALL’, β€˜ACTIVE’, β€˜FROZEN’, β€˜OCC’, β€˜VIR’, β€˜FROZEN_OCC’, β€˜ACTIVE_OCC’, β€˜ACTIVE_VIR’, β€˜FROZEN_VIR’}
+Which subspace of orbitals should be returned?
      • 
 
    
 
    
 
    Returns
    
@@ -775,8 +777,10 @@ 
    HFΒΆ
 
    
 
    Parameters
    
 
      
-
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      • 
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      • 
+
    • basis (str) – {β€˜SO’, β€˜AO’}
+Should the subset be of symmetry orbitals or atomic orbitals?
      • 
+
    • subset (str) – {β€˜ALL’, β€˜ACTIVE’, β€˜FROZEN’, β€˜OCC’, β€˜VIR’, β€˜FROZEN_OCC’, β€˜ACTIVE_OCC’, β€˜ACTIVE_VIR’, β€˜FROZEN_VIR’}
+Which subspace of orbitals should be returned?
      • 
 
    
 
    
 
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diff --git a/html/api/psi4.core.IDAMAX.html b/html/api/psi4.core.IDAMAX.html
index 000fcf00135..7544fd34959 100644
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diff --git a/html/api/psi4.core.IO.html b/html/api/psi4.core.IO.html
index 6d24e00b4ca..501cfc0a42e 100644
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    IOΒΆ
 
 
    
 
    
-tocscan(self: psi4.core.IO, arg0: int, arg1: str) → psi::psio_entryΒΆ
    
+tocscan(self: psi4.core.IO, arg0: int, arg1: str) → psi4.core.psio_entryΒΆ
 
    Seek string in binary file. This export is only good for catching None, as returned success object not exported.
    
 
    
 
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diff --git a/html/api/psi4.core.IntegralFactory.html b/html/api/psi4.core.IntegralFactory.html
index 607dd1466dd..d304c21e4c0 100644
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    IntegralFactory
 
    
-so_angular_momentum(self: psi4.core.IntegralFactory, deriv: int = 0) → psi::OneBodySOIntΒΆ
    
+so_angular_momentum(self: psi4.core.IntegralFactory, deriv: int = 0) → psi4.core.OneBodySOIntΒΆ
 
    Returns a OneBodyInt that computes the SO angular momentum integral
    
 
    • 
 
 
    
 
    
-so_dipole(self: psi4.core.IntegralFactory, deriv: int = 0) → psi::OneBodySOIntΒΆ
    
+so_dipole(self: psi4.core.IntegralFactory, deriv: int = 0) → psi4.core.OneBodySOIntΒΆ
 
    Returns a OneBodyInt that computes the SO dipole integrals
    
 
    
 
 
    
 
    
-so_kinetic(self: psi4.core.IntegralFactory, deriv: int = 0) → psi::OneBodySOIntΒΆ
    
+so_kinetic(self: psi4.core.IntegralFactory, deriv: int = 0) → psi4.core.OneBodySOIntΒΆ
 
    Returns a OneBodyInt that computes the SO kinetic integrals
    
 
    
 
 
    
 
    
-so_multipoles(self: psi4.core.IntegralFactory, order: int) → psi::OneBodySOIntΒΆ
    
+so_multipoles(self: psi4.core.IntegralFactory, order: int) → psi4.core.OneBodySOIntΒΆ
 
    Returns a OneBodyInt that computes arbitrary-order SO multipole integrals
    
 
    
 
 
    
 
    
-so_nabla(self: psi4.core.IntegralFactory, deriv: int = 0) → psi::OneBodySOIntΒΆ
    
+so_nabla(self: psi4.core.IntegralFactory, deriv: int = 0) → psi4.core.OneBodySOIntΒΆ
 
    Returns a OneBodyInt that computes the SO nabla integral
    
 
    
 
 
    
 
    
-so_overlap(self: psi4.core.IntegralFactory, deriv: int = 0) → psi::OneBodySOIntΒΆ
    
+so_overlap(self: psi4.core.IntegralFactory, deriv: int = 0) → psi4.core.OneBodySOIntΒΆ
 
    Returns a OneBodyInt that computes the SO overlap integrals
    
 
    
 
 
    
 
    
-so_potential(self: psi4.core.IntegralFactory, deriv: int = 0) → psi::OneBodySOIntΒΆ
    
+so_potential(self: psi4.core.IntegralFactory, deriv: int = 0) → psi4.core.OneBodySOIntΒΆ
 
    Returns a OneBodyInt that computes the SO nuclear attraction integral
    
 
    
 
 
    
 
    
-so_pseudospectral(self: psi4.core.IntegralFactory, deriv: int = 0) → psi::OneBodySOIntΒΆ
    
+so_pseudospectral(self: psi4.core.IntegralFactory, deriv: int = 0) → psi4.core.OneBodySOIntΒΆ
 
    Returns a OneBodyInt that computes the SO pseudospectral grid integrals
    
 
    
 
 
    
 
    
-so_quadrupole(self: psi4.core.IntegralFactory) → psi::OneBodySOIntΒΆ
    
+so_quadrupole(self: psi4.core.IntegralFactory) → psi4.core.OneBodySOIntΒΆ
 
    Returns a OneBodyInt that computes SO the quadrupole integral
    
 
    
 
 
    
 
    
-so_traceless_quadrupole(self: psi4.core.IntegralFactory) → psi::OneBodySOIntΒΆ
    
+so_traceless_quadrupole(self: psi4.core.IntegralFactory) → psi4.core.OneBodySOIntΒΆ
 
    Returns a OneBodyInt that computes the traceless SO quadrupole integral
    
 
    
 
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index bf09f34cb3b..346142d74b7 100644
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index cacaf6e0ded..bfcd245d5f9 100644
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diff --git a/html/api/psi4.core.KineticInt.html b/html/api/psi4.core.KineticInt.html
index 5bc5d58ecf1..98bca3ba520 100644
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diff --git a/html/api/psi4.core.LibXCFunctional.html b/html/api/psi4.core.LibXCFunctional.html
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index 08a46b24736..7cafcf6b0ac 100644
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index d9f0c14e0ba..dcd9bf40a40 100644
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index e079bd51996..93091c0175f 100644
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diff --git a/html/api/psi4.core.Matrix.html b/html/api/psi4.core.Matrix.html
index 2e5ae31da02..011968363fc 100644
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diff --git a/html/api/psi4.core.MatrixFactory.html b/html/api/psi4.core.MatrixFactory.html
index a62da0264b5..7bcf897ef91 100644
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diff --git a/html/api/psi4.core.MemDFJK.html b/html/api/psi4.core.MemDFJK.html
index 7ee4a9799bc..ae385901653 100644
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    MemDFJK
 
    
-dfh(self: psi4.core.MemDFJK) → psi::DFHelperΒΆ
    
+dfh(self: psi4.core.MemDFJK) → psi4.core.DFHelperΒΆ
 
    Return the DFHelper object.
    
 
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diff --git a/html/api/psi4.core.MintsHelper.html b/html/api/psi4.core.MintsHelper.html
index f77d36b1cad..248ba839b20 100644
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-
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    • 
+
  • ao_3coverlap(self: psi4.core.MintsHelper, bs1: psi4.core.BasisSet, bs2: psi4.core.BasisSet, bs3: psi4.core.BasisSet) -> psi4.core.Matrix
    • 
 
 
    3 Center overalp integrals
    
 
@@ -418,7 +418,7 @@ 
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-
  • ao_ecp(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix
    • 
+
  • ao_ecp(self: psi4.core.MintsHelper, arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) -> psi4.core.Matrix
    • 
 
 
    AO basis effective core potential integrals.
    
 
@@ -450,7 +450,7 @@ 
    MintsHelper
-
  • ao_eri(self: psi4.core.MintsHelper, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix
    • 
+
  • ao_eri(self: psi4.core.MintsHelper, bs1: psi4.core.BasisSet, bs2: psi4.core.BasisSet, bs3: psi4.core.BasisSet, bs4: psi4.core.BasisSet) -> psi4.core.Matrix
    • 
 
 
    AO ERI integrals
    
 
@@ -470,7 +470,7 @@ 
    MintsHelper
-
  • ao_f12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix
    • 
+
  • ao_f12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi4.core.BasisSet, bs2: psi4.core.BasisSet, bs3: psi4.core.BasisSet, bs4: psi4.core.BasisSet) -> psi4.core.Matrix
    • 
 
 
    AO F12 integrals
    
 
@@ -490,7 +490,7 @@ 
    MintsHelper
-
  • ao_f12_scaled(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix
    • 
+
  • ao_f12_scaled(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi4.core.BasisSet, bs2: psi4.core.BasisSet, bs3: psi4.core.BasisSet, bs4: psi4.core.BasisSet) -> psi4.core.Matrix
    • 
 
 
    AO F12 intgerals
    
 
@@ -504,7 +504,7 @@ 
    MintsHelper
-
  • ao_f12_squared(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix
    • 
+
  • ao_f12_squared(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi4.core.BasisSet, bs2: psi4.core.BasisSet, bs3: psi4.core.BasisSet, bs4: psi4.core.BasisSet) -> psi4.core.Matrix
    • 
 
 
    AO F12 squared integrals
    
 
@@ -524,7 +524,7 @@ 
    MintsHelper
-
  • ao_kinetic(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix
    • 
+
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    • 
 
 
    AO mixed basis kinetic integrals
    
 
@@ -568,7 +568,7 @@ 
    MintsHelper
-
  • ao_overlap(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix
    • 
+
  • ao_overlap(self: psi4.core.MintsHelper, arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) -> psi4.core.Matrix
    • 
 
 
    AO mixed basis overlap integrals
    
 
@@ -588,7 +588,7 @@ 
    MintsHelper
-
  • ao_potential(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix
    • 
+
  • ao_potential(self: psi4.core.MintsHelper, arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) -> psi4.core.Matrix
    • 
 
 
    AO mixed basis potential integrals
    
 
@@ -625,7 +625,7 @@ 
    MintsHelper
 
    
-basisset(self: psi4.core.MintsHelper) → psi::BasisSetΒΆ
    
+basisset(self: psi4.core.MintsHelper) → psi4.core.BasisSetΒΆ
 
    Returns the basis set being used
    
 
    
 
@@ -819,13 +819,13 @@ 
    MintsHelper
 
    
-petite_list(self: psi4.core.MintsHelper) → psi::PetiteListΒΆ
    
+petite_list(self: psi4.core.MintsHelper) → psi4.core.PetiteListΒΆ
 
    Returns petite list, which transforms AO basis functions to SO’s
    
 
    
 
 
    
 
    
-petite_list1(self: psi4.core.MintsHelper, include_pure_transform: bool) → psi::PetiteListΒΆ
    
+petite_list1(self: psi4.core.MintsHelper, include_pure_transform: bool) → psi4.core.PetiteListΒΆ
 
    Returns petite list which transforms AO basis functions to SO’s,               setting argument to true is for Cartesian basis, false is for Spherical Harmonic basis
    
 
    
 
@@ -843,7 +843,7 @@ 
    MintsHelper
 
    
-set_basisset(self: psi4.core.MintsHelper, label: str, basis: psi::BasisSet) → NoneΒΆ
    
+set_basisset(self: psi4.core.MintsHelper, label: str, basis: psi4.core.BasisSet) → NoneΒΆ
 
    Sets a basis set
    
 
    
 
@@ -915,7 +915,7 @@ 
    MintsHelper
 
    
-sobasisset(self: psi4.core.MintsHelper) → psi::SOBasisSetΒΆ
    
+sobasisset(self: psi4.core.MintsHelper) → psi4.core.SOBasisSetΒΆ
 
    Returns the SO basis set being used
    
 
    
 
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diff --git a/html/api/psi4.core.MoldenWriter.html b/html/api/psi4.core.MoldenWriter.html
index 953e5ee3370..d63681c139b 100644
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index 11edaa5a7cd..276c6173e88 100644
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index 1bc24929efa..e1bfcb8dcf2 100644
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diff --git a/html/api/psi4.core.MultipoleInt.html b/html/api/psi4.core.MultipoleInt.html
index 715c7f5ddb1..619c1f00b5c 100644
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diff --git a/html/api/psi4.core.MultipoleSymmetry.html b/html/api/psi4.core.MultipoleSymmetry.html
index 3c3c50a3c73..8dd99c97468 100644
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index 8a14bba8484..07c82215ffe 100644
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diff --git a/html/api/psi4.core.NablaInt.html b/html/api/psi4.core.NablaInt.html
index 53dd19d1e57..85a92bd460e 100644
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diff --git a/html/api/psi4.core.OEProp.html b/html/api/psi4.core.OEProp.html
index d1d47105359..79d9c9cf260 100644
--- a/html/api/psi4.core.OEProp.html
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    OEProp
 
    
-set_Da_ao(self: psi4.core.OEProp, Da: psi::Matrix, symmetry: int = 0) → NoneΒΆ
    
+set_Da_ao(self: psi4.core.OEProp, Da: psi4.core.Matrix, symmetry: int = 0) → NoneΒΆ
 
    docstring
    
 
    
 
 
    
 
    
-set_Da_mo(self: psi4.core.OEProp, arg0: psi::Matrix) → NoneΒΆ
    
+set_Da_mo(self: psi4.core.OEProp, arg0: psi4.core.Matrix) → NoneΒΆ
 
    docstring
    
 
    
 
 
    
 
    
-set_Da_so(self: psi4.core.OEProp, arg0: psi::Matrix) → NoneΒΆ
    
+set_Da_so(self: psi4.core.OEProp, arg0: psi4.core.Matrix) → NoneΒΆ
 
    docstring
    
 
    
 
 
    
 
    
-set_Db_ao(self: psi4.core.OEProp, Db: psi::Matrix, symmetry: int = 0) → NoneΒΆ
    
+set_Db_ao(self: psi4.core.OEProp, Db: psi4.core.Matrix, symmetry: int = 0) → NoneΒΆ
 
    docstring
    
 
    
 
 
    
 
    
-set_Db_mo(self: psi4.core.OEProp, arg0: psi::Matrix) → NoneΒΆ
    
+set_Db_mo(self: psi4.core.OEProp, arg0: psi4.core.Matrix) → NoneΒΆ
 
    docstring
    
 
    
 
 
    
 
    
-set_Db_so(self: psi4.core.OEProp, arg0: psi::Matrix) → NoneΒΆ
    
+set_Db_so(self: psi4.core.OEProp, arg0: psi4.core.Matrix) → NoneΒΆ
 
    docstring
    
 
    
 
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diff --git a/html/api/psi4.core.OneBodyAOInt.html b/html/api/psi4.core.OneBodyAOInt.html
index 44d7d9a628a..3ce7cbf2c7a 100644
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@@ -73,7 +73,7 @@
     
     
     
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diff --git a/html/api/psi4.core.OneBodySOInt.html b/html/api/psi4.core.OneBodySOInt.html
new file mode 100644
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+    OneBodySOInt
+    
+    
+    
+    
+    
+    
+    
+    
+    
+    
+    
+    
+    
+
+    
+    
+     
+        
+    
+
+    
+     
+        
+    
+
+    
+     
+        
+    
+
+    
+    
+    
+    
+     
+        
+  
+    
    
+        
+    
+    
    
+  
+
+    
    
+      
    
+        
    
+          
    
+            
+  
    
+
    OneBodySOIntΒΆ
    
+
    
+
    
+class psi4.core.OneBodySOIntΒΆ
    
+
    Bases: pybind11_builtins.pybind11_object
    
+
    Attributes Summary
    
+
    • 
 

     
     
     
     
     
     
     
     
     
     
     
     
     
     
     
     
     
    
++++
+
+
+
+
+
+
+
+
+
+
+
+
    



    basis
    The basis set on center one
    basis1
    The basis set on center one
    basis2
    The basis set on center two
    
+
    Attributes Documentation
    
+
    
+
    
+basisΒΆ
    
+
    The basis set on center one
    
+
    
+
+
    
+
    
+basis1ΒΆ
    
+
    The basis set on center one
    
+
    
+
+
    
+
    
+basis2ΒΆ
    
+
    The basis set on center two
    
+
    
+
+
    • 
+
+
+
+
+            
    
+
    • + + + + + +
    + + + +
    + +
    + +
    + + +
    + + + + + \ No newline at end of file diff --git a/html/api/psi4.core.Options.html b/html/api/psi4.core.Options.html index 352cb8c52ea..084a94bba14 100644 --- a/html/api/psi4.core.Options.html +++ b/html/api/psi4.core.Options.html @@ -74,7 +74,7 @@ - +
    @@ -92,7 +92,7 @@

    Navigation

       
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    Navigation

     diff --git a/html/api/psi4.core.OrbitalSpace.html b/html/api/psi4.core.OrbitalSpace.html index d3a051d107e..f9b98290e3f 100644 --- a/html/api/psi4.core.OrbitalSpace.html +++ b/html/api/psi4.core.OrbitalSpace.html @@ -102,7 +102,7 @@

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    OrbitalSpace
    -basisset(self: psi4.core.OrbitalSpace) → psi::BasisSetΒΆ
    +basisset(self: psi4.core.OrbitalSpace) → psi4.core.BasisSetΒΆ

    The AO basis set used to create C

    @@ -190,7 +190,7 @@

    OrbitalSpace
    -static build_ri_space(molecule: psi::Molecule, obs_key: str, aux_key: str, lindep_tol: float) → psi4.core.OrbitalSpaceΒΆ
    +static build_ri_space(molecule: psi4.core.Molecule, obs_key: str, aux_key: str, lindep_tol: float) → psi4.core.OrbitalSpaceΒΆ

    Given two basis sets, it merges the basis sets and then constructs an orthogonalized space with the same span. Linearly dependent orbitals are thrown out. The first argument, molecule, is the molecule to construct the basis for The second argument, obs_key, is the option keyword for orbital basis set β€˜BASIS’ The third argument, aux_key, is the option keyword for auxiliery basis set β€˜DF_BASIS_MP2’ The fourth argument, lindep_tol, is the tolerance for linear dependencies

    @@ -336,7 +336,7 @@

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    Navigation

     diff --git a/html/api/psi4.core.OverlapInt.html b/html/api/psi4.core.OverlapInt.html index dcfa324bb57..1d867211c2a 100644 --- a/html/api/psi4.core.OverlapInt.html +++ b/html/api/psi4.core.OverlapInt.html @@ -102,7 +102,7 @@

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    Navigation

     diff --git a/html/api/psi4.core.PMLocalizer.html b/html/api/psi4.core.PMLocalizer.html index 14d4865f15d..23fa070caaa 100644 --- a/html/api/psi4.core.PMLocalizer.html +++ b/html/api/psi4.core.PMLocalizer.html @@ -102,7 +102,7 @@

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    Navigation

     diff --git a/html/api/psi4.core.PetiteList.html b/html/api/psi4.core.PetiteList.html index 0d15e18b79b..a2fa9eb4b42 100644 --- a/html/api/psi4.core.PetiteList.html +++ b/html/api/psi4.core.PetiteList.html @@ -102,7 +102,7 @@

    Navigation

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    Navigation

     diff --git a/html/api/psi4.core.PointFunctions.html b/html/api/psi4.core.PointFunctions.html index 3eeb57973da..66d414be5e6 100644 --- a/html/api/psi4.core.PointFunctions.html +++ b/html/api/psi4.core.PointFunctions.html @@ -102,7 +102,7 @@

    Navigation

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    PointFunctions
    -compute_functions(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → NoneΒΆ
    +compute_functions(self: psi4.core.BasisFunctions, arg0: psi4.core.BlockOPoints) → NoneΒΆ

    docstring

    -compute_points(self: psi4.core.PointFunctions, block: psi::BlockOPoints, force_compute: bool = True) → NoneΒΆ
    +compute_points(self: psi4.core.PointFunctions, block: psi4.core.BlockOPoints, force_compute: bool = True) → NoneΒΆ

    docstring

    @@ -362,7 +362,7 @@

    Navigation

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    Navigation

     diff --git a/html/api/psi4.core.PointGroup.html b/html/api/psi4.core.PointGroup.html index ce84b97f121..722b2b8333a 100644 --- a/html/api/psi4.core.PointGroup.html +++ b/html/api/psi4.core.PointGroup.html @@ -102,7 +102,7 @@

    Navigation

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    PointGroup
    -char_table(self: psi4.core.PointGroup) → psi::CharacterTableΒΆ
    +char_table(self: psi4.core.PointGroup) → psi4.core.CharacterTableΒΆ

    Return the CharacterTable of the point group

    @@ -282,7 +282,7 @@

    Navigation

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    Navigation

     diff --git a/html/api/psi4.core.PotentialInt.html b/html/api/psi4.core.PotentialInt.html index 381cfdb0e42..4e39618dcdd 100644 --- a/html/api/psi4.core.PotentialInt.html +++ b/html/api/psi4.core.PotentialInt.html @@ -102,7 +102,7 @@

    Navigation

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    Navigation

     diff --git a/html/api/psi4.core.PrimitiveType.html b/html/api/psi4.core.PrimitiveType.html index fd9edba3504..acf75da9e8c 100644 --- a/html/api/psi4.core.PrimitiveType.html +++ b/html/api/psi4.core.PrimitiveType.html @@ -102,7 +102,7 @@

    Navigation

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    PrimitiveType class psi4.core.PrimitiveTypeΒΆ

    Bases: pybind11_builtins.pybind11_object

    -

    <pybind11_builtins.pybind11_static_property object at 0x7f860840c3b0>

    +

    <pybind11_builtins.pybind11_static_property object at 0x7fc9ad691ef0>

    Attributes Summary

    @@ -269,7 +269,7 @@

    Navigation

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    Navigation

     diff --git a/html/api/psi4.core.Prop.html b/html/api/psi4.core.Prop.html index ecbebf0dfec..46d41b93d11 100644 --- a/html/api/psi4.core.Prop.html +++ b/html/api/psi4.core.Prop.html @@ -102,7 +102,7 @@

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    Navigation

     diff --git a/html/api/psi4.core.PseudospectralInt.html b/html/api/psi4.core.PseudospectralInt.html index 0b760ef2a6f..f398ca0e837 100644 --- a/html/api/psi4.core.PseudospectralInt.html +++ b/html/api/psi4.core.PseudospectralInt.html @@ -102,7 +102,7 @@

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    Navigation

     diff --git a/html/api/psi4.core.PsiReturnType.html b/html/api/psi4.core.PsiReturnType.html index e89151cdc43..4da6a82a980 100644 --- a/html/api/psi4.core.PsiReturnType.html +++ b/html/api/psi4.core.PsiReturnType.html @@ -102,7 +102,7 @@

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    PsiReturnType class psi4.core.PsiReturnTypeΒΆ

    Bases: pybind11_builtins.pybind11_object

    -

    <pybind11_builtins.pybind11_static_property object at 0x7f86085db6d0>

    +

    <pybind11_builtins.pybind11_static_property object at 0x7fc9ad85b900>

    Attributes Summary

    • @@ -285,7 +285,7 @@

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     diff --git a/html/api/psi4.core.QuadrupoleInt.html b/html/api/psi4.core.QuadrupoleInt.html index 7cb5ce7809c..9bbdb0ddc75 100644 --- a/html/api/psi4.core.QuadrupoleInt.html +++ b/html/api/psi4.core.QuadrupoleInt.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.RHF.html b/html/api/psi4.core.RHF.html index 23b44d75985..5929985273b 100644 --- a/html/api/psi4.core.RHF.html +++ b/html/api/psi4.core.RHF.html @@ -102,7 +102,7 @@

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    RHFΒΆ
    Parameters
    Returns
    @@ -775,8 +777,10 @@

    RHFΒΆ
    Parameters
    Returns
    @@ -1874,7 +1878,7 @@

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    Navigation

     diff --git a/html/api/psi4.core.RKSFunctions.html b/html/api/psi4.core.RKSFunctions.html index 16f9aad3e40..76be3fb192f 100644 --- a/html/api/psi4.core.RKSFunctions.html +++ b/html/api/psi4.core.RKSFunctions.html @@ -102,7 +102,7 @@

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    RKSFunctions
    -compute_functions(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → NoneΒΆ
    +compute_functions(self: psi4.core.BasisFunctions, arg0: psi4.core.BlockOPoints) → NoneΒΆ

    docstring

    -compute_points(self: psi4.core.PointFunctions, block: psi::BlockOPoints, force_compute: bool = True) → NoneΒΆ
    +compute_points(self: psi4.core.PointFunctions, block: psi4.core.BlockOPoints, force_compute: bool = True) → NoneΒΆ

    docstring

    @@ -362,7 +362,7 @@

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     diff --git a/html/api/psi4.core.ROHF.html b/html/api/psi4.core.ROHF.html index 2c3b96c3736..f9b2cd3e7f2 100644 --- a/html/api/psi4.core.ROHF.html +++ b/html/api/psi4.core.ROHF.html @@ -102,7 +102,7 @@

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    ROHFΒΆ
    Parameters
    Returns
    @@ -784,8 +786,10 @@

    ROHFΒΆ
    Parameters
    Returns
    @@ -1901,7 +1905,7 @@

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     diff --git a/html/api/psi4.core.SADGuess.html b/html/api/psi4.core.SADGuess.html index 02927c86e75..f89c665dd76 100644 --- a/html/api/psi4.core.SADGuess.html +++ b/html/api/psi4.core.SADGuess.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.SOBasisSet.html b/html/api/psi4.core.SOBasisSet.html index 59ea0373232..37df3b547ce 100644 --- a/html/api/psi4.core.SOBasisSet.html +++ b/html/api/psi4.core.SOBasisSet.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.SOMCSCF.html b/html/api/psi4.core.SOMCSCF.html index 4527938a88b..ecda5ccc585 100644 --- a/html/api/psi4.core.SOMCSCF.html +++ b/html/api/psi4.core.SOMCSCF.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.SalcComponent.html b/html/api/psi4.core.SalcComponent.html index 54bc69463b6..bdfba6acd7d 100644 --- a/html/api/psi4.core.SalcComponent.html +++ b/html/api/psi4.core.SalcComponent.html @@ -102,7 +102,7 @@

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    Navigation

     diff --git a/html/api/psi4.core.SaveType.html b/html/api/psi4.core.SaveType.html index e852568f9ac..e775a14d0ee 100644 --- a/html/api/psi4.core.SaveType.html +++ b/html/api/psi4.core.SaveType.html @@ -102,7 +102,7 @@

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    SaveType class psi4.core.SaveTypeΒΆ

    Bases: pybind11_builtins.pybind11_object

    -

    <pybind11_builtins.pybind11_static_property object at 0x7f86083fe9a0>

    +

    <pybind11_builtins.pybind11_static_property object at 0x7fc9ad6790e0>

    Attributes Summary

    • @@ -277,7 +277,7 @@

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     diff --git a/html/api/psi4.core.ShellInfo.html b/html/api/psi4.core.ShellInfo.html index 5851da416b5..51bb6624055 100644 --- a/html/api/psi4.core.ShellInfo.html +++ b/html/api/psi4.core.ShellInfo.html @@ -102,7 +102,7 @@

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    Navigation

     diff --git a/html/api/psi4.core.Slice.html b/html/api/psi4.core.Slice.html index efd66065ca3..852961f0015 100644 --- a/html/api/psi4.core.Slice.html +++ b/html/api/psi4.core.Slice.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.SuperFunctional.html b/html/api/psi4.core.SuperFunctional.html index cb42a51d4a0..418dfbc55b9 100644 --- a/html/api/psi4.core.SuperFunctional.html +++ b/html/api/psi4.core.SuperFunctional.html @@ -102,7 +102,7 @@

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    SuperFunctional
    -add_c_functional(self: psi4.core.SuperFunctional, arg0: psi::Functional) → NoneΒΆ
    +add_c_functional(self: psi4.core.SuperFunctional, arg0: psi4.core.Functional) → NoneΒΆ

    Add a correlation Functional.

    -add_x_functional(self: psi4.core.SuperFunctional, arg0: psi::Functional) → NoneΒΆ
    +add_x_functional(self: psi4.core.SuperFunctional, arg0: psi4.core.Functional) → NoneΒΆ

    Add a exchange Functional.

    @@ -379,13 +379,13 @@

    SuperFunctional
    -c_functional(self: psi4.core.SuperFunctional, arg0: str) → psi::FunctionalΒΆ
    +c_functional(self: psi4.core.SuperFunctional, arg0: str) → psi4.core.FunctionalΒΆ

    Returns the desired C Functional.

    -c_functionals(self: psi4.core.SuperFunctional) → List[psi::Functional]ΒΆ
    +c_functionals(self: psi4.core.SuperFunctional) → List[psi4.core.Functional]ΒΆ

    Returns all C Functionals.

    @@ -715,13 +715,13 @@

    SuperFunctional
    -x_functional(self: psi4.core.SuperFunctional, arg0: str) → psi::FunctionalΒΆ
    +x_functional(self: psi4.core.SuperFunctional, arg0: str) → psi4.core.FunctionalΒΆ

    Returns the desired X Functional.

    -x_functionals(self: psi4.core.SuperFunctional) → List[psi::Functional]ΒΆ
    +x_functionals(self: psi4.core.SuperFunctional) → List[psi4.core.Functional]ΒΆ

    Returns all X Functionals.

    @@ -831,7 +831,7 @@

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     diff --git a/html/api/psi4.core.SymmetryOperation.html b/html/api/psi4.core.SymmetryOperation.html index da4b8eaa1f6..d4cb6763fd4 100644 --- a/html/api/psi4.core.SymmetryOperation.html +++ b/html/api/psi4.core.SymmetryOperation.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.TaskListComputer.html b/html/api/psi4.core.TaskListComputer.html index ddde49e669d..59b679c3463 100644 --- a/html/api/psi4.core.TaskListComputer.html +++ b/html/api/psi4.core.TaskListComputer.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.ThreeCenterOverlapInt.html b/html/api/psi4.core.ThreeCenterOverlapInt.html index 7e7699da12e..41556ef00c9 100644 --- a/html/api/psi4.core.ThreeCenterOverlapInt.html +++ b/html/api/psi4.core.ThreeCenterOverlapInt.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.TracelessQuadrupoleInt.html b/html/api/psi4.core.TracelessQuadrupoleInt.html index e949b87b146..d073032733b 100644 --- a/html/api/psi4.core.TracelessQuadrupoleInt.html +++ b/html/api/psi4.core.TracelessQuadrupoleInt.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.TwoBodyAOInt.html b/html/api/psi4.core.TwoBodyAOInt.html index 01680db6aad..e716f123a53 100644 --- a/html/api/psi4.core.TwoBodyAOInt.html +++ b/html/api/psi4.core.TwoBodyAOInt.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.TwoElectronInt.html b/html/api/psi4.core.TwoElectronInt.html index 408596111ad..cd248dcabfa 100644 --- a/html/api/psi4.core.TwoElectronInt.html +++ b/html/api/psi4.core.TwoElectronInt.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.UHF.html b/html/api/psi4.core.UHF.html index da46be38345..2dd052a1a35 100644 --- a/html/api/psi4.core.UHF.html +++ b/html/api/psi4.core.UHF.html @@ -102,7 +102,7 @@

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    UHFΒΆ
    Parameters
    Returns
    @@ -775,8 +777,10 @@

    UHFΒΆ
    Parameters
    Returns
    @@ -1874,7 +1878,7 @@

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     diff --git a/html/api/psi4.core.UKSFunctions.html b/html/api/psi4.core.UKSFunctions.html index fcba7c4d13a..ca0aacec36f 100644 --- a/html/api/psi4.core.UKSFunctions.html +++ b/html/api/psi4.core.UKSFunctions.html @@ -102,7 +102,7 @@

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    UKSFunctions
    -compute_functions(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → NoneΒΆ
    +compute_functions(self: psi4.core.BasisFunctions, arg0: psi4.core.BlockOPoints) → NoneΒΆ

    docstring

    -compute_points(self: psi4.core.PointFunctions, block: psi::BlockOPoints, force_compute: bool = True) → NoneΒΆ
    +compute_points(self: psi4.core.PointFunctions, block: psi4.core.BlockOPoints, force_compute: bool = True) → NoneΒΆ

    docstring

    @@ -362,7 +362,7 @@

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     diff --git a/html/api/psi4.core.VBase.html b/html/api/psi4.core.VBase.html index 8f443290928..3ed1626c5a3 100644 --- a/html/api/psi4.core.VBase.html +++ b/html/api/psi4.core.VBase.html @@ -102,7 +102,7 @@

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    VBase
    -get_block(self: psi4.core.VBase, arg0: int) → psi::BlockOPointsΒΆ
    +get_block(self: psi4.core.VBase, arg0: int) → psi4.core.BlockOPointsΒΆ

    Returns the requested BlockOPoints.

    @@ -290,7 +290,7 @@

    VBase
    -grid(self: psi4.core.VBase) → psi::DFTGridΒΆ
    +grid(self: psi4.core.VBase) → psi4.core.DFTGridΒΆ

    Returns the grid object.

    @@ -322,7 +322,7 @@

    VBase
    -properties(self: psi4.core.VBase) → List[psi::PointFunctions]ΒΆ
    +properties(self: psi4.core.VBase) → List[psi4.core.PointFunctions]ΒΆ

    Returns the properties computer.

    @@ -450,7 +450,7 @@

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     diff --git a/html/api/psi4.core.Vector.html b/html/api/psi4.core.Vector.html index 34e7e649f1d..5287162ff53 100644 --- a/html/api/psi4.core.Vector.html +++ b/html/api/psi4.core.Vector.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.Vector3.html b/html/api/psi4.core.Vector3.html index 29735825e73..ecfacb9c0c1 100644 --- a/html/api/psi4.core.Vector3.html +++ b/html/api/psi4.core.Vector3.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.Wavefunction.html b/html/api/psi4.core.Wavefunction.html index 08261fb60bc..c502d2dd462 100644 --- a/html/api/psi4.core.Wavefunction.html +++ b/html/api/psi4.core.Wavefunction.html @@ -73,7 +73,7 @@ - + @@ -89,7 +89,7 @@

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    modules    
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    Wavefunction
    Parameters
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    @@ -495,8 +497,10 @@

    Wavefunction
    Parameters
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    @@ -1220,7 +1224,7 @@

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     diff --git a/html/api/psi4.core.adc.html b/html/api/psi4.core.adc.html index f56699b5ab0..87c705a90f4 100644 --- a/html/api/psi4.core.adc.html +++ b/html/api/psi4.core.adc.html @@ -102,7 +102,7 @@

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    adcΒΆ

    -psi4.core.adc(arg0: psi::Wavefunction) → psi::WavefunctionΒΆ
    +psi4.core.adc(arg0: psi4.core.Wavefunction) → psi4.core.WavefunctionΒΆ

    Runs the ADC propagator code, for excited states.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.array_variable.html b/html/api/psi4.core.array_variable.html index b1ec703fcd1..67c60939eac 100644 --- a/html/api/psi4.core.array_variable.html +++ b/html/api/psi4.core.array_variable.html @@ -102,7 +102,7 @@

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    array_variableΒΆ

    -psi4.core.array_variable(arg0: str) → psi::MatrixΒΆ
    +psi4.core.array_variable(arg0: str) → psi4.core.MatrixΒΆ

    Returns copy of the requested (case-insensitive) Matrix QC variable.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.array_variables.html b/html/api/psi4.core.array_variables.html index 39c3249cae2..d3ca1816377 100644 --- a/html/api/psi4.core.array_variables.html +++ b/html/api/psi4.core.array_variables.html @@ -102,7 +102,7 @@

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    array_variablesΒΆ

    -psi4.core.array_variables() → Dict[str, psi::Matrix]ΒΆ
    +psi4.core.array_variables() → Dict[str, psi4.core.Matrix]ΒΆ

    Returns dictionary of all Matrix QC variables.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.be_quiet.html b/html/api/psi4.core.be_quiet.html index cfea69dc3cc..22bddb94b8c 100644 --- a/html/api/psi4.core.be_quiet.html +++ b/html/api/psi4.core.be_quiet.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.benchmark_blas1.html b/html/api/psi4.core.benchmark_blas1.html index c6cb7bb089c..b2c51941528 100644 --- a/html/api/psi4.core.benchmark_blas1.html +++ b/html/api/psi4.core.benchmark_blas1.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.benchmark_disk.html b/html/api/psi4.core.benchmark_disk.html index 4692e9fa381..b8f6294d598 100644 --- a/html/api/psi4.core.benchmark_disk.html +++ b/html/api/psi4.core.benchmark_disk.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.benchmark_integrals.html b/html/api/psi4.core.benchmark_integrals.html index cff1217282a..19edc1d3b1f 100644 --- a/html/api/psi4.core.benchmark_integrals.html +++ b/html/api/psi4.core.benchmark_integrals.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.benchmark_math.html b/html/api/psi4.core.benchmark_math.html index a1b52781107..0cd0e3a7143 100644 --- a/html/api/psi4.core.benchmark_math.html +++ b/html/api/psi4.core.benchmark_math.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.ccdensity.html b/html/api/psi4.core.ccdensity.html index e083432a281..3dad789031b 100644 --- a/html/api/psi4.core.ccdensity.html +++ b/html/api/psi4.core.ccdensity.html @@ -102,7 +102,7 @@

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    ccdensityΒΆ

    -psi4.core.ccdensity(arg0: psi::Wavefunction) → floatΒΆ
    +psi4.core.ccdensity(arg0: psi4.core.Wavefunction) → floatΒΆ

    Runs the code to compute coupled cluster density matrices.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.ccenergy.html b/html/api/psi4.core.ccenergy.html index bd402a9d080..d04ca974c4c 100644 --- a/html/api/psi4.core.ccenergy.html +++ b/html/api/psi4.core.ccenergy.html @@ -102,7 +102,7 @@

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    ccenergyΒΆ

    -psi4.core.ccenergy(arg0: psi::Wavefunction) → psi::WavefunctionΒΆ
    +psi4.core.ccenergy(arg0: psi4.core.Wavefunction) → psi4.core.WavefunctionΒΆ

    Runs the coupled cluster energy code.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.cceom.html b/html/api/psi4.core.cceom.html index 208ecec9f63..47008dd4015 100644 --- a/html/api/psi4.core.cceom.html +++ b/html/api/psi4.core.cceom.html @@ -102,7 +102,7 @@

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    cceomΒΆ

    -psi4.core.cceom(arg0: psi::Wavefunction) → floatΒΆ
    +psi4.core.cceom(arg0: psi4.core.Wavefunction) → floatΒΆ

    Runs the equation of motion coupled cluster code, for excited states.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.cchbar.html b/html/api/psi4.core.cchbar.html index 5d1bae25b46..8270c0d0aff 100644 --- a/html/api/psi4.core.cchbar.html +++ b/html/api/psi4.core.cchbar.html @@ -102,7 +102,7 @@

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    cchbarΒΆ

    -psi4.core.cchbar(arg0: psi::Wavefunction) → NoneΒΆ
    +psi4.core.cchbar(arg0: psi4.core.Wavefunction) → NoneΒΆ

    Runs the code to generate the similarity transformed Hamiltonian.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.cclambda.html b/html/api/psi4.core.cclambda.html index 07e585bf12e..58cccfc02cc 100644 --- a/html/api/psi4.core.cclambda.html +++ b/html/api/psi4.core.cclambda.html @@ -102,7 +102,7 @@

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    cclambdaΒΆ

    -psi4.core.cclambda(arg0: psi::Wavefunction) → psi::WavefunctionΒΆ
    +psi4.core.cclambda(arg0: psi4.core.Wavefunction) → psi4.core.WavefunctionΒΆ

    Runs the coupled cluster lambda equations code.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.ccresponse.html b/html/api/psi4.core.ccresponse.html index fbdba9c2571..9bdbe6aaff5 100644 --- a/html/api/psi4.core.ccresponse.html +++ b/html/api/psi4.core.ccresponse.html @@ -102,7 +102,7 @@

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    ccresponseΒΆ

    -psi4.core.ccresponse(arg0: psi::Wavefunction) → floatΒΆ
    +psi4.core.ccresponse(arg0: psi4.core.Wavefunction) → floatΒΆ

    Runs the coupled cluster response theory code.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.cctransort.html b/html/api/psi4.core.cctransort.html index 72e92988fbc..2ab806a2147 100644 --- a/html/api/psi4.core.cctransort.html +++ b/html/api/psi4.core.cctransort.html @@ -102,7 +102,7 @@

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    cctransortΒΆ

    -psi4.core.cctransort(arg0: psi::Wavefunction) → NoneΒΆ
    +psi4.core.cctransort(arg0: psi4.core.Wavefunction) → NoneΒΆ

    Runs CCTRANSORT, which transforms and reorders integrals for use in the coupled cluster codes.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.cctriples.html b/html/api/psi4.core.cctriples.html index 90e8f3a2f96..d4ad03780e0 100644 --- a/html/api/psi4.core.cctriples.html +++ b/html/api/psi4.core.cctriples.html @@ -102,7 +102,7 @@

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    cctriplesΒΆ

    -psi4.core.cctriples(arg0: psi::Wavefunction) → floatΒΆ
    +psi4.core.cctriples(arg0: psi4.core.Wavefunction) → floatΒΆ

    Runs the coupled cluster (T) energy code.

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     diff --git a/html/api/psi4.core.clean_options.html b/html/api/psi4.core.clean_options.html index 1c3009cb499..8b2671d6ddc 100644 --- a/html/api/psi4.core.clean_options.html +++ b/html/api/psi4.core.clean_options.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.clean_timers.html b/html/api/psi4.core.clean_timers.html index 85e58f51eed..8f7d655a1b9 100644 --- a/html/api/psi4.core.clean_timers.html +++ b/html/api/psi4.core.clean_timers.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.clean_variables.html b/html/api/psi4.core.clean_variables.html index 89bd8fcf582..82a17bb2d04 100644 --- a/html/api/psi4.core.clean_variables.html +++ b/html/api/psi4.core.clean_variables.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.close_outfile.html b/html/api/psi4.core.close_outfile.html index fc340c4bb17..a8ea07889f2 100644 --- a/html/api/psi4.core.close_outfile.html +++ b/html/api/psi4.core.close_outfile.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.dct.html b/html/api/psi4.core.dct.html index 33bbc20aa29..b7d1a9a6a87 100644 --- a/html/api/psi4.core.dct.html +++ b/html/api/psi4.core.dct.html @@ -102,7 +102,7 @@

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    dctΒΆ

    -psi4.core.dct(arg0: psi::Wavefunction) → psi::WavefunctionΒΆ
    +psi4.core.dct(arg0: psi4.core.Wavefunction) → psi4.core.WavefunctionΒΆ

    Runs the density cumulant (functional) theory code.

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     diff --git a/html/api/psi4.core.del_array_variable.html b/html/api/psi4.core.del_array_variable.html index 487dcda264f..3a9f3ba3344 100644 --- a/html/api/psi4.core.del_array_variable.html +++ b/html/api/psi4.core.del_array_variable.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.del_scalar_variable.html b/html/api/psi4.core.del_scalar_variable.html index 220ea7ce952..74f2339b126 100644 --- a/html/api/psi4.core.del_scalar_variable.html +++ b/html/api/psi4.core.del_scalar_variable.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.del_variable.html b/html/api/psi4.core.del_variable.html index 357e4cd750d..3587444c2a3 100644 --- a/html/api/psi4.core.del_variable.html +++ b/html/api/psi4.core.del_variable.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.detci.html b/html/api/psi4.core.detci.html index 02d82de2a17..080d5b69d60 100644 --- a/html/api/psi4.core.detci.html +++ b/html/api/psi4.core.detci.html @@ -102,7 +102,7 @@

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    detciΒΆ

    -psi4.core.detci(arg0: psi::Wavefunction) → psi::WavefunctionΒΆ
    +psi4.core.detci(arg0: psi4.core.Wavefunction) → psi4.core.WavefunctionΒΆ

    Runs the determinant-based configuration interaction code.

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     diff --git a/html/api/psi4.core.dfmp2.html b/html/api/psi4.core.dfmp2.html index 7435ad1cd2f..1746efe3afa 100644 --- a/html/api/psi4.core.dfmp2.html +++ b/html/api/psi4.core.dfmp2.html @@ -102,7 +102,7 @@

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    dfmp2ΒΆ

    -psi4.core.dfmp2(arg0: psi::Wavefunction) → psi::WavefunctionΒΆ
    +psi4.core.dfmp2(arg0: psi4.core.Wavefunction) → psi4.core.WavefunctionΒΆ

    Runs the DF-MP2 code.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.dfocc.html b/html/api/psi4.core.dfocc.html index c58ea58a521..caf5e2f9579 100644 --- a/html/api/psi4.core.dfocc.html +++ b/html/api/psi4.core.dfocc.html @@ -102,7 +102,7 @@

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    dfoccΒΆ

    -psi4.core.dfocc(arg0: psi::Wavefunction) → psi::WavefunctionΒΆ
    +psi4.core.dfocc(arg0: psi4.core.Wavefunction) → psi4.core.WavefunctionΒΆ

    Runs the density-fitted orbital optimized CC codes.

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     diff --git a/html/api/psi4.core.dmrg.html b/html/api/psi4.core.dmrg.html index 17b3f030bd3..5d700b9ec96 100644 --- a/html/api/psi4.core.dmrg.html +++ b/html/api/psi4.core.dmrg.html @@ -102,7 +102,7 @@

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    dmrgΒΆ

    -psi4.core.dmrg(arg0: psi::Wavefunction) → floatΒΆ
    +psi4.core.dmrg(arg0: psi4.core.Wavefunction) → floatΒΆ

    Runs the DMRG code.

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     diff --git a/html/api/psi4.core.doublet.html b/html/api/psi4.core.doublet.html index 30783b6a352..639d06b9654 100644 --- a/html/api/psi4.core.doublet.html +++ b/html/api/psi4.core.doublet.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.fcidump_tei_helper.html b/html/api/psi4.core.fcidump_tei_helper.html index 5262a6dc00e..f785799d792 100644 --- a/html/api/psi4.core.fcidump_tei_helper.html +++ b/html/api/psi4.core.fcidump_tei_helper.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.finalize.html b/html/api/psi4.core.finalize.html index adeb9490506..e36bb8ef7ed 100644 --- a/html/api/psi4.core.finalize.html +++ b/html/api/psi4.core.finalize.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.flush_outfile.html b/html/api/psi4.core.flush_outfile.html index d569f6c9780..748d630b8bc 100644 --- a/html/api/psi4.core.flush_outfile.html +++ b/html/api/psi4.core.flush_outfile.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.fnocc.html b/html/api/psi4.core.fnocc.html index 6198eeab68f..f89b41a886b 100644 --- a/html/api/psi4.core.fnocc.html +++ b/html/api/psi4.core.fnocc.html @@ -102,7 +102,7 @@

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    fnoccΒΆ

    -psi4.core.fnocc(arg0: psi::Wavefunction) → psi::WavefunctionΒΆ
    +psi4.core.fnocc(arg0: psi4.core.Wavefunction) → psi4.core.WavefunctionΒΆ

    Runs the fno-ccsd(t)/qcisd(t)/mp4/cepa energy code

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     diff --git a/html/api/psi4.core.get_active_molecule.html b/html/api/psi4.core.get_active_molecule.html index f78d4820dd8..d1ccfa8ae9a 100644 --- a/html/api/psi4.core.get_active_molecule.html +++ b/html/api/psi4.core.get_active_molecule.html @@ -102,7 +102,7 @@

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    get_active_moleculeΒΆ

    -psi4.core.get_active_molecule() → psi::MoleculeΒΆ
    +psi4.core.get_active_molecule() → psi4.core.MoleculeΒΆ

    Returns the currently active molecule object.

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     diff --git a/html/api/psi4.core.get_array_variable.html b/html/api/psi4.core.get_array_variable.html index 7eac1cec0c6..ae5ad0eebe5 100644 --- a/html/api/psi4.core.get_array_variable.html +++ b/html/api/psi4.core.get_array_variable.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.get_array_variables.html b/html/api/psi4.core.get_array_variables.html index 142df85d0d6..33d7094c68a 100644 --- a/html/api/psi4.core.get_array_variables.html +++ b/html/api/psi4.core.get_array_variables.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.get_atomic_point_charges.html b/html/api/psi4.core.get_atomic_point_charges.html index d5179347359..ea2147d5220 100644 --- a/html/api/psi4.core.get_atomic_point_charges.html +++ b/html/api/psi4.core.get_atomic_point_charges.html @@ -102,7 +102,7 @@

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    get_atomic_point_chargesΒΆ

    -psi4.core.get_atomic_point_charges() → psi::VectorΒΆ
    +psi4.core.get_atomic_point_charges() → psi4.core.VectorΒΆ

    Returns the most recently computed atomic point charges, as a double * object.

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     diff --git a/html/api/psi4.core.get_datadir.html b/html/api/psi4.core.get_datadir.html index d74fe73dbb5..4722541401e 100644 --- a/html/api/psi4.core.get_datadir.html +++ b/html/api/psi4.core.get_datadir.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.get_global_option.html b/html/api/psi4.core.get_global_option.html index 8b449766c2c..6672dc10a6f 100644 --- a/html/api/psi4.core.get_global_option.html +++ b/html/api/psi4.core.get_global_option.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.get_global_option_list.html b/html/api/psi4.core.get_global_option_list.html index 60b11c72f10..c3d63eb70e0 100644 --- a/html/api/psi4.core.get_global_option_list.html +++ b/html/api/psi4.core.get_global_option_list.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.get_gradient.html b/html/api/psi4.core.get_gradient.html index 8e6cfe195c3..e54362303a5 100644 --- a/html/api/psi4.core.get_gradient.html +++ b/html/api/psi4.core.get_gradient.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.get_legacy_gradient.html b/html/api/psi4.core.get_legacy_gradient.html index 32f6bddabf7..fb019f9a259 100644 --- a/html/api/psi4.core.get_legacy_gradient.html +++ b/html/api/psi4.core.get_legacy_gradient.html @@ -102,7 +102,7 @@

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    get_legacy_gradientΒΆ

    -psi4.core.get_legacy_gradient() → psi::MatrixΒΆ
    +psi4.core.get_legacy_gradient() → psi4.core.MatrixΒΆ

    Returns the global gradient as a (nat, 3) Matrix object. FOR INTERNAL OPTKING USE ONLY.

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     diff --git a/html/api/psi4.core.get_legacy_molecule.html b/html/api/psi4.core.get_legacy_molecule.html index 5747393178d..8c76916222f 100644 --- a/html/api/psi4.core.get_legacy_molecule.html +++ b/html/api/psi4.core.get_legacy_molecule.html @@ -102,7 +102,7 @@

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    get_legacy_moleculeΒΆ

    -psi4.core.get_legacy_molecule() → psi::MoleculeΒΆ
    +psi4.core.get_legacy_molecule() → psi4.core.MoleculeΒΆ

    Returns the currently active molecule object.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.get_local_option.html b/html/api/psi4.core.get_local_option.html index 8a521b6aa9c..ae2b023c879 100644 --- a/html/api/psi4.core.get_local_option.html +++ b/html/api/psi4.core.get_local_option.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.get_memory.html b/html/api/psi4.core.get_memory.html index 752090b4f8a..1b3b9e679d3 100644 --- a/html/api/psi4.core.get_memory.html +++ b/html/api/psi4.core.get_memory.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.get_num_threads.html b/html/api/psi4.core.get_num_threads.html index 184923971e6..2b74456dc7f 100644 --- a/html/api/psi4.core.get_num_threads.html +++ b/html/api/psi4.core.get_num_threads.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.get_option.html b/html/api/psi4.core.get_option.html index 3418dc3cf07..515c5a81f0d 100644 --- a/html/api/psi4.core.get_option.html +++ b/html/api/psi4.core.get_option.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.get_options.html b/html/api/psi4.core.get_options.html index c086d2bdd79..d587fe4027e 100644 --- a/html/api/psi4.core.get_options.html +++ b/html/api/psi4.core.get_options.html @@ -102,7 +102,7 @@

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    get_optionsΒΆ

    -psi4.core.get_options() → psi::OptionsΒΆ
    +psi4.core.get_options() → psi4.core.OptionsΒΆ

    Get options

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     diff --git a/html/api/psi4.core.has_variable.html b/html/api/psi4.core.has_variable.html index 9c8e90eedc3..4caf16f1b57 100644 --- a/html/api/psi4.core.has_variable.html +++ b/html/api/psi4.core.has_variable.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.initialize.html b/html/api/psi4.core.initialize.html index 176430367ba..64ab844ef77 100644 --- a/html/api/psi4.core.initialize.html +++ b/html/api/psi4.core.initialize.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.legacy_wavefunction.html b/html/api/psi4.core.legacy_wavefunction.html index 0f996caaaed..a0e2b4692e5 100644 --- a/html/api/psi4.core.legacy_wavefunction.html +++ b/html/api/psi4.core.legacy_wavefunction.html @@ -102,7 +102,7 @@

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    legacy_wavefunctionΒΆ

    -psi4.core.legacy_wavefunction() → psi::WavefunctionΒΆ
    +psi4.core.legacy_wavefunction() → psi4.core.WavefunctionΒΆ

    Returns the current legacy_wavefunction object from the most recent computation.

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     diff --git a/html/api/psi4.core.mcscf.html b/html/api/psi4.core.mcscf.html index 77e41ab2b00..a166ef68f0e 100644 --- a/html/api/psi4.core.mcscf.html +++ b/html/api/psi4.core.mcscf.html @@ -102,7 +102,7 @@

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    mcscfΒΆ

    -psi4.core.mcscf(arg0: psi::Wavefunction) → psi::WavefunctionΒΆ
    +psi4.core.mcscf(arg0: psi4.core.Wavefunction) → psi4.core.WavefunctionΒΆ

    Runs the MCSCF code, (N.B. restricted to certain active spaces).

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     diff --git a/html/api/psi4.core.mrcc_generate_input.html b/html/api/psi4.core.mrcc_generate_input.html index 7d5e4d655e7..57a3443b0e5 100644 --- a/html/api/psi4.core.mrcc_generate_input.html +++ b/html/api/psi4.core.mrcc_generate_input.html @@ -102,7 +102,7 @@

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    mrcc_generate_inputΒΆ

    -psi4.core.mrcc_generate_input(arg0: psi::Wavefunction, arg1: dict) → psi4.core.PsiReturnTypeΒΆ
    +psi4.core.mrcc_generate_input(arg0: psi4.core.Wavefunction, arg1: dict) → psi4.core.PsiReturnTypeΒΆ

    Generates an input for Kallay’s MRCC code.

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     diff --git a/html/api/psi4.core.mrcc_load_densities.html b/html/api/psi4.core.mrcc_load_densities.html index b50d04dd988..c7448711a80 100644 --- a/html/api/psi4.core.mrcc_load_densities.html +++ b/html/api/psi4.core.mrcc_load_densities.html @@ -102,7 +102,7 @@

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    mrcc_load_densitiesΒΆ

    -psi4.core.mrcc_load_densities(arg0: psi::Wavefunction, arg1: dict) → psi4.core.PsiReturnTypeΒΆ
    +psi4.core.mrcc_load_densities(arg0: psi4.core.Wavefunction, arg1: dict) → psi4.core.PsiReturnTypeΒΆ

    Reads in the density matrices from Kallay’s MRCC code.

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     diff --git a/html/api/psi4.core.occ.html b/html/api/psi4.core.occ.html index e565a688d33..4a7ac7c910f 100644 --- a/html/api/psi4.core.occ.html +++ b/html/api/psi4.core.occ.html @@ -102,7 +102,7 @@

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    occΒΆ

    -psi4.core.occ(arg0: psi::Wavefunction) → psi::WavefunctionΒΆ
    +psi4.core.occ(arg0: psi4.core.Wavefunction) → psi4.core.WavefunctionΒΆ

    Runs the orbital optimized CC codes.

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     diff --git a/html/api/psi4.core.opt_clean.html b/html/api/psi4.core.opt_clean.html index 6584b6f97c1..b7d8ac5109c 100644 --- a/html/api/psi4.core.opt_clean.html +++ b/html/api/psi4.core.opt_clean.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.options_to_python.html b/html/api/psi4.core.options_to_python.html index f2afc0be3b3..4f62366e5b5 100644 --- a/html/api/psi4.core.options_to_python.html +++ b/html/api/psi4.core.options_to_python.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.optking.html b/html/api/psi4.core.optking.html index 95ff7748610..41658cf8155 100644 --- a/html/api/psi4.core.optking.html +++ b/html/api/psi4.core.optking.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.outfile_name.html b/html/api/psi4.core.outfile_name.html index 23c9b285873..d2654f12369 100644 --- a/html/api/psi4.core.outfile_name.html +++ b/html/api/psi4.core.outfile_name.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.plugin.html b/html/api/psi4.core.plugin.html index 11ce2f5c91d..2714b9d2135 100644 --- a/html/api/psi4.core.plugin.html +++ b/html/api/psi4.core.plugin.html @@ -102,7 +102,7 @@

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    pluginΒΆ

    -psi4.core.plugin(arg0: str, arg1: psi::Wavefunction) → psi::WavefunctionΒΆ
    +psi4.core.plugin(arg0: str, arg1: psi4.core.Wavefunction) → psi4.core.WavefunctionΒΆ

    Call the plugin of name arg0. Returns the plugin code result.

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     diff --git a/html/api/psi4.core.plugin_close.html b/html/api/psi4.core.plugin_close.html index 79949489ea3..776394fc921 100644 --- a/html/api/psi4.core.plugin_close.html +++ b/html/api/psi4.core.plugin_close.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.plugin_close_all.html b/html/api/psi4.core.plugin_close_all.html index 7d3401526fb..f40c185ee06 100644 --- a/html/api/psi4.core.plugin_close_all.html +++ b/html/api/psi4.core.plugin_close_all.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.plugin_load.html b/html/api/psi4.core.plugin_load.html index 1bb586e1200..43bfdcbaa29 100644 --- a/html/api/psi4.core.plugin_load.html +++ b/html/api/psi4.core.plugin_load.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.prepare_options_for_module.html b/html/api/psi4.core.prepare_options_for_module.html index 438fd452751..b111e6e5d14 100644 --- a/html/api/psi4.core.prepare_options_for_module.html +++ b/html/api/psi4.core.prepare_options_for_module.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.print_global_options.html b/html/api/psi4.core.print_global_options.html index 62b42d6aebd..4b7d92f3422 100644 --- a/html/api/psi4.core.print_global_options.html +++ b/html/api/psi4.core.print_global_options.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.print_options.html b/html/api/psi4.core.print_options.html index 9d817361c9a..60d6fa265c7 100644 --- a/html/api/psi4.core.print_options.html +++ b/html/api/psi4.core.print_options.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.print_out.html b/html/api/psi4.core.print_out.html index e9b21613eae..4a0d799a482 100644 --- a/html/api/psi4.core.print_out.html +++ b/html/api/psi4.core.print_out.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.print_variables.html b/html/api/psi4.core.print_variables.html index 24df97f496e..c8fed32bb8e 100644 --- a/html/api/psi4.core.print_variables.html +++ b/html/api/psi4.core.print_variables.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.psi_top_srcdir.html b/html/api/psi4.core.psi_top_srcdir.html index 157ff0a98bc..b3b339d3c52 100644 --- a/html/api/psi4.core.psi_top_srcdir.html +++ b/html/api/psi4.core.psi_top_srcdir.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.psimrcc.html b/html/api/psi4.core.psimrcc.html index e7f7bc54873..802a81e1d0d 100644 --- a/html/api/psi4.core.psimrcc.html +++ b/html/api/psi4.core.psimrcc.html @@ -102,7 +102,7 @@

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    psimrccΒΆ

    -psi4.core.psimrcc(arg0: psi::Wavefunction) → psi::WavefunctionΒΆ
    +psi4.core.psimrcc(arg0: psi4.core.Wavefunction) → psi4.core.WavefunctionΒΆ

    Runs the multireference coupled cluster code.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.psio_entry.html b/html/api/psi4.core.psio_entry.html new file mode 100644 index 00000000000..e0009458e45 --- /dev/null +++ b/html/api/psi4.core.psio_entry.html @@ -0,0 +1,249 @@ + + + + + + + + + + + + + + + psio_entry + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
    + + +
    + + +
    +
    +
    +
    + +
    +

    psio_entryΒΆ

    +
    +
    +class psi4.core.psio_entryΒΆ
    +

    Bases: pybind11_builtins.pybind11_object

    +

    docstring

    +
    + +
    + + +
    +
    +
    +
    + + + +
    + + + +
    + +
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    +
    + + +
    + + + + + \ No newline at end of file diff --git a/html/api/psi4.core.reopen_outfile.html b/html/api/psi4.core.reopen_outfile.html index 97f0272196a..d1f74c39739 100644 --- a/html/api/psi4.core.reopen_outfile.html +++ b/html/api/psi4.core.reopen_outfile.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.revoke_global_option_changed.html b/html/api/psi4.core.revoke_global_option_changed.html index 67b7416c148..35c93112b3f 100644 --- a/html/api/psi4.core.revoke_global_option_changed.html +++ b/html/api/psi4.core.revoke_global_option_changed.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.revoke_local_option_changed.html b/html/api/psi4.core.revoke_local_option_changed.html index 8903030932f..998dac57574 100644 --- a/html/api/psi4.core.revoke_local_option_changed.html +++ b/html/api/psi4.core.revoke_local_option_changed.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.run_gdma.html b/html/api/psi4.core.run_gdma.html index 6f00ac0cddd..7af96761c38 100644 --- a/html/api/psi4.core.run_gdma.html +++ b/html/api/psi4.core.run_gdma.html @@ -102,7 +102,7 @@

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    run_gdmaΒΆ

    -psi4.core.run_gdma(arg0: psi::Wavefunction, arg1: str) → floatΒΆ
    +psi4.core.run_gdma(arg0: psi4.core.Wavefunction, arg1: str) → floatΒΆ

    Runs the GDMA code.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.sapt.html b/html/api/psi4.core.sapt.html index 61b51a83a0e..b16e0e9b26b 100644 --- a/html/api/psi4.core.sapt.html +++ b/html/api/psi4.core.sapt.html @@ -102,7 +102,7 @@

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    saptΒΆ

    -psi4.core.sapt(arg0: psi::Wavefunction, arg1: psi::Wavefunction, arg2: psi::Wavefunction) → floatΒΆ
    +psi4.core.sapt(arg0: psi4.core.Wavefunction, arg1: psi4.core.Wavefunction, arg2: psi4.core.Wavefunction) → floatΒΆ

    Runs the symmetry adapted perturbation theory code.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.scalar_variable.html b/html/api/psi4.core.scalar_variable.html index f030bfbf180..cdcf508939b 100644 --- a/html/api/psi4.core.scalar_variable.html +++ b/html/api/psi4.core.scalar_variable.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.scalar_variables.html b/html/api/psi4.core.scalar_variables.html index 5692a49e091..ffa0e237f66 100644 --- a/html/api/psi4.core.scalar_variables.html +++ b/html/api/psi4.core.scalar_variables.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.scatter.html b/html/api/psi4.core.scatter.html index aa97045130e..d3de714f00d 100644 --- a/html/api/psi4.core.scatter.html +++ b/html/api/psi4.core.scatter.html @@ -102,7 +102,7 @@

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    scatterΒΆ

    -psi4.core.scatter(arg0: psi::Molecule, arg1: float, arg2: list, arg3: list, arg4: list) → NoneΒΆ
    +psi4.core.scatter(arg0: psi4.core.Molecule, arg1: float, arg2: list, arg3: list, arg4: list) → NoneΒΆ

    New Scatter function.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.scfgrad.html b/html/api/psi4.core.scfgrad.html index f9635e40a1e..8c94fe2c951 100644 --- a/html/api/psi4.core.scfgrad.html +++ b/html/api/psi4.core.scfgrad.html @@ -102,7 +102,7 @@

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    scfgradΒΆ

    -psi4.core.scfgrad(arg0: psi::Wavefunction) → psi::MatrixΒΆ
    +psi4.core.scfgrad(arg0: psi4.core.Wavefunction) → psi4.core.MatrixΒΆ

    Run scfgrad, which is a specialized DF-SCF gradient program.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.scfhess.html b/html/api/psi4.core.scfhess.html index 75679ade731..75c4d49bae0 100644 --- a/html/api/psi4.core.scfhess.html +++ b/html/api/psi4.core.scfhess.html @@ -102,7 +102,7 @@

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    scfhessΒΆ

    -psi4.core.scfhess(arg0: psi::Wavefunction) → psi::MatrixΒΆ
    +psi4.core.scfhess(arg0: psi4.core.Wavefunction) → psi4.core.MatrixΒΆ

    Run scfhess, which is a specialized DF-SCF hessian program.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.set_active_molecule.html b/html/api/psi4.core.set_active_molecule.html index 0240f15fe93..08d16802088 100644 --- a/html/api/psi4.core.set_active_molecule.html +++ b/html/api/psi4.core.set_active_molecule.html @@ -102,7 +102,7 @@

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    set_active_moleculeΒΆ

    -psi4.core.set_active_molecule(arg0: psi::Molecule) → NoneΒΆ
    +psi4.core.set_active_molecule(arg0: psi4.core.Molecule) → NoneΒΆ

    Activates a previously defined (in the input) molecule, by name.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.set_array_variable.html b/html/api/psi4.core.set_array_variable.html index bebef2c8271..191ed057118 100644 --- a/html/api/psi4.core.set_array_variable.html +++ b/html/api/psi4.core.set_array_variable.html @@ -102,7 +102,7 @@

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    set_array_variableΒΆ

    -psi4.core.set_array_variable(arg0: str, arg1: psi::Matrix) → NoneΒΆ
    +psi4.core.set_array_variable(arg0: str, arg1: psi4.core.Matrix) → NoneΒΆ

    Sets the requested (case-insensitive) Matrix QC variable.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.set_datadir.html b/html/api/psi4.core.set_datadir.html index 98a3543663a..7d89b80064b 100644 --- a/html/api/psi4.core.set_datadir.html +++ b/html/api/psi4.core.set_datadir.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.set_global_option.html b/html/api/psi4.core.set_global_option.html index 5667119a921..e8120ea619f 100644 --- a/html/api/psi4.core.set_global_option.html +++ b/html/api/psi4.core.set_global_option.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.set_global_option_python.html b/html/api/psi4.core.set_global_option_python.html index 1b542062e94..23dab34a549 100644 --- a/html/api/psi4.core.set_global_option_python.html +++ b/html/api/psi4.core.set_global_option_python.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.set_gradient.html b/html/api/psi4.core.set_gradient.html index 7ac2cf5328d..b16dd860443 100644 --- a/html/api/psi4.core.set_gradient.html +++ b/html/api/psi4.core.set_gradient.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.set_legacy_gradient.html b/html/api/psi4.core.set_legacy_gradient.html index 4b76c1c7af2..13db7805b3c 100644 --- a/html/api/psi4.core.set_legacy_gradient.html +++ b/html/api/psi4.core.set_legacy_gradient.html @@ -102,7 +102,7 @@

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    set_legacy_gradientΒΆ

    -psi4.core.set_legacy_gradient(arg0: psi::Matrix) → NoneΒΆ
    +psi4.core.set_legacy_gradient(arg0: psi4.core.Matrix) → NoneΒΆ

    Assigns the global gradient to the values in the (nat, 3) Matrix argument. FOR INTERNAL OPTKING USE ONLY.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.set_legacy_molecule.html b/html/api/psi4.core.set_legacy_molecule.html index 0dc87f9363a..b02572f17a7 100644 --- a/html/api/psi4.core.set_legacy_molecule.html +++ b/html/api/psi4.core.set_legacy_molecule.html @@ -102,7 +102,7 @@

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    set_legacy_moleculeΒΆ

    -psi4.core.set_legacy_molecule(arg0: psi::Molecule) → NoneΒΆ
    +psi4.core.set_legacy_molecule(arg0: psi4.core.Molecule) → NoneΒΆ

    Activates a previously defined (in the input) molecule, by name.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.set_legacy_wavefunction.html b/html/api/psi4.core.set_legacy_wavefunction.html index 67b9ab79608..8c8d3180fbb 100644 --- a/html/api/psi4.core.set_legacy_wavefunction.html +++ b/html/api/psi4.core.set_legacy_wavefunction.html @@ -102,7 +102,7 @@

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    set_legacy_wavefunctionΒΆ

    -psi4.core.set_legacy_wavefunction(arg0: psi::Wavefunction) → NoneΒΆ
    +psi4.core.set_legacy_wavefunction(arg0: psi4.core.Wavefunction) → NoneΒΆ

    Returns the current legacy_wavefunction object from the most recent computation.

    @@ -226,7 +226,7 @@

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     diff --git a/html/api/psi4.core.set_local_option.html b/html/api/psi4.core.set_local_option.html index 8a26723b36a..41d2517bffc 100644 --- a/html/api/psi4.core.set_local_option.html +++ b/html/api/psi4.core.set_local_option.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.set_local_option_python.html b/html/api/psi4.core.set_local_option_python.html index 6e38dd778de..d60be652093 100644 --- a/html/api/psi4.core.set_local_option_python.html +++ b/html/api/psi4.core.set_local_option_python.html @@ -102,7 +102,7 @@

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     diff --git a/html/api/psi4.core.set_memory_bytes.html b/html/api/psi4.core.set_memory_bytes.html index 81364586ec6..f72861b006d 100644 --- a/html/api/psi4.core.set_memory_bytes.html +++ b/html/api/psi4.core.set_memory_bytes.html @@ -102,7 +102,7 @@

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    HTBHΒΆ

    Database (Truhlar) of hydrogen-transfer barrier height reactions.
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    Reference energies from Zhao et al. JPCA, 109 2012-2018 (2005) doi: 10.1021/jp045141s [in supporting information].
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    Navigation

    input. Should needed elements be missing from the best auxiliary basis or should the orbital basis be unknown to PSI4, -the auxiliary basis will fall back on     def2 quad-zeta fitting bases. +the auxiliary basis will fall back on def2 quad-zeta fitting bases. Note that if BASIS is known to be larger than quad-zeta, PSI4 will not attempt to fall back on the def2 fitting bases.

    The same basis β€œblock” syntax can be @@ -528,7 +528,7 @@

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  • PSI4 @@ -542,7 +542,7 @@

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     diff --git a/html/basissets_byelement.html b/html/basissets_byelement.html index eacf3d5c6aa..67cf0100891 100644 --- a/html/basissets_byelement.html +++ b/html/basissets_byelement.html @@ -102,7 +102,7 @@

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     diff --git a/html/basissets_byfamily.html b/html/basissets_byfamily.html index 0e4d836cba2..4ff226a4381 100644 --- a/html/basissets_byfamily.html +++ b/html/basissets_byfamily.html @@ -102,7 +102,7 @@

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    • - + - + - + @@ -2238,7 +2238,7 @@

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     diff --git a/html/basissets_tables.html b/html/basissets_tables.html index 50cfbb56ada..1b32b912efb 100644 --- a/html/basissets_tables.html +++ b/html/basissets_tables.html @@ -102,7 +102,7 @@

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    such as encountered in SCF theory and the electrostatics/exchange terms of SAPT. RI sets are appropriate for fitting \((ov|\)-type products, such as encountered in MP2 and most SAPT terms. Citations for basis sets can be found in their -definition files at     psi4/share/basis in the source. For basis set availability by +definition files at psi4/psi4/share/psi4/basis in the source. For basis set availability by element and the default value for keyword PUREAM, consult Appendix Basis Sets by Element.

    @@ -1205,7 +1205,7 @@

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     diff --git a/html/bibliography.html b/html/bibliography.html index d8c57c83ece..482a0d3c446 100644 --- a/html/bibliography.html +++ b/html/bibliography.html @@ -102,7 +102,7 @@

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    Integrated Platform of Small Molecules and Biological Activities, Chapter 12 in Annual Reports in Computational Chemistry, Volume 4 (American Chemical Society: Washington, DC, 2008). -See     pubchem.ncbi.nlm.nih.gov.

    +See https://pubchem.ncbi.nlm.nih.gov/.

    Sherrill:1999:CI

    C. D. Sherrill and H. F. Schaefer, @@ -712,7 +712,7 @@

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     diff --git a/html/brianqc.html b/html/brianqc.html index cea153bf65f..c6048d78a62 100644 --- a/html/brianqc.html +++ b/html/brianqc.html @@ -102,7 +102,7 @@

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     diff --git a/html/build_faq.html b/html/build_faq.html index 41b12b3966c..116af163daf 100644 --- a/html/build_faq.html +++ b/html/build_faq.html @@ -102,7 +102,7 @@

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     diff --git a/html/build_obtaining.html b/html/build_obtaining.html index dbca313aa1d..a86a2f46946 100644 --- a/html/build_obtaining.html +++ b/html/build_obtaining.html @@ -102,7 +102,7 @@

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    Obtaining PSI4ΒΆ

    How to obtain Psi4: start with find-the-code quiz, end in {top-level-psi4-dir}ΒΆ

    -

    A better decision tree is available at psicode.org/installs/latest, +

    A better decision tree is available at psicode.org/installs/latest, though the below remains valid.

    Take a quiz to find the best version of the codebase for your needs, be it binary, tarball, or version-controlled repository. Or, @@ -139,7 +139,7 @@

    Obtaining

    Find-the-code QuizΒΆ

    -

    A better decision tree is available at psicode.org/installs/latest, +

    A better decision tree is available at psicode.org/installs/latest, though the below remains valid.

    The following are also required for PSI4, but if not detected, the @@ -264,14 +264,14 @@

    Navigation

    Additionally, there are runtime-only dependencies:

    • STO-3G

    sto-3g

    def2-universal-jkfit

    def2-svp-rifit

    def2-svp-ri

    β€”

    STO-6G

    sto-6g

    def2-universal-jkfit

    def2-svp-rifit

    def2-svp-ri

    β€”

    3-21G

    3-21g

    def2-universal-jkfit

    def2-svp-rifit

    def2-svp-ri

    β€”

    6-31G

    json/schema-1-throws

    json/schema-1-throws

    test QC_JSON Schema noncontiguous mol

    json/schema-1-orient

    json/schema-1-orient

    test QC_JSON Schema mol orientation

    json/schema-1-properties

    json/schema-1-properties

    test QC_JSON Schema for properties

    json/schema-1-gradient

    json/schema-1-gradient

    test QC_JSON Schema for gradient

    json/schema-1-energy

    json/schema-1-energy

    test QC_JSON Schema for energy

    json/schema-1-ghost

    json/schema-1-ghost

    test QC_JSON Schema with ghost atoms

    psi4numpy/cphf

    psi4numpy/cphf

    Tests out the CG solver with CPHF Polarizabilities

    psi4numpy/rhf-hessian

    psi4numpy/rhf-hessian

    RHF Hessian code

    psi4numpy/dfmp2

    psi4numpy/dfmp2

    A simple Psi 4 input script to compute MP2 from a RHF reference

    psi4numpy/rhf

    psi4numpy/rhf

    A simple Psi 4 input script to compute a SCF reference using Psi4’s libJK

    psi4numpy/fci

    psi4numpy/fci

    coded full CI vs. detci

    psi4numpy/rhf-gradient

    psi4numpy/rhf-gradient

    rhf gradient code

    python/mints9

    python/mints9

    A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms.

    python/curve

    python/curve

    PsiAPI scanning a potential energy curve

    python/cc54

    python/cc54

    CCSD dipole with user-specified basis set

    python/mints13

    python/mints13

    test fragment decomposition + to/from_dict

    python/energy

    python/energy

    PsiAPI energy example

    python/mints2

    python/mints2

    A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets.

    python/mints14

    python/mints14

    Check for correctness of ESP values. The ESP values are calculated using one or four threads The one thread values are checked against the four thread values. The one thread values are also checked against the reference values (1 thread values computed, when generating this test). Caution: The reference values are not obtained using an actual physical reference, but rather generated by Psi4 at one point in time.

    python/cc-amps

    python/cc-amps

    API access to CCSD amplitudes

    python/pubchem

    python/pubchem

    PsiAPI pubchem access

    python/3-index-transforms

    python/3-index-transforms

    examine JK packing forms

    STO-3G

    sto-3g

    def2-universal-jkfit

    def2-svp-rifit

    def2-svp-ri

    β€”

    STO-6G

    sto-6g

    def2-universal-jkfit

    def2-svp-rifit

    def2-svp-ri

    β€”

    3-21G

    3-21g

    def2-universal-jkfit

    def2-svp-rifit

    def2-svp-ri

    β€”

    6-31G
    @@ -502,7 +502,7 @@

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     diff --git a/html/gau2grid.html b/html/gau2grid.html index 9264d222a46..f2cc2d7f7ac 100644 --- a/html/gau2grid.html +++ b/html/gau2grid.html @@ -102,7 +102,7 @@

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     diff --git a/html/gcp.html b/html/gcp.html index e521ec13728..f30e34acc8a 100644 --- a/html/gcp.html +++ b/html/gcp.html @@ -102,7 +102,7 @@

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     diff --git a/html/gdma.html b/html/gdma.html index 1a53e83a113..efd7c4bc7ce 100644 --- a/html/gdma.html +++ b/html/gdma.html @@ -102,7 +102,7 @@

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     diff --git a/html/genindex.html b/html/genindex.html index 1d194bca30c..e5fb3b38760 100644 --- a/html/genindex.html +++ b/html/genindex.html @@ -91,7 +91,7 @@

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  • PSI4 @@ -903,6 +903,8 @@

    B

  • psi4.core.NablaInt attribute
  • psi4.core.OneBodyAOInt attribute +
    • +
  • psi4.core.OneBodySOInt attribute
  • psi4.core.OverlapInt attribute
    • @@ -964,6 +966,8 @@

    B

  • psi4.core.NablaInt attribute
  • psi4.core.OneBodyAOInt attribute +
    • +
  • psi4.core.OneBodySOInt attribute
  • psi4.core.OverlapInt attribute
    • @@ -992,6 +996,8 @@

    B

  • psi4.core.NablaInt attribute
  • psi4.core.OneBodyAOInt attribute +
    • +
  • psi4.core.OneBodySOInt attribute
  • psi4.core.OverlapInt attribute
    • @@ -7611,6 +7617,8 @@

    O

  • one_electron_integrals() psi4.core.MintsHelper method
  • OneBodyAOInt class in psi4.core +
    • +
  • OneBodySOInt class in psi4.core
  • onel_Hx() psi4.core.CUHF method @@ -7654,10 +7662,10 @@

    O

  • (DFMP2)
    • -
  • open() psi4.core.IO method -
    •  - + - + @@ -732,7 +732,7 @@

    Classes

     - + @@ -741,10 +741,10 @@

    Classes

     - + - + @@ -827,112 +827,118 @@

    Classes

     - + + + + - + - + - + - + - + - + - + - - + + - + - + - - + + - + - + - + - + - + - + - + - + - - + + - + - + - + - + - + - + - + - + - + - + - + - + - + - + - + + + + @@ -940,118 +946,120 @@

    Classes

    Class Inheritance DiagramΒΆ

    -
    Inheritance diagram of psi4.core.AOShellCombinationsIterator, psi4.core.AngularMomentumInt, psi4.core.BSVec, psi4.core.BasisExtents, psi4.core.BasisFunctions, psi4.core.BasisSet, psi4.core.BlockOPoints, psi4.core.BoysLocalizer, psi4.core.CCWavefunction, psi4.core.CIVector, psi4.core.CIWavefunction, psi4.core.CUHF, psi4.core.CdSalc, psi4.core.CdSalcList, psi4.core.CharacterTable, psi4.core.CorrelationFactor, psi4.core.CorrelationTable, psi4.core.CubeProperties, psi4.core.DFEP2Wavefunction, psi4.core.DFHelper, psi4.core.DFSOMCSCF, psi4.core.DFTGrid, psi4.core.DFTensor, psi4.core.DIISManager, psi4.core.Deriv, psi4.core.DerivCalcType, psi4.core.DiagonalizeOrder, psi4.core.Dimension, psi4.core.DipoleInt, psi4.core.DiskSOMCSCF, psi4.core.Dispersion, psi4.core.ERI, psi4.core.ERISieve, psi4.core.ESPPropCalc, psi4.core.ElectricFieldInt, psi4.core.ElectrostaticInt, psi4.core.ExternalPotential, psi4.core.FCHKWriter, psi4.core.FDDS_Dispersion, psi4.core.FISAPT, psi4.core.FittedSlaterCorrelationFactor, psi4.core.FittingMetric, psi4.core.FragmentType, psi4.core.Functional, psi4.core.GaussianShell, psi4.core.GaussianType, psi4.core.GeometryUnits, psi4.core.HF, psi4.core.IO, psi4.core.IOManager, psi4.core.IntVector, psi4.core.IntegralFactory, psi4.core.IntegralTransform, psi4.core.IrreducibleRepresentation, psi4.core.JK, psi4.core.KineticInt, psi4.core.LaplaceDenominator, psi4.core.LibXCFunctional, psi4.core.Localizer, psi4.core.MOSpace, psi4.core.MOWriter, psi4.core.Matrix, psi4.core.MatrixFactory, psi4.core.MemDFJK, psi4.core.MintsHelper, psi4.core.MoldenWriter, psi4.core.MolecularGrid, psi4.core.Molecule, psi4.core.MultipoleInt, psi4.core.MultipoleSymmetry, psi4.core.NBOWriter, psi4.core.NablaInt, psi4.core.OEProp, psi4.core.OneBodyAOInt, psi4.core.Options, psi4.core.OrbitalSpace, psi4.core.OverlapInt, psi4.core.PMLocalizer, psi4.core.PetiteList, psi4.core.PointFunctions, psi4.core.PointGroup, psi4.core.PotentialInt, psi4.core.PrimitiveType, psi4.core.Prop, psi4.core.PseudospectralInt, psi4.core.PsiReturnType, psi4.core.QuadrupoleInt, psi4.core.RHF, psi4.core.RKSFunctions, psi4.core.ROHF, psi4.core.SADGuess, psi4.core.SOBasisSet, psi4.core.SOMCSCF, psi4.core.SalcComponent, psi4.core.SaveType, psi4.core.ShellInfo, psi4.core.Slice, psi4.core.SuperFunctional, psi4.core.SymmetryOperation, psi4.core.TaskListComputer, psi4.core.ThreeCenterOverlapInt, psi4.core.TracelessQuadrupoleInt, psi4.core.TwoBodyAOInt, psi4.core.TwoElectronInt, psi4.core.UHF, psi4.core.UKSFunctions, psi4.core.VBase, psi4.core.Vector, psi4.core.Vector3, psi4.core.Wavefunction
    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +
    Inheritance diagram of psi4.core.AOShellCombinationsIterator, psi4.core.AngularMomentumInt, psi4.core.BSVec, psi4.core.BasisExtents, psi4.core.BasisFunctions, psi4.core.BasisSet, psi4.core.BlockOPoints, psi4.core.BoysLocalizer, psi4.core.CCWavefunction, psi4.core.CIVector, psi4.core.CIWavefunction, psi4.core.CUHF, psi4.core.CdSalc, psi4.core.CdSalcList, psi4.core.CharacterTable, psi4.core.CorrelationFactor, psi4.core.CorrelationTable, psi4.core.CubeProperties, psi4.core.DFEP2Wavefunction, psi4.core.DFHelper, psi4.core.DFSOMCSCF, psi4.core.DFTGrid, psi4.core.DFTensor, psi4.core.DIISManager, psi4.core.Deriv, psi4.core.DerivCalcType, psi4.core.DiagonalizeOrder, psi4.core.Dimension, psi4.core.DipoleInt, psi4.core.DiskSOMCSCF, psi4.core.Dispersion, psi4.core.ERI, psi4.core.ERISieve, psi4.core.ESPPropCalc, psi4.core.ElectricFieldInt, psi4.core.ElectrostaticInt, psi4.core.ExternalPotential, psi4.core.FCHKWriter, psi4.core.FDDS_Dispersion, psi4.core.FISAPT, psi4.core.FittedSlaterCorrelationFactor, psi4.core.FittingMetric, psi4.core.FragmentType, psi4.core.Functional, psi4.core.GaussianShell, psi4.core.GaussianType, psi4.core.GeometryUnits, psi4.core.HF, psi4.core.IO, psi4.core.IOManager, psi4.core.IntVector, psi4.core.IntegralFactory, psi4.core.IntegralTransform, psi4.core.IrreducibleRepresentation, psi4.core.JK, psi4.core.KineticInt, psi4.core.LaplaceDenominator, psi4.core.LibXCFunctional, psi4.core.Localizer, psi4.core.MOSpace, psi4.core.MOWriter, psi4.core.Matrix, psi4.core.MatrixFactory, psi4.core.MemDFJK, psi4.core.MintsHelper, psi4.core.MoldenWriter, psi4.core.MolecularGrid, psi4.core.Molecule, psi4.core.MultipoleInt, psi4.core.MultipoleSymmetry, psi4.core.NBOWriter, psi4.core.NablaInt, psi4.core.OEProp, psi4.core.OneBodyAOInt, psi4.core.OneBodySOInt, psi4.core.Options, psi4.core.OrbitalSpace, psi4.core.OverlapInt, psi4.core.PMLocalizer, psi4.core.PetiteList, psi4.core.PointFunctions, psi4.core.PointGroup, psi4.core.PotentialInt, psi4.core.PrimitiveType, psi4.core.Prop, psi4.core.PseudospectralInt, psi4.core.PsiReturnType, psi4.core.QuadrupoleInt, psi4.core.RHF, psi4.core.RKSFunctions, psi4.core.ROHF, psi4.core.SADGuess, psi4.core.SOBasisSet, psi4.core.SOMCSCF, psi4.core.SalcComponent, psi4.core.SaveType, psi4.core.ShellInfo, psi4.core.Slice, psi4.core.SuperFunctional, psi4.core.SymmetryOperation, psi4.core.TaskListComputer, psi4.core.ThreeCenterOverlapInt, psi4.core.TracelessQuadrupoleInt, psi4.core.TwoBodyAOInt, psi4.core.TwoElectronInt, psi4.core.UHF, psi4.core.UKSFunctions, psi4.core.VBase, psi4.core.Vector, psi4.core.Vector3, psi4.core.Wavefunction, psi4.core.psio_entry
    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
    @@ -1442,7 +1450,7 @@

    Navigation

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    Navigation

     diff --git a/html/psiapi.html b/html/psiapi.html index c24cb1e685d..27ed4fccf45 100644 --- a/html/psiapi.html +++ b/html/psiapi.html @@ -102,7 +102,7 @@

    Navigation

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  • PSI4 @@ -401,7 +401,7 @@

    I. Basic Input Structurepsi4.core.set_output_file() API, as a string:

    +

    Psi4 is now able to be controlled directly from Python. By default, Psi4 will print any output to the screen; this can be changed by giving a file name (with path if not in the current working directory) to the function psi4.core.set_output_file() API, as a string:

    [2]:
    @@ -411,7 +411,7 @@

    I. Basic Input Structurepsi4.core.be_quiet() API.

    +

    Additionally, output may be suppressed by instead setting psi4.core.be_quiet() API.

    • II. Running a Basic Hartree-Fock CalculationΒΆ

    @@ -452,7 +452,7 @@

    II. Running a Basic Hartree-Fock Calculation@DF-RHF Final Energy: -76.02663273486682 -

    By default, the energy should be converged to about \(1.0\times 10^{-6}\), so agreement is only expected for about the first 6 digits after the decimal. If the computation does not complete, there is probably a problem with the compilation or installation of the program (see the installation instructions in the main Psi4 manual section Compiling and Installing from Source).

    +

    By default, the energy should be converged to about \(1.0\times 10^{-6}\), so agreement is only expected for about the first 6 digits after the decimal. If the computation does not complete, there is probably a problem with the compilation or installation of the program (see the installation instructions in the main Psi4 manual section Compiling and Installing from Source).

    This very simple input is sufficient to run the requested information. Notice we didn’t tell the program some otherwise useful information like the charge of the molecule (0, it’s neutral), the spin multiplicity (1 for a closed-shell molecule with all electrons paired), or the reference wavefunction to use (restricted Hartree-Fock, or RHF, is usually appropriate for a closed-shell molecule). The program correctly guessed all of these options for us. We can change the default behavior through additional keywords.

    Let’s consider what we would do for an open-shell molecule, where not all the electrons are paired. For example, let’s run a computation on methylene (\(\text{CH}_2\)), whose ground electronic state has two unpaired electrons (triplet electronic state, or a spin multiplicity \(2S + 1 = 3\)). In this case, the default spin multiplicity (1) is not correct, so we need to tell the program the true value (3). Like many programs, Psi4 can get the charge and multiplicity as the first two @@ -736,7 +736,7 @@

    V. Potential Surface Scans and Counterpoise Correction Made EasyR values and the CP-corrected CCSD(T) energies, converted from atomic units (Hartree) to kcal mol\(^{-1}\) by multiplying by the automatically-defined conversion factor psi4.constants.hartree2kcalmol. Psi4 provides several built-in physical constants and conversion factors, as described in the Psi4 manual section Physical -Constants. The table can be printed either to the screen, by using standard Python ``print()` syntax <https://docs.python.org/3/whatsnew/3.0.html#print-is-a-function>`__, or to the designated output file output.dat using Psi4’s built-in function psi4.core.print_out() API (C style printing).

    +Constants. The table can be printed either to the screen, by using standard Python ``print()` syntax <https://docs.python.org/3/whatsnew/3.0.html#print-is-a-function>`__, or to the designated output file output.dat using Psi4’s built-in function psi4.core.print_out() API (C style printing).

    As we’ve seen so far, the combination of Psi4 and Python creates a unique, interactive approach to quantum chemistry. The next section will explore this synergistic relationship in greater detail, describing how even very complex tasks can be done very easily with Psi4.

    [ ]:
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diff --git a/html/psiapi.ipynb b/html/psiapi.ipynb
index ade1f38d519..77f1b1ff9a7 100644
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+++ b/html/psiapi.ipynb
@@ -62,7 +62,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Psi4 is now able to be controlled directly from Python.  By default, Psi4 will print any output to the screen; this can be changed by giving a file name (with path if not in the current working directory) to the function `psi4.core.set_output_file()` [API](http://psicode.org/psi4manual/master/psi4api.html#psi4.core.set_output_file \"Go to API\"), as a string:"
+    "Psi4 is now able to be controlled directly from Python.  By default, Psi4 will print any output to the screen; this can be changed by giving a file name (with path if not in the current working directory) to the function `psi4.core.set_output_file()` [API](https://psicode.org/psi4manual/master/api/psi4.core.set_output_file \"Go to API\"), as a string:"
    ]
   },
   {
@@ -80,7 +80,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Additionally, output may be suppressed by instead setting `psi4.core.be_quiet()` [API](http://psicode.org/psi4manual/master/psi4api.html#psi4.core.be_quiet \"Go to API\")."
+    "Additionally, output may be suppressed by instead setting `psi4.core.be_quiet()` [API](https://psicode.org/psi4manual/master/api/psi4.core.be_quiet \"Go to API\")."
    ]
   },
   {
@@ -141,7 +141,7 @@
     "@DF-RHF Final Energy:     -76.02663273486682\n",
     "~~~\n",
     "\n",
-    "By default, the energy should be converged to about $1.0\\times 10^{-6}$, so agreement is only expected for about the first 6 digits after the decimal.  If the computation does not complete, there is probably a problem with the compilation or installation of the program (see the installation instructions in the main Psi4 manual section [Compiling and Installing from Source](http://psicode.org/psi4manual/master/external.html#sec-installfile \"Go to Psi4 Manual\")).\n",
+    "By default, the energy should be converged to about $1.0\\times 10^{-6}$, so agreement is only expected for about the first 6 digits after the decimal.  If the computation does not complete, there is probably a problem with the compilation or installation of the program (see the installation instructions in the main Psi4 manual section [Compiling and Installing from Source](https://psicode.org/psi4manual/master/build_planning.html \"Go to Psi4 Manual\")).\n",
     "\n",
     "This very simple input is sufficient to run the requested information.  Notice we didn't tell the program some otherwise useful information like the charge of the molecule (0, it's neutral), the spin multiplicity (1 for a closed-shell molecule with all electrons paired), or the reference wavefunction to use (restricted Hartree-Fock, or RHF, is usually appropriate for a closed-shell molecule).  The program correctly guessed all of these options for us.  We can change the default behavior through additional keywords."
    ]
@@ -515,7 +515,7 @@
     "     2     -257.418674031273       -0.016265984132       -0.016265984132\n",
     "~~~\n",
     "\n",
-    "And that's it!  The only remaining part of the example is a little table of the different `R` values and the CP-corrected CCSD(T) energies, converted from atomic units (Hartree) to kcal mol$^{-1}$ by multiplying by the automatically-defined conversion factor `psi4.constants.hartree2kcalmol`. Psi4 provides several built-in physical constants and conversion factors, as described in the Psi4 manual section [Physical Constants](http://psicode.org/psi4manual/master/psithoninput.html#sec-physicalconstants \"Go to Manual\").  The table can be printed either to the screen, by using standard [Python `print()` syntax](https://docs.python.org/3/whatsnew/3.0.html#print-is-a-function \"Python Documentation\"), or to the designated output file `output.dat` using Psi4's built-in function ``psi4.core.print_out()`` [API](http://psicode.org/psi4manual/master/psi4api.html#psi4.core.print_out \"API Details\") (C style printing).  \n",
+    "And that's it!  The only remaining part of the example is a little table of the different `R` values and the CP-corrected CCSD(T) energies, converted from atomic units (Hartree) to kcal mol$^{-1}$ by multiplying by the automatically-defined conversion factor `psi4.constants.hartree2kcalmol`. Psi4 provides several built-in physical constants and conversion factors, as described in the Psi4 manual section [Physical Constants](http://psicode.org/psi4manual/master/psithoninput.html#sec-physicalconstants \"Go to Manual\").  The table can be printed either to the screen, by using standard [Python `print()` syntax](https://docs.python.org/3/whatsnew/3.0.html#print-is-a-function \"Python Documentation\"), or to the designated output file `output.dat` using Psi4's built-in function ``psi4.core.print_out()`` [API](https://psicode.org/psi4manual/master/api/psi4.core.print_out \"API Details\") (C style printing).  \n",
     "\n",
     "As we've seen so far, the combination of Psi4 and Python creates a unique, interactive approach to quantum chemistry.  The next section will explore this synergistic relationship in greater detail, describing how even very complex tasks can be done very easily with Psi4."
    ]
diff --git a/html/psimrcc.html b/html/psimrcc.html
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diff --git a/html/psithoninput.html b/html/psithoninput.html
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    • which would make the variable UGC available in all PSI4 input files. For convenience, the physical constants used within the PSI4 code (which -are obtained from NIST CODATA 2014 +are obtained from NIST CODATA 2014 are also automatically loaded as Psithon variables (before ~/.psi4rc is loaded, so that the user’s ~/.psi4rc values can override the builtins (in the input file, not in the C++ code).

    @@ -686,7 +686,7 @@

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     diff --git a/html/psithonmol.html b/html/psithonmol.html index 67bebdbd5e9..7f816fdce6e 100644 --- a/html/psithonmol.html +++ b/html/psithonmol.html @@ -102,7 +102,7 @@

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    Multiple Moleculesdfmp2_1 +basis functions but no electrons or nuclear charge. See dfmp2-1 and ghosts for a demonstration of both mechanisms for specifying ghost atoms.

    • @@ -368,7 +368,7 @@

    Multiple MoleculesPSI4 can be found at -psi4/psi4/include/psi4/masses.h. See freq-isotope for about +psi4/psi4/include/psi4/masses.h. See freq-isotope2 for about the only use to which isotopologues can presently be put in PSI4.

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     diff --git a/html/py-modindex.html b/html/py-modindex.html index 7e3b6c3929d..7b121a80db3 100644 --- a/html/py-modindex.html +++ b/html/py-modindex.html @@ -94,7 +94,7 @@

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     diff --git a/html/quickaddalias.html b/html/quickaddalias.html index f4d2934a8d2..c64a8e9a87b 100644 --- a/html/quickaddalias.html +++ b/html/quickaddalias.html @@ -102,7 +102,7 @@

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     diff --git a/html/quickadddatabase.html b/html/quickadddatabase.html index 20f9bb64f4d..b68a64a79af 100644 --- a/html/quickadddatabase.html +++ b/html/quickadddatabase.html @@ -102,7 +102,7 @@

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    • -

  • Run script psi4/share/scripts/ixyz2database.py

    +

  • Run script psi4/psi4/share/psi4/scripts/ixyz2database.py

    Move into the directory where all your xyz files are located. Run the -script, probably as $PSIDATADIR/scripts/ixyz2database.py. (If you -run it in place, there won’t be any path problems. It will ask a number of +script. It will ask a number of questions about your intended database and generate a python file named for your database. Uppercase is preferable for database names (according to Sherrill lab convention). Note your choice for the route @@ -180,7 +179,7 @@

    Navigation

    According to your responses in to questions in the ixyz2database.py script, several bullets will be printed of edits you necessarily or optionally -should make. Copy your new database into psi4/share/databases. +should make. Copy your new database into psi4/psi4/share/psi4/databases. Alternately, append the directory containing your new database into PSIPATH.

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     diff --git a/html/relativistic.html b/html/relativistic.html index 5d5a68fee39..9cedac5e5db 100644 --- a/html/relativistic.html +++ b/html/relativistic.html @@ -102,7 +102,7 @@

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     diff --git a/html/sapt.html b/html/sapt.html index 4e524608cad..a62deae396b 100644 --- a/html/sapt.html +++ b/html/sapt.html @@ -102,7 +102,7 @@

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     diff --git a/html/search.html b/html/search.html index 6e370591ee7..fd660f1cbc7 100644 --- a/html/search.html +++ b/html/search.html @@ -97,7 +97,7 @@

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     diff --git a/html/searchindex.js b/html/searchindex.js index a70f308c050..fdd1255d422 100644 --- a/html/searchindex.js +++ b/html/searchindex.js @@ -1 +1 @@ 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41,443,448,449,452,453,456,458,464,465,470,472,475,481,485,487,489,491,493,495,496,499,509,510,514,516,517,521,531,534,551,552,553,557,559,560,580,581,594,597,603,608,612,613,627,630,633,634,635,637,643,646,647,649,650,652,653,654,661,668,674,675,676,681,709,710,712,716,717,721,732,733,734,738,741,745,747,748,749,753,755,758,763,767,768,769,777,782,784,785,790,795,805,806,807,809,810,811,812,813,818,821,828,829,831,832,833,834,855,856,859,861,863,865,866,867,868,871,880,886,887,888,891,898,900,902,908,912,913,916,917,918,920,921,926,932,934,936,938,939,941,942,944,946,947,948,949,957,958,959,960,962,963,976,978,981,986,988,990,991,993,995,1000,1004,1005,1006,1007,1008,1009,1010,1011,1012,1013,1022,1037,1040,1053,1059,1060,1065,1078,1079,1080,1082,1086,1089,1090,1093,1104,1105,1106,1107,1108,1109,1110,1111,1112,1113,1114,1115,1116,1118,1119,1120,1121,1122,1123,1124,1126,1127,1130,1131,1133,1134,1135,1136,1151,1159,1160,1161,1162,1165,1166,1167,1168,1169,1171,1177,1179,1185,1186,1187,1189,1197,1203,1206,1208,1212,1213,1218,1221,1222,1231,1234,1238,1239,1251,1260,1261,1262,1270,1271,1275,1278,1282,1283,1287,1289,1301,1303,1304,1308,1310,1311,1312,1315,1316,1317,1318,1319,1325,1327,1328,1329,1331,1332,1333,1338,1344,1345,1346,1347,1348,1356,1357,1358,1361,1362,1363,1364,1365,1377,1380,1398,1428,1433,1436,1440,1441,1444,1445,1447,1451,1452,1459,1464,1465,1467,1472,1474,1475,1476,1478,1488,1492,1494,1495,1498,1502,1510,1516,1556,1588,1594,1595,1598,1601,1604,1606,1615,1618,1620,1621,1634,1640,1643,1644,1645,1647,1649,1650,1651,1652,1686,1690],"break":[781,1116,1136,1451,1556,1606,1608,1619,1630,1647,1666,1677,1686,1687],"byte":[195,244,253,334,575,1113,1556,1670,1677,1681],"case":[0,11,13,14,25,81,84,105,125,127,142,147,149,172,173,204,208,237,243,257,282,283,288,289,334,336,541,556,564,581,596,610,614,615,619,620,636,650,652,694,696,779,1041,1077,1113,1115,1116,1126,1129,1134,1135,1136,1140,1142,1146,1302,1338,1542,1556,1567,1577,1583,1591,1592,1594,1595,1599,1600,1602,1604,1605,1606,1607,1608,1614,1617,1620,1621,1626,1634,1640,1643,1644,1645,1647,1648,1650,1651,1653,1658,1659,1663,1664,1666,1673,1677,1678,1681,1682,1683,1684,1686,1687,1690,1691,1693],"catch":[86,1635,1659,1670],"char":[1621,1635,1637,1659],"class":[3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,25,26,27,28,29,38,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,270,276,278,281,297,319,320,828,1116,1544,1556,1567,1595,1604,1606,1607,1608,1616,1617,1646,1650,1668,1672,1673,1681,1682,1687,1691],"const":1666,"default":[0,1,2,61,62,86,87,92,99,100,101,105,197,270,289,293,294,302,305,306,307,309,322,323,329,330,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,454,455,456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,476,477,478,479,480,481,482,483,484,485,486,487,488,489,490,491,492,493,494,495,496,497,498,499,500,501,502,503,504,505,506,507,508,509,510,511,512,513,514,515,516,517,518,519,520,521,522,523,524,525,526,527,528,529,530,531,532,533,534,535,536,537,538,539,540,541,542,543,544,545,546,547,548,549,550,551,552,553,554,555,556,557,558,559,560,561,562,563,564,565,566,567,568,569,570,571,572,573,574,575,576,577,578,579,580,581,582,583,584,585,586,587,588,589,590,591,592,593,594,595,596,597,598,599,600,601,602,603,604,605,606,607,608,609,610,611,612,613,614,615,616,617,618,619,620,621,622,623,624,625,626,627,628,629,630,631,632,633,634,635,636,637,638,639,640,641,642,643,644,645,646,647,648,649,650,651,652,653,654,655,656,657,658,659,660,661,662,663,664,665,666,667,668,669,670,671,672,673,674,675,676,677,678,679,680,681,682,683,684,685,686,687,688,689,690,691,692,693,694,695,696,697,698,699,700,701,702,703,704,705,706,707,708,709,710,711,712,713,714,715,716,717,718,719,720,721,722,723,724,725,726,727,728,729,730,731,732,733,734,735,736,737,738,739,740,741,742,743,744,745,746,747,748,749,750,751,752,753,754,755,756,757,758,759,760,761,762,763,764,765,766,767,768,769,770,771,772,773,774,775,776,777,778,779,780,781,782,783,784,785,786,787,788,789,790,791,792,793,794,795,796,797,798,799,800,801,802,803,804,805,806,807,808,809,810,811,812,813,814,815,816,817,818,819,820,821,822,823,824,825,826,827,828,829,830,831,832,833,834,835,836,837,838,839,840,841,842,843,844,845,846,847,848,849,850,851,852,853,854,855,856,857,858,859,860,861,862,863,864,865,866,867,868,869,870,871,872,873,8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ckel":1687,"import":[0,2,275,277,321,328,405,442,480,504,528,564,636,748,814,815,1106,1107,1109,1110,1113,1116,1135,1342,1556,1567,1583,1591,1594,1599,1600,1602,1604,1605,1606,1608,1617,1634,1636,1646,1648,1657,1661,1666,1673,1677,1683,1685,1686,1690,1691,1692,1693],"int":[4,5,7,8,9,11,12,13,14,15,16,17,19,20,21,22,23,24,25,26,27,28,30,31,32,33,34,35,36,37,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,64,65,66,68,69,71,72,75,80,81,84,85,86,87,88,89,90,91,92,93,95,97,99,101,102,104,105,106,109,110,111,112,113,114,117,118,119,122,124,125,126,127,128,130,135,136,138,139,140,141,142,143,144,145,147,152,153,154,155,156,180,195,196,219,224,245,251,253,254,268,280,305,306,307,317,334,336,339,1129,1142,1556,1560,1587,1592,1610,1621,1634,1643,1650,1659,1666,1670,1681,1686],"k\u00e1llai":1606,"long":[2,135,341,1563,1591,1600,1604,1606,1607,1608,1610,1614,1616,1634,1635,1637,1650,1651,1659,1677,1681,1682,1686,1687],"m\u00f8ller":1655,"new":[2,11,13,14,25,64,84,86,95,99,100,105,113,125,127,142,145,147,239,283,296,300,308,318,381,404,419,441,467,490,640,1018,1106,1107,1109,1110,1113,1125,1522,1556,1560,1567,1568,1577,1583,1587,1590,1591,1595,1599,1600,1602,1608,1614,1617,1618,1624,1625,1626,1630,1631,1634,1635,1636,1640,1646,1647,1650,1658,1659,1663,1667,1673,1677,1682,1683,1684,1686,1687,1690,1691,1693],"null":[151,1663,1666,1668],"public":[105,529,656,661,1113,1556,1587,1590,1591,1605,1619,1623,1630,1647,1685,1686],"return":[0,3,5,8,11,12,13,14,15,16,17,19,20,25,28,64,75,76,81,84,86,87,88,89,91,92,99,100,101,102,104,105,113,116,118,125,127,129,135,136,142,144,145,146,147,149,150,179,184,187,189,190,192,193,194,195,196,197,202,203,205,206,207,211,217,220,221,224,225,230,237,238,244,250,261,266,270,281,287,289,292,296,299,300,302,303,305,306,307,308,310,311,312,317,318,321,322,323,328,329,330,331,334,336,339,595,1113,1556,1567,1590,1591,1592,1595,1600,1602,1604,1606,1610,1612,1615,1618,1621,1623,1624,1625,1626,1634,1635,1640,1643,1646,1648,1649,1650,1657,1658,1659,1672,1675,1682,1683,1687,1690,1691,1692],"short":[2,135,1591,1604,1608,1617,1634,1686],"static":[8,10,11,13,14,25,28,67,80,84,86,87,92,95,96,97,99,101,105,113,115,125,127,128,135,142,144,147,494,624,628,1110,1113,1131,1252,1253,1254,1556,1567,1591,1594,1600,1601,1608,1634,1652,1671,1687,1691],"switch":[0,151,569,611,801,1018,1113,1116,1125,1136,1398,1556,1591,1600,1608,1624,1637,1638,1647,1651,1658,1687],"throw":[1574,1616,1686],"true":[11,13,14,25,81,84,89,99,102,105,117,125,126,127,142,143,145,147,287,288,293,294,296,299,300,302,305,306,307,308,311,312,318,321,332,334,339,371,391,404,410,414,424,434,435,441,452,470,475,481,493,509,514,516,521,551,597,630,643,646,652,653,661,668,674,675,717,741,745,755,758,767,768,769,779,782,790,795,805,806,807,808,810,811,821,830,856,865,866,867,868,891,900,913,916,926,932,934,936,938,939,941,942,946,957,958,960,963,991,1001,1002,1012,1037,1041,1053,1065,1082,1090,1093,1105,1106,1107,1109,1110,1111,1112,1113,1114,1115,1116,1118,1119,1120,1121,1122,1123,1124,1126,1127,1130,1131,1134,1135,1136,1159,1160,1188,1189,1197,1203,1206,1234,1235,1236,1301,1303,1310,1315,1317,1319,1328,1329,1331,1338,1347,1350,1351,1356,1357,1358,1364,1365,1377,1383,1388,1398,1433,1436,1441,1444,1447,1452,1488,1492,1516,1556,1588,1592,1594,1595,1598,1600,1601,1602,1605,1606,1607,1608,1611,1615,1617,1618,1619,1620,1621,1623,1624,1635,1640,1641,1643,1644,1645,1646,1647,1648,1649,1650,1651,1652,1666,1677,1678,1681,1686,1687,1690,1693],"try":[280,300,322,323,773,1116,1556,1591,1602,1607,1608,1616,1618,1634,1635,1649,1672,1677,1687],"var":1637,"void":1659,"while":[0,2,305,306,307,322,323,386,420,462,469,530,539,544,547,551,556,570,572,578,582,595,602,610,626,628,632,634,657,659,663,705,828,1106,1107,1108,1109,1113,1115,1116,1130,1136,1147,1420,1556,1567,1583,1594,1595,1602,1604,1605,1607,1608,1610,1614,1617,1619,1621,1625,1628,1630,1631,1635,1637,1644,1648,1649,1651,1657,1658,1666,1673,1677,1678,1681,1682,1683,1685,1686,1687,1691,1693],ACS:1637,AND:[740,1116,1556,1670],AOs:[1560,1659,1670,1687],Adding:[1611,1614,1626,1636,1663],And:[1591,1617,1626,1629,1637,1677,1693],Are:[14,84,92,101,125,127,142,1136,1493,1556],BFS:[105,1682],But:[0,2,1600,1616,1692],CAS:[1598,1654,1659,1678],CBS:[289,1592,1593,1595,1625],CIS:[0,430,454,455,543,647,669,1107,1113,1114,1556,1630,1672],CVS:[0,1562,1630],C_s:1682,Doing:1693,Eqs:1625,FOR:[192,248],For:[0,1,8,105,283,288,300,305,306,307,386,410,420,462,469,494,524,548,556,563,564,571,583,614,615,617,620,626,630,636,655,662,671,694,740,779,807,1058,1095,1096,1097,1098,1106,1107,1108,1109,1110,1113,1114,1115,1116,1126,1127,1130,1131,1135,1136,1147,1219,1230,1345,1346,1360,1361,1362,1363,1471,1474,1556,1567,1583,1586,1591,1592,1594,1595,1598,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1613,1614,1616,1617,1618,1619,1620,1621,1622,1624,1625,1626,1628,1629,1630,1631,1632,1633,1634,1635,1637,1641,1644,1645,1647,1648,1649,1650,1651,1652,1659,1666,1673,1677,1681,1682,1684,1686,1687,1688,1690,1691,1693],GKS:1608,H2S:[1544,1604],HJS:[299,1547,1549,1550,1552,1553,1608,1609,1615],Has:[289,425,1107,1556,1592,1650],Its:1630,Kis:1588,LOs:1659,MGS:[893,1119,1130,1191,1556,1647],MOs:[98,318,384,414,452,517,521,556,893,1053,1093,1106,1107,1111,1112,1113,1119,1126,1127,1130,1179,1191,1556,1640,1647,1659,1678,1687],MPS:[918,1120,1556,1598],M_S:[1134,1298,1556],M_s:[647,811,830,1113,1116,1129,1134,1143,1144,1298,1556,1602,1606,1678,1682],NOT:[87,1040,1126,1556,1591,1604],NOs:[1000,1001,1002,1124,1136,1495,1556,1620,1686],NeAr:[1544,1604],Near:[1630,1677,1693],Not:[300,745,832,1116,1556,1590,1591,1592,1595,1618,1630,1634],ONE:[292,1542,1625,1670],One:[11,13,14,25,84,125,127,142,147,270,532,789,1113,1116,1556,1567,1604,1605,1608,1617,1619,1620,1626,1638,1639,1677,1681,1682,1683,1685,1686,1687,1691,1693],Ons:[1591,1600,1626,1636],PBS:[1589,1600,1626],PES:1651,PRs:[1635,1637],R4S:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],RAS:[728,731,732,735,736,738,740,741,742,743,744,783,805,806,821,823,824,825,828,836,1019,1116,1126,1525,1556,1567,1606,1630,1654,1659,1691],RKS:[1136,1481,1556,1567,1608,1630,1647,1650,1691],RMS:[279,561,587,703,714,800,803,822,903,924,1113,1115,1116,1119,1120,1130,1136,1198,1385,1436,1503,1556,1595,1598,1604,1605,1606,1621,1638,1647,1651,1677,1687,1693],SCS:[135,299,341,412,413,867,869,904,984,985,998,999,1009,1010,1011,1106,1119,1124,1130,1192,1199,1201,1202,1522,1526,1527,1535,1541,1547,1548,1549,1550,1552,1554,1556,1567,1607,1608,1615,1620,1647,1681,1691],SNS:[1626,1629],SOS:[299,868,883,884,905,1119,1130,1200,1201,1527,1535,1547,1548,1549,1550,1552,1554,1556,1567,1609,1615,1647,1691],SOs:1659,Such:[647,1113,1556,1608,1614],THE:1677,That:[541,1113,1556,1591,1595,1600,1614,1635,1650,1677,1681,1687,1693],The:[0,1,2,4,8,11,13,14,25,64,65,71,72,81,84,87,93,99,105,106,108,109,110,111,113,114,119,122,124,125,127,131,135,139,142,145,147,289,299,300,305,306,307,318,322,323,329,330,339,345,348,349,350,358,361,362,364,373,375,383,385,386,407,420,421,428,430,462,468,469,478,483,486,502,506,512,523,524,527,530,535,537,541,548,549,556,558,561,562,563,564,569,571,577,587,590,596,599,601,602,614,615,617,619,625,626,627,632,633,640,645,651,652,658,664,665,666,667,672,678,696,711,719,720,723,724,725,727,737,746,757,766,769,772,774,775,779,816,819,820,822,828,830,835,836,875,876,881,890,892,893,895,903,906,915,919,924,927,928,929,930,931,943,1001,1012,1014,1016,1017,1018,1034,1036,1040,1056,1057,1061,1075,1084,1099,1101,1104,1105,1106,1107,1108,1109,1110,1111,1113,1114,1115,1116,1119,1120,1121,1124,1125,1126,1127,1129,1130,1131,1133,1134,1135,1136,1146,1147,1173,1174,1188,1190,1191,1192,1198,1202,1204,1227,1243,1276,1295,1296,1297,1298,1299,1300,1302,1306,1320,1323,1324,1326,1330,1351,1352,1360,1361,1362,1363,1376,1386,1387,1400,1401,1403,1404,1405,1406,1410,1411,1412,1413,1414,1415,1417,1418,1420,1437,1438,1446,1448,1449,1450,1454,1455,1460,1461,1462,1469,1477,1490,1509,1514,1515,1556,1558,1560,1562,1564,1566,1567,1579,1583,1586,1588,1590,1591,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1615,1616,1617,1618,1619,1620,1621,1623,1624,1625,1626,1628,1630,1631,1634,1635,1638,1639,1640,1641,1643,1644,1645,1647,1648,1649,1650,1651,1652,1653,1654,1655,1657,1658,1659,1667,1670,1672,1673,1675,1677,1678,1681,1682,1683,1684,1685,1687,1688,1689,1690,1691,1692,1693],Then:[2,1567,1592,1598,1600,1601,1613,1616,1617,1619,1622,1624,1631,1632,1633,1637,1647,1651,1652,1654,1655,1656,1657,1658,1687,1688,1691],There:[0,2,571,583,595,757,788,1113,1116,1556,1583,1588,1591,1594,1595,1600,1603,1606,1614,1619,1620,1630,1637,1648,1650,1659,1666,1672],These:[525,529,619,1113,1135,1136,1338,1542,1556,1567,1583,1586,1591,1595,1602,1605,1608,1616,1617,1619,1620,1629,1631,1638,1647,1648,1651,1657,1658,1659,1673,1677,1681,1682,1686,1687,1688,1690,1691,1693],Tying:1608,UKS:[1451,1481,1556,1567,1608,1630,1647,1687,1691],USE:[192,248,657,1113,1556],Use:[2,105,516,531,560,566,587,588,589,607,611,648,651,978,1013,1077,1111,1113,1123,1124,1126,1129,1132,1135,1136,1143,1273,1332,1333,1367,1436,1556,1583,1590,1591,1604,1610,1617,1621,1634,1635,1637,1639,1640,1651,1652,1657,1682,1686,1687],Used:[64,99,105,145,233,234,270,292,582,765,1113,1116,1556,1591,1592],Useful:[105,289,738,774,806,821,1016,1116,1125,1136,1451,1556,1592,1617,1624,1687],Uses:[105,270,1567,1592,1648,1691],Using:[0,541,598,622,1113,1556,1600,1602,1617,1626,1627,1629,1630,1650,1667,1668,1670,1687],Wes:1592,Will:[318,1130,1134,1148,1149,1152,1153,1154,1160,1161,1162,1172,1175,1181,1182,1183,1184,1318,1319,1556,1640,1647],With:[0,617,1041,1113,1126,1556,1602,1620,1659,1666,1673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113,1556,1590,1595,1630,1637,1658,1684,1687],anytim:1608,anywai:[289,617,1113,1556,1592,1670],anywher:[1637,1658,1682],ao_3center_deriv1:102,ao_3coverlap:102,ao_angular_momentum:[89,102],ao_basi:[0,1,2,1556,1567,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1693],ao_dipol:[89,102],ao_dkh:102,ao_ecp:102,ao_efp_multipole_potenti:102,ao_elec_dip_deriv1:102,ao_erf_eri:102,ao_eri:102,ao_eri_shel:102,ao_f12:102,ao_f12_double_commut:102,ao_f12_scal:102,ao_f12_squar:102,ao_f12g12:102,ao_kinet:[89,102],ao_metric_deriv1:102,ao_multipol:89,ao_multipole_potenti:102,ao_nabla:[89,102],ao_oei_deriv1:102,ao_oei_deriv2:102,ao_overlap:[89,102],ao_overlap_half_deriv1:102,ao_potenti:[89,102],ao_pseudospectr:89,ao_pvp:102,ao_quadrupol:[89,102],ao_tei_deriv1:102,ao_tei_deriv2:102,ao_to_shel:8,ao_traceless_quadrupol:[89,102],aobasi:[397,437,523,1106,1107,1113,1556,1564,1595],aointegr:1657,aorb:97,aoshellcombinationsiter:[89,1676],aotoso:[11,13,14,25,84,116,125,127,142,147],apart:[0,529,620,1113,1556],apbw:[1134,1295,1556],apdx:1614,apecifi:1564,api:[1563,1567,1579,1600,1626,1637,1677,1691],app:[305,306,307,677,1114,1556,1621,1657],appar:1650,appear:[5,1583,1591,1594,1595,1607,1614,1647,1648,1681,1682,1686,1690],append:[5,99,289,1131,1228,1556,1583,1591,1592,1593,1595,1604,1608,1610,1617,1625,1634,1650,1651,1682,1684,1686],appendic:[1594,1614,1626,1630],appendix:[0,1583,1586,1594,1606,1607,1614,1639,1641,1651,1678,1681,1692],appl:1591,appleclang:[1591,1657],appli:[0,99,105,145,270,281,288,289,299,305,306,307,322,323,329,330,426,435,475,499,547,560,563,583,584,585,586,642,696,705,711,727,801,865,866,1107,1109,1110,1113,1115,1116,1119,1130,1131,1134,1136,1159,1215,1302,1324,1387,1468,1556,1567,1583,1592,1595,1604,1608,1610,1612,1615,1621,1626,1637,1638,1646,1647,1649,1666,1675,1681,1682,1684,1686,1687,1690,1691],applic:[2,528,634,1113,1556,1590,1595,1605,1617,1630,1682,1687],apply_denomin:99,apport:[1658,1684],appreci:[1630,1659,1666],approach:[0,383,530,539,563,568,570,578,617,632,649,820,1018,1106,1113,1116,1125,1136,1420,1556,1587,1594,1599,1606,1607,1608,1612,1624,1630,1638,1651,1654,1668,1673,1677,1678,1682,1685,1686,1687,1690],appropri:[0,102,289,532,554,556,663,697,769,1113,1115,1116,1556,1583,1586,1591,1592,1595,1600,1606,1608,1613,1617,1618,1620,1624,1630,1634,1643,1664,1672,1673,1677,1682,1686,1687,1693],approv:[1589,1600,1617,1635,1653],approx_diag:[872,1119,1556,1647],approx_diag_ekt:[872,1119,1556,1647],approx_diag_hf:[872,1119,1556,1647],approx_solv:[27,66,130],approxim:[0,299,304,322,323,329,330,360,424,563,590,606,607,617,634,781,820,1105,1107,1113,1116,1130,1135,1136,1188,1341,1356,1358,1367,1381,1510,1556,1562,1567,1583,1586,1594,1595,1596,1597,1601,1605,1606,1607,1608,1615,1625,1630,1638,1639,1641,1642,1647,1649,1650,1652,1675,1678,1687,1690,1691],apr:[1546,1559,1584,1585,1586],april:[1619,1635],aqcc:[289,299,995,1124,1531,1556,1592,1615,1620,1625,1630],aqz:1586,arar:[1544,1604],araya:[1587,1602],arbitrari:[89,106,299,532,1016,1113,1116,1125,1525,1556,1567,1583,1591,1611,1615,1624,1630,1639,1643,1648,1683,1691],arbitrarili:[1605,1680,1681],arch:1591,architectur:[530,1113,1556,1590,1600,1617,1630,1670,1689],archiv:1630,area:[322,323,1595,1599,1608,1617,1635,1649,1652,1653,1681],aren:[1614,1629],arg0:[4,6,7,8,10,11,12,13,14,17,19,21,22,23,24,25,26,27,28,30,31,32,33,34,35,36,37,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,64,65,66,67,68,69,70,71,72,73,75,76,78,80,84,85,86,89,90,91,92,93,95,96,99,100,101,102,104,105,106,107,109,110,111,112,114,115,116,117,119,122,124,125,126,127,128,130,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,152,153,154,155,156,157,158,159,160,161,162,163,164,165,171,172,173,175,176,177,178,183,189,194,197,202,204,205,206,207,208,212,213,214,215,217,218,221,222,224,225,228,231,233,234,235,236,237,239,240,241,242,243,244,245,248,249,250,251,252,255,256,257,259,260],arg10:[30,31,32,33,44,48,49,52,53,54,57,59],arg11:[30,31,32,33,44,48,52,57,59],arg12:[30,31,32,48,52],arg13:[30,31,32],arg1:[4,8,10,11,12,13,14,19,21,22,23,24,25,26,27,28,30,31,32,33,34,35,36,37,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,64,65,66,68,69,71,72,75,76,80,84,85,86,92,93,95,96,99,101,102,104,105,106,109,111,112,114,115,117,119,122,124,125,126,127,128,130,135,136,138,139,140,141,142,143,144,146,147,152,153,154,155,156,189,194,197,205,206,207,213,214,217,221,233,234,235,236,239,243,245,251,252,255,257],arg2:[8,10,11,12,13,14,21,22,23,24,25,26,27,28,30,31,32,33,34,35,36,37,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,66,68,69,75,76,80,84,85,92,95,96,101,102,105,112,115,125,127,130,135,136,138,140,141,142,144,146,147,154,194,197,206,207,234,236,239,245,251],arg3:[11,12,13,14,21,22,23,24,25,26,27,28,30,31,32,33,34,35,36,37,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,66,68,69,80,84,85,92,95,101,102,125,127,130,135,140,141,142,147,239,251],arg4:[12,13,22,23,24,27,30,31,32,33,34,35,36,37,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,66,130,135,239],arg5:[12,13,22,23,24,30,31,32,33,34,35,36,37,42,43,44,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,135],arg6:[22,30,31,32,33,34,36,37,42,43,44,47,48,49,50,51,52,53,54,55,56,57,58,59,60,135],arg7:[30,31,32,33,34,37,42,43,44,47,48,49,50,51,52,53,54,55,56,57,58,59,60],arg8:[30,31,32,33,34,37,44,47,48,49,51,52,53,54,55,56,57,58,59,60],arg9:[30,31,32,33,34,44,48,49,51,52,53,54,55,56,57,59],arg:[5,8,13,19,26,28,64,90,92,95,99,100,101,102,105,112,117,126,143,144,145,245,251,255,293,294,314,321,329,330,1591,1600,1648],argo:[598,1113,1556],argon:[1544,1567,1604,1691],argu:0,argument:[0,2,99,102,113,225,248,259,260,289,293,294,299,305,306,307,318,322,323,329,330,536,541,617,651,1113,1556,1591,1592,1594,1595,1600,1602,1604,1608,1615,1617,1621,1624,1628,1634,1640,1643,1644,1645,1648,1649,1650,1651,1658,1659,1666,1671,1675,1677,1681,1689],aris:[1595,1631,1647,1686],arkr:[1544,1604],arm:1651,arn:1604,aromat:1619,around:[2,14,84,105,125,127,142,246,696,1115,1134,1136,1302,1387,1556,1567,1595,1600,1608,1614,1635,1646,1659,1674,1677,1681,1687,1691,1693],arr:[99,145,1646],arrai:[0,1,11,13,14,25,84,97,99,105,112,125,127,142,144,145,147,169,245,251,289,305,306,307,311,312,329,330,358,375,450,486,505,524,548,556,564,571,615,625,626,671,729,730,740,765,770,771,773,775,801,843,927,928,929,930,931,953,954,967,974,982,1016,1017,1019,1025,1028,1029,1032,1033,1039,1042,1043,1063,1064,1067,1068,1069,1070,1072,1073,1075,1084,1099,1104,1105,1107,1109,1110,1113,1114,1116,1117,1120,1123,1124,1125,1126,1127,1131,1136,1220,1409,1438,1446,1449,1460,1462,1463,1466,1477,1497,1509,1522,1531,1532,1536,1542,1556,1567,1592,1594,1595,1598,1602,1604,1606,1612,1621,1624,1629,1634,1637,1638,1648,1649,1650,1659,1675,1678,1681,1682,1684,1686,1687,1689,1690,1691,1693],arrang:[1040,1126,1556,1583,1586,1600,1634,1651,1684],array_interfac:[99,145],array_to_matrix:1646,array_vari:[11,13,14,25,84,125,127,142,147],arraytyp:1650,arrow:0,art:[1619,1630],articl:[1544,1604,1630],artifactu:1647,artifici:1687,arvo:105,arxiv:1587,asarrai:[322,323,1646,1649],ascend:[63,99,556,1113,1556],ascii:[99,1560,1619,1636,1663],ask:[1131,1250,1556,1606,1630,1635,1659,1666,1684],aspect:[0,627,1113,1137,1519,1556,1692],aspir:[1567,1691],assembl:[1108,1636,1684],assert:2,assess:[14,84,125,127,142,1630],assidu:1610,assign:[2,248,1131,1210,1243,1556,1564,1567,1579,1583,1610,1619,1630,1650,1681,1687,1691],assist:[1608,1677,1687],associ:[2,8,20,189,194,197,288,529,537,600,636,1113,1556,1583,1594,1595,1608,1614,1630,1648,1650,1658,1677,1680],assum:[11,13,14,25,84,99,125,127,142,147,293,294,318,410,505,530,615,620,829,1040,1106,1110,1113,1116,1126,1556,1583,1594,1600,1606,1608,1617,1640,1651,1681,1682,1686,1687,1690],assur:1681,asterisk:1651,asymmetr:[299,528,1113,1137,1519,1556,1567,1583,1615,1625,1630,1647,1682,1687,1691,1692],asymptot:[1136,1410,1411,1412,1413,1414,1556,1567,1608,1686,1691],asynchron:[1135,1332,1333,1556,1686],asyncron:[1567,1691],atg0:105,atla:1591,atmospher:1558,atom1:[102,105,967,1123,1556],atom2:[102,967,1123,1556],atom:[8,11,13,14,25,81,84,99,102,105,125,127,129,131,142,147,187,322,323,339,436,505,530,569,583,584,585,586,591,660,978,1015,1017,1041,1107,1110,1113,1123,1125,1126,1131,1133,1136,1206,1214,1216,1217,1220,1223,1224,1225,1226,1241,1255,1257,1265,1266,1279,1280,1450,1466,1489,1491,1492,1544,1556,1558,1564,1567,1574,1577,1579,1583,1587,1591,1594,1595,1601,1602,1604,1605,1607,1608,1610,1619,1620,1624,1625,1630,1631,1634,1635,1640,1643,1648,1649,1651,1655,1659,1677,1681,1684,1686,1687,1690,1691,1693],atom_at_posit:105,atom_format:105,atomic_mass_const:1558,atomic_mass_constant_energy_equival:1558,atomic_mass_constant_energy_equivalent_in_mev:1558,atomic_mass_unit_electron_volt_relationship:1558,atomic_mass_unit_hartree_relationship:1558,atomic_mass_unit_hertz_relationship:1558,atomic_mass_unit_inverse_meter_relationship:1558,atomic_mass_unit_joule_relationship:1558,atomic_mass_unit_kelvin_relationship:1558,atomic_mass_unit_kilogram_relationship:1558,atomic_point_charg:[11,13,14,25,84,125,127,142,147],atomic_unit_of_1st_hyperpolariz:1558,atomic_unit_of_2nd_hyperpolariz:1558,atomic_unit_of_act:1558,atomic_unit_of_charg:1558,atomic_unit_of_charge_dens:1558,atomic_unit_of_curr:1558,atomic_unit_of_electric_dipole_mom:1558,atomic_unit_of_electric_field:1558,atomic_unit_of_electric_field_gradi:1558,atomic_unit_of_electric_polariz:1558,atomic_unit_of_electric_potenti:1558,atomic_unit_of_electric_quadrupole_mom:1558,atomic_unit_of_energi:1558,atomic_unit_of_forc:1558,atomic_unit_of_length:1558,atomic_unit_of_mag_dipole_mom:1558,atomic_unit_of_mag_flux_dens:155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1591,1682],comparison:[1567,1569,1605,1686,1691],compat:[300,1590,1591,1618,1637,1653,1686],compchem:[300,1618],compens:[1651,1686],competit:1595,compil:[105,1044,1126,1556,1589,1590,1610,1616,1617,1620,1623,1626,1630,1634,1635,1637,1668,1670,1677,1680,1688,1691,1693],compilervar:1591,complain:[1595,1657],complaint:[289,1592],complement:[89,1634],complementari:[311,312,1621,1649],complet:[105,270,299,322,323,396,433,474,498,525,631,696,831,956,1106,1107,1109,1110,1113,1115,1116,1123,1134,1136,1302,1387,1525,1556,1567,1583,1591,1594,1595,1598,1600,1604,1605,1606,1608,1615,1617,1619,1626,1628,1630,1635,1637,1638,1639,1648,1649,1651,1667,1677,1678,1680,1681,1682,1686,1687,1689,1691,1693],complete_basis_set:[289,1592,1595],complex:[426,1107,1544,1556,1564,1567,1583,1595,1604,1606,1608,1620,1621,1630,1643,1651,1666,1673,1677,1680,1681,1682,1686,1690,1691,1693],complex_toler:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],complianc:[1591,1630],compliant:[300,1591,1618],complic:[308,563,1113,1556,1592,1595,1606,1608,1624,1638,1659,1686,1687,1693],compon:[0,110,131,289,299,351,411,412,612,649,664,666,667,811,830,867,1104,1106,1112,1113,1116,1119,1135,1350,1525,1556,1564,1567,1575,1592,1606,1607,1615,1619,1620,1624,1625,1629,1630,1648,1657,1677,1678,1681,1684,1685,1686,1691,1693],compos:[1604,1643,1686],composit:[289,299,322,323,1547,1550,1552,1555,1592,1609,1615,1620,1630,1631,1633,1649],compound:[640,1113,1556,1595,1604,1625,1682],comprehend:1687,comprehens:[1544,1604],compress:[99,145],compris:[1620,1681],compton:1558,compton_wavelength:1558,compton_wavelength_over_2_pi:1558,compuat:1686,comput:[0,1,2,4,11,13,14,20,25,61,65,67,68,70,71,72,73,76,84,87,89,92,93,99,101,102,105,106,109,110,111,114,119,122,124,125,127,135,138,139,140,141,142,144,147,158,187,196,211,250,254,270,289,291,292,293,294,299,305,306,307,312,315,318,321,322,323,329,330,339,345,360,366,371,372,375,378,383,399,425,426,428,429,438,439,444,445,459,463,464,481,482,486,494,524,530,536,541,548,554,555,563,564,570,571,610,615,623,624,630,633,650,653,662,693,694,698,699,700,709,710,718,724,726,734,740,747,756,763,782,806,807,812,818,821,833,834,838,841,842,845,847,855,863,867,868,871,881,886,888,898,934,936,937,938,939,941,942,988,990,991,993,995,1013,1016,1023,1024,1025,1028,1029,1036,1041,1054,1055,1056,1057,1063,1064,1066,1074,1093,1104,1105,1106,1107,1108,1109,1110,1111,1112,1113,1115,1116,1117,1118,1119,1120,1121,1122,1124,1125,1126,1127,1128,1130,1131,1132,1133,1134,1135,1136,1137,1151,1163,1165,1166,1167,1168,1169,1171,1177,1185,1187,1203,1204,1213,1227,1291,1295,1296,1300,1303,1308,1314,1317,1320,1325,1326,1332,1333,1338,1342,1343,1345,1346,1348,1351,1356,1357,1358,1361,1362,1363,1364,1390,1478,1504,1511,1519,1521,1522,1524,1525,1526,1527,1528,1529,1533,1535,1538,1539,1540,1542,1544,1556,1560,1562,1564,1566,1567,1578,1579,1583,1587,1588,1590,1591,1592,1594,1595,1600,1602,1604,1605,1607,1608,1610,1612,1613,1615,1616,1617,1618,1619,1620,1621,1623,1624,1625,1628,1630,1631,1634,1635,1639,1640,1641,1643,1644,1647,1648,1649,1650,1651,1658,1659,1666,1670,1673,1675,1677,1678,1680,1681,1682,1683,1685,1687,1689,1690,1691,1692,1693],comput_s2:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],computation:[0,820,1116,1556,1606,1620,1634,1644,1686],compute_:[14,84,125,127,142],compute_afock:[27,66,130],compute_dens:20,compute_df:61,compute_energi:[11,13,14,25,67,76,84,125,127,142,147,270],compute_esp_over_grid_in_memori:70,compute_field_over_grid_in_memori:70,compute_fock_like_matric:90,compute_funct:[7,80,95,117,126,135,143],compute_fvpi:[14,84,125,127,142],compute_gradi:[11,13,14,25,67,84,125,127,142,144,147,270],compute_guess:128,compute_hessain:144,compute_hessian:[11,13,14,25,67,84,125,127,142,147,270],compute_hk:[27,66,130],compute_initial_:[14,84,125,127,142],compute_mp4_tripl:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],compute_orbit:20,compute_orbital_gradi:[14,84,125,127,142],compute_point:[117,126,143],compute_properti:20,compute_q:[27,66,130],compute_qk:[27,66,130],compute_shel:[4,65,68,71,72,93,106,109,111,114,119,122,124,138,139,140,141,1666],compute_shell_block:1666,compute_spin_contamin:[14,84,125,127,142],compute_state_transf:13,compute_tripl:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],compute_v:144,compute_vx:144,computepotentialmatrix:73,concaten:328,conceiv:[779,1116,1556],concern:[105,1620,1628,1650,1658],concern_mol:105,concert:[1607,1608,1687],concomitantli:1682,concret:[1595,1673],concur:1595,cond:1634,conda:[1,2,1589,1598,1599,1601,1610,1613,1614,1616,1617,1622,1623,1624,1626,1631,1632,1633,1634,1652,1655,1656,1668,1677,1688],conda_build_config:1637,conda_cos6:1591,conda_prefix:1591,condadist:1591,condadoc:1635,condarc:1600,condens:[289,1592],condit:[99,105,305,306,307,972,1123,1136,1394,1556,1591,1605,1607,1608,1620,1621,1634,1644,1647,1687],condition:1634,conduct:[1558,1626,1667],conductance_quantum:1558,conf:1637,conf_spac:1654,confid:1635,config:[1591,1599,1600],configdir:[1598,1613,1616,1622,1624,1631,1632,1633,1688],configur:[0,175,299,313,329,330,631,988,1089,1113,1116,1124,1127,1134,1329,1525,1556,1588,1594,1599,1600,1614,1615,1625,1626,1629,1639,1654,1657,1675,1678,1687,1693],confin:1595,confirm:[2,105,1620],conflict:[1589,1595,1599,1617,1653,1663],conform:1634,confus:[331,626,915,1113,1120,1556,1591,1598,1614,1617,1686],conjug:[892,895,896,1119,1130,1190,1194,1195,1556,1605,1608],conjunct:[531,1113,1556,1604,1682],connect:[0,105,313,379,547,1105,1113,1131,1210,1243,1556,1587,1590,1591,1600,1620,1630,1647,1651,1678,1682],conscienti:[1617,1637],consecut:[1129,1131,1146,1209,1556],consecutive_backstep:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],consensu:1653,consequ:[1617,1647,1650,1659],conserv:[1131,1135,1211,1352,1556,1686],consid:[0,530,537,549,580,636,639,1090,1113,1127,1130,1136,1197,1472,1556,1590,1591,1595,1608,1620,1625,1634,1635,1637,1658,1666,1673,1677,1678,1682,1687,1693],consider:[410,578,621,1106,1113,1556,1594,1604,1608,1619,1647,1684,1686,1687],consist:[0,1,11,13,14,25,84,125,127,142,147,299,322,323,329,330,1116,1136,1525,1542,1567,1595,1599,1605,1606,1611,1615,1620,1626,1630,1631,1634,1635,1639,1649,1670,1675,1678,1687,1689,1691],consol:1602,constant:[8,105,312,341,528,529,551,569,570,573,624,634,645,662,690,1113,1114,1131,1215,1240,1244,1556,1567,1595,1606,1614,1617,1621,1626,1666,1677,1680,1687,1691,1693],constitu:64,constrain:[1131,1215,1556,1567,1605,1608,1630,1639,1687,1691],constraint:[1567,1651,1687,1691],constrast:1619,construct:[0,1,11,13,14,25,84,92,99,101,105,113,125,127,142,144,145,147,299,329,330,578,783,1104,1113,1116,1136,1409,1521,1556,1567,1579,1583,1591,1605,1606,1614,1615,1620,1625,1631,1637,1646,1650,1666,1672,1675,1684,1685,1686,1687,1691],construct_from_pydict:8,constructor:[105,1567,1579,1600,1637,1659,1666,1691],constuct:1637,consult:[329,330,1583,1586,1590,1591,1595,1600,1604,1610,1619,1644,1675,1677,1681],consum:1667,contact:[569,624,1113,1556,1588,1687],contain:[1,2,8,11,13,14,17,25,81,84,96,105,113,118,125,127,135,142,147,300,317,334,583,775,949,982,1039,1042,1043,1045,1075,1113,1116,1122,1124,1126,1556,1560,1567,1579,1583,1588,1589,1591,1595,1598,1601,1602,1604,1606,1607,1608,1613,1616,1617,1618,1619,1620,1621,1622,1624,1631,1632,1633,1635,1640,1641,1648,1650,1651,1652,1657,1666,1672,1677,1678,1682,1684,1686,1687,1688,1690,1691,1693],contamin:[1607,1608,1677,1687,1693],content:[5,86,1133,1290,1556,1560,1595,1601,1617,1637,1653,1681],context:[293,294,1606,1634,1650,1659,1687],contigu:1659,continu:[2,539,561,611,1113,1556,1591,1604,1637,1651,1666,1687,1689],continuum:[544,1113,1132,1538,1556,1594,1600,1629],contract:[8,13,81,102,545,583,1113,1556,1560,1595,1630,1666,1678,1687],contradict:1595,contradictori:1595,contrari:1598,contrast:[1595,1653],contrib:1637,contribut:[61,105,144,289,530,569,624,632,645,781,990,991,1012,1113,1116,1124,1130,1134,1135,1197,1204,1310,1352,1357,1556,1567,1590,1592,1594,1605,1607,1608,1619,1620,1625,1626,1630,1631,1634,1637,1647,1666,1674,1677,1685,1686,1687,1691,1693],contributor:[1607,1635,1637],contriv:[1658,1687],control:[299,308,318,322,323,336,527,530,560,578,582,592,595,599,600,622,638,640,647,650,694,695,703,712,713,714,716,717,722,1041,1115,1126,1130,1201,1511,1556,1590,1591,1595,1596,1597,1605,1606,1608,1615,1617,1620,1624,1626,1634,1637,1640,1644,1647,1648,1649,1651,1658,1677,1682,1687,1690],contruct:[396,433,474,498,1106,1107,1109,1110,1556],conv:[0,1,349,350,356,365,385,392,408,426,427,446,451,454,455,484,507,680,699,703,704,706,707,714,720,722,764,787,796,800,804,822,839,849,850,851,862,870,876,881,895,899,903,951,955,970,971,989,996,1002,1003,1023,1024,1030,1048,1054,1055,1081,1085,1104,1105,1106,1107,1109,1110,1114,1115,1116,1117,1118,1119,1123,1124,1126,1127,1129,1130,1131,1133,1134,1135,1136,1138,1139,1164,1174,1194,1196,1198,1232,1255,1256,1257,1265,1266,1269,1286,1307,1321,1335,1337,1339,1349,1352,1359,1384,1385,1386,1402,1408,1432,1439,1453,1454,1482,1484,1485,1486,1487,1499,1503,1508,1556,1567,1594,1595,1601,1606,1620,1630,1634,1638,1644,1647,1658,1686,1690,1691],conv_tol:[14,84,125,127,142],convcrit:[1567,1691],conveni:[913,915,932,1120,1556,1586,1592,1595,1598,1600,1617,1620,1631,1650,1658,1659,1681,1682,1685,1687,1693],convent:[11,293,294,769,915,1012,1116,1119,1120,1124,1130,1527,1535,1556,1558,1567,1583,1591,1595,1598,1605,1607,1608,1610,1620,1626,1634,1639,1644,1659,1666,1682,1683,1684,1686,1687,1690,1691],conventional_value_of_josephson_const:1558,conventional_value_of_von_klitzing_const:1558,converg:[0,1,2,10,11,96,115,268,280,299,322,323,349,356,385,391,392,408,424,427,446,454,455,470,484,493,503,507,537,538,539,543,549,561,587,600,602,612,615,627,636,639,640,641,642,643,652,654,680,693,696,704,705,706,713,714,722,723,758,764,776,779,787,789,792,793,794,796,800,802,822,870,874,876,895,899,903,917,924,928,955,971,996,1003,1037,1048,1074,1080,1081,1082,1085,1091,1095,1096,1097,1098,1104,1106,1107,1109,1110,1113,1114,1115,1116,1119,1120,1123,1124,1126,1127,1129,1130,1133,1134,1135,1138,1164,1174,1194,1196,1198,1213,1218,1228,1255,1256,1257,1265,1266,1286,1302,1307,1321,1327,1335,1337,1339,1349,1383,1385,1386,1387,1398,1433,1439,1441,1444,1454,1486,1487,1498,1499,1504,1508,1509,1511,1522,1556,1567,1594,1595,1598,1601,1605,1606,1607,1608,1611,1615,1619,1620,1625,1630,1634,1638,1639,1644,1648,1649,1673,1677,1681,1686,1690,1691,1693],convergenceerror:1676,convergnec:[1567,1691],convers:[105,517,1111,1556,1558,1595,1622,1632,1633,1646,1677,1693],convert:[11,13,14,25,64,84,99,125,127,142,145,147,318,322,323,328,384,414,452,521,634,1106,1107,1112,1113,1556,1564,1567,1590,1591,1614,1640,1646,1649,1650,1677,1681,1691,1693],convolut:[1646,1690],cookbook:[341,1691],cooki:1637,cookiecutt:1637,cooler:1659,coord:[105,1567,1682,1691],coordin:[15,102,105,146,527,529,547,551,572,573,574,587,592,634,638,662,1064,1077,1113,1126,1206,1207,1212,1215,1219,1220,1238,1239,1241,1242,1245,1251,1252,1253,1255,1257,1258,1265,1266,1556,1560,1564,1567,1595,1610,1621,1631,1635,1639,1640,1647,1648,1677,1681,1684,1685,1687,1691,1693],coordsi:1651,copi:[2,11,12,13,14,25,64,76,84,99,105,125,127,142,145,147,149,203,266,281,293,294,328,915,1120,1556,1560,1567,1583,1591,1598,1614,1634,1637,1646,1659,1666,1681,1684,1691,1693],coplanar:[1544,1604],copy_file_to_scratch:293,copy_lower_to_upp:99,copy_pymol2:1619,copy_pymol:1619,copy_upper_to_low:99,copyright:1636,corannulen:[1544,1604],core:[0,1,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,270,279,280,289,292,297,299,303,311,312,318,334,352,417,458,548,557,578,580,593,596,599,605,606,615,755,783,850,1041,1056,1104,1106,1107,1113,1116,1118,1126,1135,1136,1351,1450,1474,1547,1548,1549,1550,1552,1556,1560,1562,1564,1567,1568,1591,1592,1595,1606,1607,1608,1609,1615,1619,1620,1626,1630,1634,1636,1639,1640,1641,1646,1649,1663,1667,1673,1677,1678,1681,1686,1690,1691,1693],core_hamiltonian_grad:102,coriani:1587,corl:[289,1592,1593,1595],corl_alpha:[289,1592],corl_basi:[289,1592,1593,1595,1681],corl_schem:[289,299,322,323,1592,1593,1615,1649,1681],corl_wfn:[289,1592,1593],corl_xtpl_helgaker_2:[289,1592,1593,1595,1681],corminboeuf:[1587,1630],cornerston:1687,corr:[102,299,322,323,1136,1412,1547,1550,1551,1555,1556,1609,1615,1649,1686,1692],corr_ansatz:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],corr_ccsd_t:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],corr_charg:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],corr_multp:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],corr_wfn:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],correcli:1666,correct:[0,14,67,84,99,105,125,127,135,142,145,270,289,293,294,299,318,322,323,333,341,399,439,529,552,560,632,656,726,820,835,846,849,906,1106,1107,1113,1115,1116,1118,1119,1130,1134,1135,1136,1163,1303,1317,1344,1347,1348,1364,1369,1395,1409,1410,1411,1412,1413,1414,1428,1463,1522,1523,1527,1531,1535,1542,1543,1544,1547,1548,1550,1552,1554,1556,1558,1560,1563,1564,1567,1568,1579,1583,1591,1592,1593,1595,1600,1604,1605,1606,1607,1615,1616,1620,1623,1624,1625,1626,1627,1628,1639,1640,1647,1649,1654,1670,1678,1680,1681,1682,1683,1686,1687,1691,1692],correctli:[1567,1591,1595,1600,1614,1666,1677,1681,1687,1691,1693],corrector:[687,1114,1556],correl:[0,1,19,62,135,289,292,299,300,322,323,394,432,472,496,580,581,613,630,633,635,658,921,1041,1042,1043,1056,1057,1106,1107,1109,1110,1113,1120,1126,1134,1136,1299,1401,1418,1521,1522,1523,1524,1525,1526,1527,1531,1534,1535,1541,1547,1548,1549,1550,1551,1552,1553,1554,1555,1556,1567,1592,1593,1594,1595,1598,1604,1605,1606,1607,1608,1609,1610,1611,1615,1618,1620,1625,1630,1638,1648,1649,1677,1678,1681,1683,1686,1687,1691,1693],correlationfactor:[77,89,102,1676],correlationt:1676,correspond:[0,8,11,13,14,25,84,92,101,105,113,125,127,142,147,270,280,322,323,328,523,529,545,558,580,617,619,624,626,627,636,659,694,696,741,1113,1115,1116,1134,1136,1302,1387,1443,1556,1567,1586,1591,1601,1605,1608,1612,1620,1624,1625,1631,1647,1648,1649,1651,1678,1682,1685,1686,1687,1690,1691],corrupt:1650,cost:[0,530,659,694,1113,1115,1135,1332,1333,1556,1567,1583,1594,1605,1608,1620,1638,1645,1666,1686,1687,1691],costli:[318,1606,1608,1640],cotton:[15,305,306,307,982,1039,1075,1096,1124,1126,1127,1134,1330,1556,1621,1650,1682],could:[275,564,732,773,779,1113,1116,1136,1387,1556,1591,1592,1595,1600,1628,1634,1666,1673,1677,1681,1682,1693],coulomb:[76,1136,1397,1556,1608,1666,1687],count:[5,280,1617,1634],counter:1637,counterpart:[0,668,1113,1556,1595,1617,1647,1651,1686],counterpois:[1564,1567,1595,1604,1625,1627,1628,1630,1643,1681,1682,1691],coup:1686,coupl:[0,1,2,158,159,160,162,163,164,165,231,289,299,322,323,329,330,389,390,393,395,410,473,485,497,553,569,610,624,645,712,734,740,777,778,781,962,987,988,1036,1105,1106,1107,1108,1109,1110,1111,1113,1115,1123,1124,1126,1127,1135,1301,1338,1522,1525,1533,1540,1556,1558,1567,1577,1583,1586,1588,1591,1592,1593,1595,1596,1597,1598,1599,1600,1601,1602,1604,1605,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1621,1622,1623,1624,1625,1626,1628,1629,1631,1632,1633,1634,1635,1637,1638,1639,1640,1641,1643,1644,1646,1648,1649,1650,1651,1652,1653,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1693],coupled_induct:[0,1,2,1556,1583,1586,1588,1592,1594,1595,159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elion_mass_ratio:1558,electron_mag_mom:1558,electron_mag_mom_anomali:1558,electron_mag_mom_to_bohr_magneton_ratio:1558,electron_mag_mom_to_nuclear_magneton_ratio:1558,electron_mass:1558,electron_mass_energy_equival:1558,electron_mass_energy_equivalent_in_mev:1558,electron_mass_in_u:1558,electron_molar_mass:1558,electron_muon_mag_mom_ratio:1558,electron_muon_mass_ratio:1558,electron_neutron_mag_mom_ratio:1558,electron_neutron_mass_ratio:1558,electron_proton_mag_mom_ratio:1558,electron_proton_mass_ratio:1558,electron_schem:1602,electron_tau_mass_ratio:1558,electron_to_alpha_particle_mass_ratio:1558,electron_to_shielded_helion_mag_mom_ratio:1558,electron_to_shielded_proton_mag_mom_ratio:1558,electron_triton_mass_ratio:1558,electron_volt:1558,electron_volt_atomic_mass_unit_relationship:1558,electron_volt_hartree_relationship:1558,electron_volt_hertz_relationship:1558,electron_volt_inverse_meter_relationship:1558,electron_volt_joule_relationship:1558,electron_volt_kelvin_relationship:1558,electron_volt_kilogram_relationship:1558,electrophil:1602,electrostat:[11,13,14,25,72,76,84,89,110,125,127,142,147,936,937,941,1121,1135,1361,1556,1567,1583,1586,1602,1619,1625,1640,1648,1652,1677,1686,1691,1693],electrostaticint:1676,eleg:1693,elem:105,element:[0,13,64,88,99,105,134,145,299,305,306,307,322,323,341,464,505,530,570,582,622,639,782,820,1108,1110,1113,1116,1130,1135,1188,1342,1556,1583,1586,1594,1605,1607,1608,1610,1615,1619,1621,1626,1631,1643,1647,1649,1651,1659,1672,1678,1682,1684,1686,1687,1692,1693],elementari:[1558,1600,1606,1626],elementary_charg:1558,elementary_charge_over_h:1558,elez:105,elf:[1029,1126,1556,1602],elfa:[1029,1126,1556,1602],elfb:[1029,1126,1556,1602],elif:1658,elig:1600,elimin:[73,583,740,779,831,1113,1116,1556,1637,1687],ell_:1586,els:[86,105,197,821,880,947,948,949,1116,1119,1122,1136,1459,1556,1610,1621,1623,1624,1636,1640,1658],elsewher:[1589,1617,1664],elst10:[1135,1342,1530,1541,1556,1677,1686,1693],elst12:[1541,1686],elst13:[1541,1686],elst:[76,1529,1530,1541,1567,1619,1625,1686,1691],elucid:[1608,1687],emb:1624,embarrasingli:1592,embarrass:[1626,1635,1680],embarrassingli:[1604,1673,1689],embed:[1060,1126,1133,1539,1556,1591,1604,1619,1629,1630,1673],embedding_charg:1643,embellish:1681,embpot:[1136,1469,1556],emerg:1673,emit:1637,eml:1563,emona:1686,emonb:1686,emphas:[0,1630],emphasi:1608,empir:[270,333,1608,1651,1686],empirical_dispers:1608,empirical_dispersion_resourc:270,empiricaldispers:1676,emploi:[0,105,289,617,781,809,1113,1116,1135,1136,1341,1450,1556,1562,1592,1595,1604,1630,1650,1651,1685,1686,1690],empti:[99,145,169,270,1025,1028,1126,1556,1567,1595,1602,1623,1637,1646,1657,1691],emsl:[1583,1634],enabl:[1,1012,1022,1124,1126,1133,1135,1136,1282,1283,1365,1386,1556,1569,1591,1598,1600,1601,1613,1616,1620,1621,1624,1631,1634,1647,1652,1666,1671,1673,1686,1687,1688],enable_:1634,enable_adcc:[1,1591],enable_ambit:1591,enable_auto_bla:1591,enable_auto_lapack:1591,enable_brianqc:[1588,1591],enable_ccsort:1591,enable_cct3:1591,enable_chemps2:[1591,1598],enable_cpp:[1591,1601],enable_dkh:[1591,1613],enable_efp:105,enable_erd:[1591,1616],enable_gdma:[1591,1624],enable_gpu_dfcc:1591,enable_languag:1591,enable_libefp:[1591,1631],enable_libint1t:1591,enable_mdi:1591,enable_openmp:1591,enable_pastur:1591,enable_pcmsolv:[1591,1652],enable_plugin_test:1591,enable_psi4fockci:1591,enable_qm:105,enable_simint:[1591,1688],enable_snsmp2:1591,enable_transqt2:1591,enable_v2rdm_casscf:1591,enantiom:[1567,1691],encapsul:[1608,1687],enclos:1595,encod:[105,1614,1631,1657],encount:[0,611,693,1113,1115,1556,1583,1586,1606,1607,1659,1682,1687],encourag:[652,1113,1556,1600,1619,1635],end:[0,2,5,134,655,790,795,880,947,948,949,1113,1116,1119,1122,1131,1136,1213,1442,1459,1504,1556,1589,1591,1592,1595,1600,1602,1604,1608,1617,1621,1625,1630,1634,1637,1640,1650,1651,1659,1673,1677,1681,1682,1683,1685,1687,1690,1692,1693],endif:1591,endloop:123,energet:[0,1619,1685,1687],energi:[0,2,11,13,14,25,76,84,105,125,127,142,147,159,165,183,270,279,289,292,296,300,302,303,305,306,307,312,316,318,321,322,323,363,392,399,406,415,427,439,454,517,523,529,536,541,552,554,556,563,565,570,572,581,590,596,612,613,615,620,622,636,647,653,662,693,694,704,705,708,721,726,747,764,779,781,787,796,802,808,822,867,868,870,887,908,911,928,934,936,937,938,939,941,942,996,1006,1007,1008,1037,1041,1082,1085,1105,1106,1107,1111,1112,1113,1115,1116,1119,1120,1121,1122,1124,1126,1127,1129,1130,1131,1134,1135,1136,1138,1141,1146,1151,1161,1162,1163,1164,1166,1167,1186,1201,1256,1307,1338,1341,1349,1439,1487,1497,1511,1521,1522,1523,1524,1525,1526,1527,1528,1529,1530,1531,1533,1534,1535,1536,1537,1538,1539,1540,1541,1542,1543,1544,1556,1558,1564,1566,1567,1568,1570,1574,1576,1579,1580,1583,1588,1591,1592,1593,1594,1595,1598,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1616,1617,1618,1619,1620,1621,1623,1625,1626,1628,1630,1631,1634,1638,1640,1641,1643,1644,1645,1647,1648,1649,1651,1652,1654,1655,1657,1658,1672,1673,16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567,1677,1682,1691],etot:1600,euclidean:146,eugen:[1620,1631],euler:1631,eur:1630,eval:113,evalu:[280,296,321,523,552,559,563,570,571,621,634,662,833,952,1006,1007,1008,1031,1113,1116,1123,1124,1126,1135,1136,1341,1351,1356,1357,1358,1378,1403,1405,1497,1556,1567,1592,1602,1605,1606,1607,1608,1611,1620,1626,1630,1639,1647,1651,1677,1686,1687,1691,1693],evangelista:[1587,1602,1630,1635,1678,1685],evangelisti:[781,820,1116,1556],even:[105,299,322,323,393,525,545,569,620,662,1106,1113,1129,1131,1135,1136,1143,1218,1361,1362,1363,1452,1488,1556,1591,1594,1606,1607,1608,1614,1615,1617,1620,1631,1634,1635,1644,1649,1651,1677,1681,1682,1687,1693],evenli:1612,event:[1594,1599],eventu:[732,1116,1556,1595,1608,1687],ever:[1591,1621,1649,1657,1677,1693],everi:[99,289,566,655,759,1041,1113,1116,1126,1131,1136,1227,1231,1452,1556,1567,1588,1590,1591,1592,1595,1599,1614,1617,1620,1623,1630,1637,1651,1657,1672,1686,1687,1691,1692],everyon:1653,everyth:[2,14,84,125,127,142,616,1113,1129,1145,1556,1591,1617,1634,1635,1637,1658,1677,1693],evid:1608,ewald:[1136,1397,1399,1556],ex_allow:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],ex_level:[0,1,2,765,767,805,806,821,836,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],ex_lvl:[740,1116,1556],exact:[99,135,563,662,681,781,820,1113,1114,1116,1130,1136,1192,1202,1398,1400,1556,1558,1605,1608,1630,1637,1666,1682,1685,1686,1687],exactli:[289,779,1116,1556,1567,1583,1592,1605,1610,1631,1682,1687,1691],examin:[1579,1591,1595,1630,1686],exampl:[0,1,2,11,92,99,101,105,145,289,293,294,296,299,300,302,305,306,307,308,311,312,318,321,322,323,329,330,334,524,529,548,556,564,571,583,615,619,626,1113,1556,1567,1576,1579,1583,1588,1591,1592,1593,1594,1595,1598,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1613,1615,1616,1617,1618,1620,1621,1622,1623,1624,1625,1628,1630,1631,1632,1633,1634,1638,1639,1640,1641,1643,1644,1645,1646,1648,1649,1650,1651,1652,1657,1659,1666,1672,1673,1675,1677,1681,1682,1683,1684,1687,1688,1690,1691,1693],example_psi4rc_fil:1617,exc:[0,1594],exce:[805,806,821,1012,1116,1124,1556,1617,1620,1643],exceed:[322,323,723,1115,1556,1649,1687],exceedingli:1608,excel:[1607,1617,1657,1672,1686],except:[87,267,268,269,271,272,273,274,275,276,277,279,280,282,283,284,289,322,323,563,566,587,588,589,596,607,611,619,620,1041,1113,1126,1556,1567,1583,1590,1591,1592,1595,1598,1606,1607,1608,1614,1619,1620,1644,1645,1649,1650,1658,1670,1677,1681,1686,1687,1691,1693],excess:[0,523,1113,1556,1646,1686],exch10:[1135,1342,1350,1530,1541,1556,1686],exch11:[1541,1686],exch12:[1541,1686],exch:[76,1135,1136,1341,1351,1366,1367,1372,1414,1529,1530,1541,1556,1567,1619,1625,1686,1691],exch_scale_alpha:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1687,1688,1689,1690,1692,1693],exchang:[76,92,101,135,299,322,323,938,960,964,981,1121,1123,1135,1136,1338,1345,1346,1350,1361,1367,1400,1516,1547,1548,1549,1550,1551,1552,1553,1554,1555,1556,1560,1583,1586,1595,1608,1609,1615,1619,1625,1630,1639,1649,1666,1677,1687,1693],excit:[0,1,14,84,125,127,142,148,160,358,360,371,427,428,430,443,450,453,454,475,480,481,499,504,523,563,564,565,567,568,596,614,617,620,634,647,737,740,741,746,765,766,774,805,806,814,836,914,988,1042,1072,1104,1105,1107,1109,1110,1113,1116,1120,1124,1126,1129,1134,1136,1140,1141,1316,1327,1460,1462,1509,1521,1542,1556,1562,1567,1583,1586,1595,1598,1606,1608,1620,1630,1634,1639,1652,1654,1659,1677,1678,1682,1690,1691,1693],excitation_rang:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],excitedst:0,exclam:1583,exclud:[105,773,988,1116,1124,1556,1591,1620,1678],exec:[1635,1683],execut:[0,2,87,105,270,334,571,1113,1129,1146,1556,1567,1568,1589,1595,1598,1599,1600,1602,1605,1607,1610,1614,1616,1617,1623,1624,1625,1626,1627,1631,1635,1637,1641,1650,1657,1673,1677,1681,1691],exercis:1568,exhaust:105,exhibit:[1605,1608,1638],exist:[2,86,105,757,1116,1556,1590,1591,1592,1594,1595,1600,1606,1608,1614,1617,1619,1637,1657,1672,1673,1677,1682,1685,1687,1693],exit:[233,234,292,1562,1600,1602],exot:[430,1107,1556,1567,1600,1691],exp:[81,1659],expand:[99,430,1107,1556,1567,1591,1629,1647,1690,1691],expans:[0,359,538,562,757,781,1014,1016,1104,1113,1116,1125,1133,1292,1556,1594,1606,1624,1630,1638,1643,1678,1686,1690],expect:[102,105,291,292,563,565,1113,1556,1566,1567,1591,1595,1605,1608,1619,1628,1635,1650,1659,1677,1686,1687,1691,1693],expedit:1673,expens:[0,299,659,820,1113,1116,1556,1594,1605,1606,1615,1618,1638,1641,1642,1673,1687],experi:[1603,1630],experienc:[1617,1620,1635],experiment:[531,533,559,579,648,739,745,747,773,1113,1116,1556,1608],expert:[2,11,13,14,25,84,112,125,127,142,147,299,322,323,383,1131,1208,1420,1556,1591,1595,1596,1597,1608,1615,1617,1634,1649,1650,1659,1681,1687],expertis:1653,explain:[1605,1617,1619,1664],explan:[595,1113,1556,1600,1617,1677,1693],explanatori:[529,1113,1556],explicit:[0,285,309,676,1114,1556,1567,1591,1592,1595,1600,1601,1610,1617,1663,1668,1690,1691],explicit_hamiltonian:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],explicitli:[0,296,318,541,566,580,631,639,640,644,646,820,843,892,1065,1113,1116,1117,1119,1126,1129,1130,1140,1190,1556,1567,1591,1595,1602,1617,1619,1620,1625,1640,1650,1652,1659,1682,1686,1687,1690,1691],exploit:[528,657,1113,1556,1601,1630,1652],explor:[1608,1677],explos:1607,expon:[8,18,77,81,334,1018,1125,1556,1567,1595,1624,1659,1686,1691],exponenti:[1592,1594,1608,1638,1647],export_:[1634,1672],expos:[1667,1673],express:[0,105,328,747,1016,1116,1125,1556,1592,1595,1605,1608,1614,1624,1628,1630,1647,1686],ext:[1567,1691],ext_will_vari:1591,extend:[5,105,652,732,871,1113,1116,1119,1130,1166,1167,1556,1595,1608,1623,1628,1630,1685,1687],extens:[8,487,495,510,1109,1110,1556,1567,1583,1591,1594,1595,1605,1606,1608,1610,1612,1617,1619,1620,1626,1630,1631,1651,1681,1682,1691,1693],extent:[11,13,14,25,84,125,127,142,147,953,1032,1123,1126,1556,1602,1608,1648,1680],extern1:[1567,1687,1691],extern2:[1567,1691],extern3:[1567,1691],extern:[0,1,2,11,13,14,25,73,84,125,127,142,147,202,246,278,541,597,623,634,664,666,667,739,946,1040,1113,1116,1122,1126,1130,1177,1179,1464,1480,1513,1556,1567,1583,1586,1588,1591,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1639,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1673,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1688,1689,1690,1691,1692,1693],external_:1634,external_cpscf_perturb:[14,84,125,127,142],external_potenti:[14,84,125,127,142],external_potential_symmetri:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],externalpotenti:[11,13,14,25,84,125,127,142,147,1136,1440,1556,1676],externalproject_add:1634,extra:[99,105,145,270,297,317,694,1115,1131,1207,1556,1591,1595,1600,1610,1619,1635,1646,1651,1687],extract:[0,1,74,343,1104,1556,1595,1600,1610,1614,1686,1687,1690,1693],extract_subset:[105,1682,1686],extrapol:[289,299,322,323,391,470,493,539,643,701,702,703,758,759,760,761,785,786,787,792,865,1080,1082,1083,1106,1109,1110,1113,1115,1116,1119,1127,1130,1134,1136,1157,1158,1159,1188,1305,1306,1327,1433,1434,1435,1444,1556,1564,1567,1593,1595,1605,1615,1628,1630,1634,1647,1649,1680,1681,1687,1691],extrem:[627,1113,1556,1607,1608,1630,1647,1687],exval:[110,1648],eye:105,eyval:[110,1648],ezval:[110,1648],f12:[89,102,1546,1559,1584,1585],f12_double_commut:89,f12_squar:89,f12g12:[89,102],f_a:1686,f_b:1686,f_formchk:[300,1618],f_p:1605,fa_subset:[11,13,14,25,84,125,127,142,147],facil:1673,facilit:[1591,1673,1682],fact:[1608,1659],facto:[1608,1617],factor:[99,105,281,558,636,670,889,968,984,985,998,999,1010,1113,1114,1119,1123,1124,1130,1131,1133,1135,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icit:[1591,1595,1608,1630,1635,1652],implicitli:[547,1113,1556,1608],importantli:[1591,1677],importerror:1677,impos:[105,1595,1605,1626,1663,1686],imposs:[1648,1670],improperli:168,improv:[383,424,705,1106,1107,1115,1556,1594,1606,1630,1634,1651,1655,1659,1670,1673,1686],inabl:1608,inaccur:1608,inact:[105,318,1079,1127,1556,1595,1638,1640,1651],incept:1608,incid:[505,1110,1556,1594],inclin:[652,1113,1556],includ:[2,105,289,299,302,318,322,323,424,430,436,571,591,620,622,632,654,712,741,779,934,936,938,939,941,942,1029,1107,1113,1115,1116,1121,1126,1129,1134,1136,1140,1300,1301,1303,1310,1317,1511,1525,1556,1583,1586,1588,1591,1592,1594,1595,1598,1600,1602,1604,1605,1606,1607,1608,1613,1614,1615,1616,1617,1618,1619,1620,1622,1624,1625,1630,1631,1632,1633,1634,1635,1637,1638,1640,1649,1651,1652,1657,1658,1659,1666,1678,1681,1682,1683,1684,1685,1686,1687,1688,1690],include_perturb:102,include_pure_transform:102,inclus:[556,617,654,1113,1136,1511,1556,1594,1601,1651,1652,1654,1690],incompat:1637,incomplet:[1635,1686],inconsist:[11,13,14,25,84,125,127,142,147],inconveni:1617,incor:[906,1119,1556],incorpor:[289,1583,1586,1592,1608,1610,1617,1625,1647,1668],incorrect:[318,1608,1640,1687],incorrectli:1646,increas:[0,654,1113,1131,1243,1556,1602,1605,1607,1608,1645,1651,1666,1677,1687,1693],incred:1630,increment:[99,1136,1442,1556,1567,1637,1687,1691],incur:[1595,1608,1619,1666],ind20:[1530,1541,1686],ind22:[1541,1686],ind30:[1541,1686],ind:[76,955,1123,1135,1339,1349,1529,1530,1541,1556,1567,1625,1686,1691],indab:1619,indba:1619,indc:[1567,1691],inde:[1606,1690],indent:[1608,1682,1693],indep:1591,independ:[105,166,168,494,679,1110,1114,1556,1591,1594,1605,1608,1610,1619,1623,1634,1651,1657,1673,1687,1689],index:[3,5,13,14,15,17,75,81,84,91,97,105,125,127,131,142,383,386,420,462,469,558,590,596,607,848,900,1013,1106,1107,1108,1109,1113,1118,1119,1124,1130,1135,1147,1352,1378,1556,1560,1579,1591,1594,1600,1602,1604,1605,1607,1614,1620,1624,1625,1626,1635,1643,1644,1648,1659,1686,1687,1693],indic:[0,2,20,105,289,299,305,306,307,322,323,329,330,386,420,462,469,582,739,741,775,1025,1028,1106,1107,1108,1109,1113,1116,1126,1130,1136,1147,1446,1449,1460,1462,1556,1583,1586,1592,1594,1595,1598,1602,1604,1605,1615,1617,1619,1620,1621,1624,1625,1626,1634,1643,1648,1649,1651,1655,1666,1675,1677,1681,1683,1686,1687,1693],indigo:[530,1113,1556],indinavir:[1544,1604],indirect:[569,624,645,1113,1556],indirectli:[1131,1243,1556],individu:[2,556,638,1113,1556,1567,1592,1602,1604,1610,1617,1619,1637,1659,1666,1673,1681,1686,1687,1691,1693],induc:[1133,1282,1284,1286,1288,1556,1601],induced_converg:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],induct:[76,102,963,1123,1135,1338,1346,1362,1363,1556,1567,1619,1625,1630,1686,1691],induction_oper:102,industri:1608,ineffect:[1595,1681],ineffici:[783,1116,1556,1591,1606,1644],inerti:1595,inertia_tensor:105,inevit:[1651,1673],inf:[1135,1345,1346,1530,1556,1567,1691],infer:[1606,1687],inferior:[289,1592],infin:1686,infinit:1692,influenc:[105,289,1137,1519,1544,1556,1592,1604,1610,1617,1692],info:[8,105,322,323,334,790,1116,1556,1560,1567,1591,1600,1621,1634,1635,1649,1657,1659,1691],inform:[1,8,28,74,81,99,103,104,105,113,118,135,145,300,308,318,333,339,453,524,548,599,622,672,678,784,943,1034,1061,1107,1113,1114,1116,1121,1126,1135,1136,1360,1490,1544,1556,1583,1591,1594,1595,1600,1602,1604,1606,1608,1614,1617,1618,1621,1624,1630,1635,1640,1646,1650,1651,1653,1657,1659,1666,1670,1677,1682,1686,1687,1690,1692,1693],infrar:[662,1113,1556],infrastructur:[1567,1579,1590,1672,1690,1691],infrequ:1614,infti:[960,1123,1556,1592,1608,1686],ing:[1588,1591],inherit:[11,13,14,25,84,125,127,142,147],inhomogen:1608,init:[14,64,84,125,127,142,1657,1659],init_arrai:1659,init_io_fil:12,init_with_xyz:1682,initi:[14,26,64,67,84,90,92,101,105,125,127,135,142,144,270,313,410,425,544,590,593,603,607,615,661,780,797,816,1106,1107,1113,1116,1131,1215,1227,1245,1262,1556,1567,1590,1591,1594,1600,1604,1605,1610,1630,1636,1639,1647,1651,1657,1666,1668,1670,1677,1681,1682,1690,1691,1693],initialize_gtfock_jk:[14,84,125,127,142],initialize_jk:[14,84,125,127,142],initialized_diis_manager_:[14,84,125,127,142],initio:[1,1587,1605,1607,1626,1630,1635,1639,1687],inlin:[2,1614],innard:[1673,1676],inner:[580,1113,1556,1658],innermost:1687,inop:[397,437,1106,1107,1556],inplac:1591,input:[0,2,25,92,101,105,213,242,249,284,290,292,299,322,323,325,328,335,336,341,428,525,532,547,564,569,576,597,598,605,606,615,624,626,651,660,769,843,922,961,964,969,1026,1045,1107,1113,1116,1117,1120,1123,1126,1132,1135,1274,1369,1556,1562,1563,1564,1565,1566,1567,1568,1569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658,1107,1113,1136,1509,1556,1567,1591,1594,1595,1604,1605,1606,1607,1608,1619,1652,1653,1683,1686,1690,1691],lattic:1558,lattice_parameter_of_silicon:1558,launch:[1607,1617],law:[1558,1587,1595],layer:[1659,1666,1672,1673],layout:[1589,1617,1626,1663,1667,1673,1687],lbl:1621,lcao:1630,lcc2:[1522,1625],lccd:[289,299,322,323,329,330,1527,1531,1535,1567,1592,1615,1620,1630,1644,1649,1675,1691],lccsd:[289,299,1522,1531,1567,1592,1615,1620,1625,1630,1644,1691],ld_library_path:[1591,1600,1657],lda0:[299,322,323,1547,1550,1552,1553,1555,1609,1615,1649],lda:[1135,1375,1556,1560,1567,1659,1690,1691],ldd:1600,ldot:[1624,1687],lead:[636,1113,1556,1594,1605,1608,1610,1617,1630,1646,1647,1659,1686,1687],leak:1670,learn:[1635,1657],least:[0,339,387,658,785,786,787,1106,1113,1116,1556,1567,1590,1591,1594,1599,1602,1607,1612,1630,1634,1637,1641,1687,1688,1691],leav:[105,283,1136,1386,1556,1583,1591,1600,1617,1634,1635,1637],lebedev:[1136,1423,1424,1431,1556,1608],lechner:1587,lectur:1619,led:1608,left:[99,289,361,383,420,468,469,512,1105,1106,1107,1109,1111,1556,1560,1592,1593,1594,1605,1608,1611,1625,1650,1653,1678,1686,1687,1690],leftarrow:[0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,454,455,456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,476,477,478,479,480,481,482,483,484,485,486,487,488,489,490,491,492,493,494,495,496,497,498,499,500,501,502,503,504,505,506,507,508,509,510,511,512,513,514,515,516,517,518,519,520,521,522,523,524,525,526,527,528,529,530,531,532,533,534,535,536,537,538,539,540,541,542,543,544,545,546,547,548,549,550,551,552,553,554,555,556,557,558,559,560,561,562,563,564,565,566,567,568,569,570,571,572,573,574,575,576,577,578,579,580,581,582,583,584,585,586,587,588,589,590,591,592,593,594,595,596,597,598,599,600,601,602,603,604,605,606,607,608,609,610,611,612,613,614,615,616,617,618,619,620,621,622,623,624,625,626,627,628,629,630,631,632,633,634,635,636,637,638,639,640,641,642,643,644,645,646,647,648,649,650,651,652,653,654,655,656,657,658,659,660,661,662,663,664,665,666,667,668,669,670,671,672,673,674,675,676,677,678,679,680,681,682,683,684,685,686,687,688,689,690,691,692,693,694,695,696,697,698,699,700,701,702,703,704,705,706,707,708,709,710,711,712,713,714,715,716,717,718,719,720,721,722,723,724,725,726,727,728,729,730,731,732,733,734,735,736,737,738,739,740,741,742,743,744,745,746,747,748,749,750,751,752,753,754,755,756,757,758,759,760,761,762,763,764,765,766,767,768,769,770,771,772,773,774,775,776,777,778,779,780,781,782,783,784,785,786,787,788,789,790,791,792,793,794,795,796,797,798,799,800,801,802,803,804,805,806,807,808,809,810,811,812,813,814,815,816,817,818,819,820,821,822,823,824,825,826,827,828,829,830,831,832,833,834,835,836,837,838,839,840,841,842,843,844,845,846,847,848,849,850,851,852,853,854,855,856,857,858,859,860,861,862,863,864,865,866,867,868,869,870,871,872,873,874,875,876,877,878,879,880,881,882,883,884,885,886,887,888,889,890,891,892,893,894,895,896,897,898,899,900,901,902,903,904,905,906,907,908,909,910,911,912,913,914,915,916,917,918,919,920,921,922,923,924,925,926,927,928,929,930,931,932,933,934,935,936,937,938,939,940,941,942,943,944,945,946,947,948,949,950,951,952,953,954,955,956,957,958,959,960,961,962,963,964,965,966,967,968,969,970,971,972,973,974,975,976,977,978,979,980,981,982,983,984,985,986,987,988,989,990,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,1113,1122,1556,1562,1567,1577,1592,1687,1691],present:[0,2,270,289,303,329,330,564,593,596,773,890,1113,1116,1119,1131,1241,1556,1567,1591,1592,1595,1601,1605,1606,1607,1608,1610,1614,1616,1617,1619,1620,1623,1631,1634,1635,1637,1638,1647,1651,1652,1653,1658,1673,1675,1678,1681,1682,1687,1688,1689,1691],preserv:[105,332,1595,1637,1650,1690],preset:1687,presort:[61,1560,1687],presort_so_tei:90,press:[1544,1587,1604,1630,1677],pressur:[1137,1518,1556,1558,1567,1691,1692],presum:1650,pretti:1686,prevent:[135,144,1136,1504,1556,1607,1617,1650,1659,1670,1681,1682,1686,1690],previou:[289,332,424,428,635,696,698,754,1041,1093,1107,1113,1115,1116,1126,1127,1129,1130,1131,1134,1136,1146,1177,1213,1235,1236,1237,1302,1387,1556,1560,1591,1592,1594,1595,1608,1617,1620,1637,1647,1666,1677,1681,1682,1686,1687,1693],previous:[242,249,283,776,1116,1129,1146,1556,1591,1606,1617,1620,1623,1650,1658,1687,1693],prim:81,primari:[20,75,844,1102,1118,1128,1131,1135,1136,1219,1334,1382,1556,1567,1583,1591,1595,1604,1607,1608,1617,1620,1637,1650,1651,1666,1677,1685,1686,1691,1693],primarili:[105,1608,1617,1630,1637,1673],primit:[8,81,1018,1125,1556,1624,1659,1673],primitivetyp:1676,princip:[1131,1241,1556,1651,1687],principal_ax:[1131,1241,1556],principl:[652,1113,1556,1587,1595,1630,1677,1693],print:[0,1,2,8,9,11,13,14,15,16,25,28,64,73,75,76,84,86,87,88,99,102,104,105,112,113,116,117,125,126,127,135,142,143,144,145,147,226,227,228,229,270,274,277,282,284,287,292,300,305,306,307,322,323,326,327,328,336,339,343,351,367,401,405,406,415,442,453,480,504,599,614,622,634,655,669,672,753,779,814,815,832,887,920,921,1015,1034,1046,1062,1104,1105,1106,1107,1109,1110,1113,1116,1119,1120,1125,1130,1131,1134,1136,1186,1213,1260,1311,1380,1475,1476,1490,1502,1504,1515,1556,1583,1586,1588,1591,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1668,1669,1671,1672,1674,1675,1676,1677,1678,1681,1682,1683,1684,1685,1687,1688,1689,1690,1692,1693],print_atom_vector:99,print_basi:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],print_bond_angl:105,print_clust:105,print_density_threshold:135,print_detail:[80,95,135],print_detail_out:8,print_dist:105,print_dpd_lookup:90,print_energi:[14,67,84,125,127,142],print_global_opt:112,print_gradi:67,print_head:[14,26,76,84,92,101,125,127,142,144,1635],print_hessian:67,print_in_input_format:105,print_level:328,print_lvl:[14,84,125,127,142],print_mat:[1046,1126,1556,1659],print_mo:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],print_module_opt:112,print_noon:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],print_opt_param:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],print_orbit:[14,84,125,127,142],print_out:[8,9,15,16,64,67,73,80,87,88,95,99,105,113,117,126,135,143,145,270,305,306,307,311,312,322,323,1621,1649,1677,1681,1682,1683,1693],print_out_in_angstrom:105,print_out_in_bohr:105,print_out_of_plan:105,print_preiter:[14,84,125,127,142],print_rotational_const:105,print_stdout:[1595,1604],print_tensor_pqq:75,print_trail:76,print_trajectory_xyz_fil:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],print_vari:1681,print_vector:13,print_vib:1621,printf:1670,printout:1690,prior:[616,1113,1129,1136,1145,1447,1556,1583],priori:[1666,1687],prioriti:[387,1106,1556,1594,1595,1617],pritchard:[1616,1626,1629,1630,1635],privat:[14,84,125,127,142,1630],privileg:[1136,1511,1556,1690],probabl:[2,652,827,1113,1116,1556,1591,1602,1608,1614,1634,1637,1657,1677,1684,1693],probe:1630,problem:[0,268,273,274,277,279,280,284,386,420,453,462,469,564,693,1106,1107,1108,1109,1113,1115,1130,1136,1147,1387,1556,1569,1591,1594,1595,1600,1605,1606,1608,1616,1619,1620,1630,1631,1635,1639,1653,1657,1659,1670,1677,1684,1686,1687,1688,1690,1693],problemat:[1619,1639,1647,1682],proc:1668,proce:[105,305,306,307,322,323,595,1113,1556,1590,1591,1600,1620,1621,1649,1686],procedur:[0,10,96,105,115,270,289,332,386,420,428,451,462,469,627,641,642,643,659,696,729,730,770,771,816,864,879,976,987,1005,1106,1107,1108,1109,1113,1115,1116,1119,1123,1124,1130,1136,1147,1156,1178,1451,1452,1454,1455,1556,1564,1567,1591,1592,1594,1595,1605,1606,1607,1608,1614,1617,1619,1620,1626,1630,1634,1636,1638,1643,1647,1648,1650,1657,1658,1677,1678,1681,1682,1683,1686,1687,1689,1691,1693],process:[0,2,86,328,525,916,1113,1120,1556,1567,1590,1595,1598,1606,1608,1614,1617,1618,1619,1634,1635,1653,1666,1673,1677,1680,1681,1684,1687,1691,1693],process_grid:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],process_input:1684,processor:[1136,1477,1556,1590],prochnow:[1587,1630],procrout:[1595,1608,1690],prodcut:[14,84,125,127,142],produc:[76,318,599,622,781,1113,1116,1136,1451,1556,1595,1600,1602,1604,1608,1640,1651,1657,1666,1685,1686,1687,1689,1690],product:[0,14,84,99,125,127,142,146,280,621,1113,1556,1583,1586,1594,1605,1606,1607,1608,1619,1620,1630,1659,1666,1684,1686,1687,1690,1692],product_count:280,profici:1600,profil:1626,program:[105,202,233,234,240,241,270,289,299,322,323,387,529,535,541,545,564,566,569,571,577,582,594,598,603,611,615,622,634,636,645,663,664,666,667,723,779,783,1041,1106,1113,1115,1116,1125,1126,1129,1146,1532,1534,1556,1567,1568,1583,1587,1588,1591,1592,1594,1595,1596,1597,1600,1602,1603,1605,1606,1608,1610,1615,1617,1620,1623,1624,1626,1629,1630,1638,1640,1641,1642,1649,1651,1665,1673,1677,1681,1683,1684,1686,1687,1691,1692,1693],programm:[1617,1650,1657,1666,1667,1673],progress:[105,1595,1651],prohibit:1591,proj:1591,project:[11,13,14,25,75,84,113,125,127,142,147,299,339,436,528,572,662,1107,1113,1131,1136,1213,1383,1556,1588,1591,1599,1606,1614,1615,1620,1630,1634,1635,1637,1646,1657,1659,1673,1674,1687,1690],project_dens:75,project_rot:339,project_tran:339,prompt:[105,1591,1600,1677,1682],proof:1595,prop:[0,70,330,1594,1634,1648,1675,1676,1682],prop_al:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],prop_root:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],prop_sym:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],propag:[1,25,148,1104,1130,1170,1521,1556,1591,1626,1630,1639],propan:1682,proper:[563,636,1113,1556,1588,1591,1595,1608,1638,1641,1669,1687],properli:[1608,1617],properti:[0,1,2,14,20,84,125,127,142,144,296,318,321,329,364,371,372,444,445,481,482,556,563,623,624,636,710,718,888,1029,1064,1105,1107,1108,1109,1113,1115,1119,1130,1136,1187,1497,1556,1567,1574,1583,1586,1587,1588,1592,1595,1598,1599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tmp0:1560,psif_cc_tmp10:1560,psif_cc_tmp11:1560,psif_cc_tmp1:1560,psif_cc_tmp2:1560,psif_cc_tmp3:1560,psif_cc_tmp4:1560,psif_cc_tmp5:1560,psif_cc_tmp6:1560,psif_cc_tmp8:1560,psif_cc_tmp9:1560,psif_cc_tmp:1560,psif_chkpt:[1560,1617],psif_ci_c_fil:1560,psif_ci_d_fil:1560,psif_ci_hd_fil:1560,psif_ci_s_fil:1560,psif_civect:1560,psif_cphf:1560,psif_dboc:1560,psif_dcc_abcd1:1560,psif_dcc_abcd2:1560,psif_dcc_abci2:1560,psif_dcc_abci3:1560,psif_dcc_abci4:1560,psif_dcc_abci5:1560,psif_dcc_abci:1560,psif_dcc_evec:1560,psif_dcc_iajb:1560,psif_dcc_ijab:1560,psif_dcc_ijak2:1560,psif_dcc_ijak:1560,psif_dcc_ijkl:1560,psif_dcc_ovec:1560,psif_dcc_qso:1560,psif_dcc_r2:1560,psif_dcc_sort_start:1560,psif_dcc_t2:1560,psif_dcc_temp:1560,psif_dct_dens:1560,psif_dct_dpd:1560,psif_derinfo:1560,psif_detca:1560,psif_df_tensor:1560,psif_dfmp2_aia:1560,psif_dfmp2_qia:1560,psif_dfocc_ab:1560,psif_dfocc_amp:1560,psif_dfocc_den:1560,psif_dfocc_iabc:1560,psif_dfocc_int:1560,psif_dfocc_miabc:1560,psif_dfocc_temp:1560,psif_dfscf_a:1560,psif_dfscf_bj:1560,psif_dfscf_bji:1560,psif_dfscf_k:1560,psif_dft_grid:1560,psif_dscf:1560,psif_eom_cm:1560,psif_eom_cmnef:1560,psif_eom_d:1560,psif_eom_r:1560,psif_eom_sia:1560,psif_eom_sijab:1560,psif_eom_tmp0:1560,psif_eom_tmp1:1560,psif_eom_tmp:1560,psif_eom_tmp_xi:1560,psif_eom_xi:1560,psif_grad:1560,psif_halft0:1560,psif_halft1:1560,psif_hess:1560,psif_intco:1560,psif_libdii:1560,psif_libtrans_a_ht:1560,psif_libtrans_b_ht:1560,psif_libtrans_dpd:1560,psif_mcscf:1560,psif_mo_aa_tei:1560,psif_mo_aa_tpdm:1560,psif_mo_ab_tei:1560,psif_mo_ab_tpdm:1560,psif_mo_bb_tei:1560,psif_mo_bb_tpdm:1560,psif_mo_hess:1560,psif_mo_lag:1560,psif_mo_opdm:1560,psif_mo_r12:1560,psif_mo_r12t2:1560,psif_mo_tei:1560,psif_mo_tpdm:1560,psif_occ_dens:1560,psif_occ_dpd:1560,psif_occ_iabc:1560,psif_oei:1560,psif_old_chkpt:1560,psif_optk:1560,psif_ps_tensor:1560,psif_psimrcc_integr:1560,psif_psimrcc_restart:1560,psif_sad:1560,psif_sapt_aa_df_int:1560,psif_sapt_ab_df_int:1560,psif_sapt_amp:1560,psif_sapt_bb_df_int:1560,psif_sapt_ccd:1560,psif_sapt_dim:1560,psif_sapt_lrint:1560,psif_sapt_monomera:1560,psif_sapt_monomerb:1560,psif_sapt_temp:1560,psif_scf_mo:1560,psif_so_d1eri:1560,psif_so_d1oei:1560,psif_so_erf_tei:1560,psif_so_erfc_tei:1560,psif_so_pk:1560,psif_so_pksuper1:1560,psif_so_pksuper2:1560,psif_so_presort:1560,psif_so_r12:1560,psif_so_r12t1:1560,psif_so_tei:1560,psif_tpdm_halftran:1560,psif_tpdm_presort:1560,psif_wk_pk:1560,psifil:[1614,1637],psiimporterror:1676,psimrcc:[299,341,1556,1557,1561,1567,1615,1626,1639,1691],psinet:1637,psio:[86,87,99,1567,1691],psio_entri:86,psio_open_new:86,psio_open_old:86,psioh:[341,1617,1626],psiomanag:87,psipath:[105,1583,1595,1610,1617,1623,1631,1657,1684],psipep:1626,psireturntyp:[213,214,1676],psitest:1637,psithon1:[1567,1691],psithon2:[1567,1568,1691],psithon:[2,837,1116,1556,1591,1617,1626,1627,1630,1635,1639,1645,1651,1677,1689,1692],psitutori:1600,psivar:[321,1567,1648,1686,1691,1692],psize:1666,pt2:[1134,1299,1556,1567,1678,1691],pt_energi:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],pte:[1132,1272,1556,1577,1594,1601,1652],pthread:[1591,1600,1630],ptpss:[299,1547,1548,1549,1550,1552,1554,1609,1615],ptype:1643,pubchem1:[1567,1691],pubchem2:[1567,1691],pubchem:[1567,1579,1587,1681,1691],publish:[0,1636,1641,1686],pulai:[396,398,433,474,498,539,602,1106,1107,1109,1110,1113,1131,1258,1544,1556,1587,1604,1638,1687],pull:[339,1590,1591,1635,1637,1652,1682],pure:[0,81,82,781,1065,1116,1126,1556,1591,1595,1608,1631,1657,1659,1677,1680,1693],puream:[0,1,2,8,646,1113,1556,1559,1564,1567,1575,1583,1584,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1693],purpl:1602,purpos:[270,620,626,1013,1113,1124,1136,1471,1474,1556,1567,1607,1608,1610,1617,1630,1650,1659,1678,1683,1690,1691],purvi:[539,1113,1556,1587,1594,1620],purview:1634,push:[1590,1635,1637,1672],push_back:1666,push_back_external_potenti:[14,84,125,127,142],put:[0,317,1606,1634,1664,1670,1682],pv5z:[289,1546,1559,1584,1585,1591,1592,1687],pv6z:[1546,1559,1584,1585],pv_5pd_z:[1546,1559,1584,1585],pv_6pd_z:[1546,1559,1584,1585],pv_dpd_z:[1546,1559,1583,1584,1585],pv_qpd_z:[1546,1559,1584,1585],pv_tpd_z:[1546,1559,1584,1585],pvdz:[11,289,299,322,323,1546,1559,1562,1563,1564,1567,1568,1570,1573,1576,15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:[14,73,84,125,127,142,167,334,1610,1636,1650],reset_occ_:[14,84,125,127,142],reset_occup:[14,84,125,127,142],reset_point_group:[105,1687],reset_so_int:90,reset_subspac:38,resid:[1592,1683],residu:[0,280,350,446,455,549,561,600,691,703,714,720,822,895,899,927,955,1104,1107,1113,1114,1115,1116,1119,1120,1123,1130,1134,1135,1136,1194,1196,1321,1339,1508,1556,1560,1598,1605,1606,1608,1634,1647,1686,1687,1690],resist:0,resolut:[1607,1608,1620,1634],resolv:[270,1595,1598,1687],reson:[529,634,1113,1556],resort:[105,383,1106,1556,1687],resourc:[188,1012,1124,1556,1591,1600,1614,1617,1620,1634,1670],resp:[955,1123,1135,1339,1349,1556,1591,1686],respect:[0,11,13,14,25,84,105,125,127,142,147,576,606,626,629,636,709,1113,1115,1122,1556,1567,1588,1591,1595,1599,1604,1605,1611,1620,1625,1628,1634,1637,1638,1647,1648,1651,1666,1677,1681,1682,1685,1687,1690,1691,1693],respons:[0,163,398,407,506,563,594,703,708,714,718,892,962,1035,1106,1110,1113,1115,1119,1123,1126,1130,1135,1190,1197,1375,1556,1560,1567,1587,1590,1595,1601,1605,1639,1647,1648,1652,1666,1673,1684,1686,1690,1691,1693],response1:[1567,1691],response2:[1567,1691],response_algorithm:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],rest:[571,1113,1129,1146,1556,1558,1607,1614,1617,1653,1666,1677,1687,1693],restart:[0,1,2,299,393,448,627,635,913,932,1107,1113,1120,1129,1146,1556,1583,1586,1588,1592,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1618,1619,1620,1621,1622,1623,1624,1625,1626,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],restart_eom_cc3:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],restart_fil:[299,1615,1617],restor:[1650,1658],restrict:[0,13,105,180,212,299,303,318,331,547,617,631,740,821,1072,1073,1113,1116,1126,1134,1136,1326,1511,1525,1556,1564,1566,1567,1600,1605,1606,1608,1615,1634,1638,1640,1647,1648,1651,1677,1687,1690,1691,1693],restricted_docc:[0,1,2,1556,1567,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1693],restricted_uocc:[0,1,2,1556,1567,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1693],restructur:1653,restructuredtext:[1626,1657],result:[0,2,11,13,14,25,76,84,99,125,127,142,147,221,299,305,306,307,322,323,424,494,523,539,556,578,626,696,781,1015,1107,1110,1113,1115,1116,1125,1130,1134,1135,1136,1192,1202,1302,1360,1387,1556,1567,1579,1588,1591,1592,1594,1595,1604,1605,1606,1607,1608,1615,1617,1619,1620,1624,1626,1630,1637,1639,1643,1647,1649,1650,1651,1653,1659,1666,1672,1673,1677,1678,1682,1683,1684,1685,1687,1689,1690,1691,1693],resum:1671,retain:[87,386,420,421,462,469,572,754,931,982,1106,1107,1108,1109,1113,1116,1120,1124,1130,1147,1556,1589,1594,1598,1608,1617,1620,1692],retent:[87,1567,1691],retriev:[1650,1666,1673,1682],return_arrai:105,return_atomlist:8,return_dict:105,return_histori:[322,323,1649],return_molecul:105,return_total_data:1643,return_wfn:[11,296,299,300,302,305,306,307,308,311,312,318,321,322,323,1601,1602,1615,1618,1621,1624,1640,1643,1648,1649,1677,1681,1686,1690,1693],returnvalu:1658,reus:[305,306,307,410,1106,1556,1567,1592,1594,1608,1621,1677,1691,1692],rev:[1567,1587,1630,1635,1691],revamp:105,revb3lyp:[299,322,323,1547,1550,1552,1555,1609,1615,1649],revers:[779,1116,1556],review:[1601,1619,1630,1636,1637,1663,1677,1686,1693],revis:[299,322,323,1544,1547,1549,1550,1552,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32,1556,1561,1567,1583,1587,1589,1592,1594,1595,1600,1604,1605,1606,1607,1608,1610,1611,1612,1615,1617,1619,1620,1621,1624,1625,1630,1637,1638,1640,1645,1647,1648,1649,1650,1651,1652,1655,1657,1658,1659,1666,1672,1673,1677,1678,1681,1682,1684,1685,1686,1687,1688,1691,1692,1693],seed:[430,1107,1556],seed_atom:105,seek:[86,1136,1509,1511,1556,1591,1600,1606,1607,1690],seem:[652,732,1113,1116,1556,1591,1616,1659,1686,1687,1688],seen:[1591,1658,1666,1677,1681,1693],segment:[545,1113,1556],seidl:1630,sekino:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],select:[0,2,13,318,387,397,437,476,500,532,563,740,779,820,1106,1107,1109,1110,1113,1116,1136,1393,1420,1471,1556,1583,1590,1591,1594,1600,1606,1607,1610,1620,1623,1634,1639,1640,1644,1647,1651,1658,1677,1686,1687],select_mp3:1658,selector:1607,self:[1,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,25,26,27,28,29,38,61,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,80,81,84,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,122,124,125,126,127,128,129,130,134,135,136,137,138,139,140,141,142,143,144,145,146,147,270,299,319,320,322,323,329,330,529,653,1113,1116,1136,1525,1542,1556,1600,1605,1606,1608,1610,1611,1615,1623,1626,1630,1639,1646,1649,1659,1671,1675,1678,1687],sem:[0,350,757,779,783,1104,1116,1556,1606],sem_maxit:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],semi:[1567,1687,1691],semicanon:[0,1,2,384,619,1113,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],semicanonic:[14,84,125,127,142,1567,1607,1691],semicanonical_orb:13,semicolon_separ:2,semidefinit:99,semiloc:1610,semtest:[757,1116,1556,1606],send:1617,sens:[0,827,1116,1556,1595,1628,1650,1657],sensibl:[105,1595,1608,1623],sensit:[1077,1126,1556,1604,1621,1640,1681,1683],sent:[1560,1595,1617],separ:[0,8,92,101,105,299,336,516,556,571,615,626,656,782,813,1021,1111,1113,1116,1126,1132,1136,1273,1399,1417,1418,1556,1567,1591,1595,1605,1608,1614,1615,1617,1619,1628,1631,1634,1648,1650,1651,1652,1655,1677,1681,1682,1686,1687,1691,1692,1693],seper:[135,1567,1691],seperman:1591,septemb:[1012,1124,1556,1591,1620],seq1:[304,315],seq2:315,sequenc:[289,1567,1583,1592,1600,1657,1673,1691],sequenti:[289,525,658,1113,1556,1592],seri:[99,305,306,307,322,323,328,525,807,810,1113,1116,1556,1604,1606,1607,1608,1610,1619,1620,1621,1649,1677,1687,1693],serial:[99,105,145,1567,1620,1691],serif:1591,serv:[1,332,1567,1614,1637,1681,1691],serverdata:313,servic:1635,session:[1567,1600,1681,1691],set:[0,2,4,8,11,13,14,18,20,25,65,67,71,72,73,74,77,84,86,87,88,92,93,95,99,101,102,105,106,109,111,112,113,114,119,122,124,125,127,135,136,139,142,144,145,147,169,188,197,204,208,225,226,227,229,233,234,243,245,251,252,253,254,257,270,285,288,289,296,299,300,302,305,306,307,308,311,312,318,321,322,323,328,332,333,334,335,336,339,410,428,528,532,536,541,542,545,547,554,558,560,564,569,571,583,599,603,605,606,609,613,615,616,619,620,627,631,634,639,640,644,646,651,660,668,700,710,713,756,773,781,807,837,838,844,845,867,868,876,880,895,903,947,948,949,1018,1020,1064,1065,1075,1102,1106,1107,1113,1115,1116,1117,1118,1119,1122,1125,1126,1128,1129,1130,1131,1133,1134,1135,1136,1137,1140,1145,1174,1198,1201,1209,1218,1228,1252,1253,1277,1323,1334,1342,1343,1350,1382,1383,1388,1390,1459,1475,1519,1547,1550,1552,1555,1556,1563,1564,1567,1568,1570,1579,1580,1588,1589,1590,1594,1595,1598,1600,1601,1602,1603,1604,1605,1606,1607,1608,1609,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1628,1630,1631,1632,1633,1634,1635,1636,1638,1639,1640,1641,1644,1645,1646,1647,1648,1649,1650,1652,1654,1655,1658,1659,1666,1667,1672,1673,1677,1678,1680,1682,1686,1687,1688,1689,1690,1691,1692,1693],set_aa_int_nam:90,set_ab_int_nam:90,set_active_frag:105,set_alpha:[80,95],set_ansatz:[117,126,143],set_ao_cor:26,set_arrai:[11,13,14,25,84,112,125,127,142,147],set_array_vari:[11,13,14,25,84,125,127,142,147,1614],set_atomic_fit_bas:128,set_basis_all_atom:105,set_basis_by_label:105,set_basis_by_numb:105,set_basis_by_symbol:105,set_basisset:[11,13,14,25,84,102,125,127,142,147,1686],set_bb_int_nam:90,set_bibtex:67,set_block:[99,145],set_bool:112,set_c_alpha:135,set_c_omega:135,set_c_os_alpha:135,set_c_ss_alpha:135,set_ci_guess:13,set_cit:[67,80,95,135],set_com:105,set_connect:105,set_current_modul:112,set_cutoff:[92,101],set_d:144,set_da_ao:110,set_da_mo:110,set_da_so:110,set_db_ao:110,set_db_mo:110,set_db_so:110,set_debug:[128,144],set_default_namespac:[86,1686],set_default_path:[87,1617],set_delta:6,set_density_cutoff:[80,95],set_density_toler:135,set_deriv:[7,117,126,135,143],set_deriv_density_backtransform:61,set_descript:[67,80,95,135],set_do_j:[92,101],set_do_k:[92,101],set_do_vv10:135,set_do_wk:[92,101],set_doubl:112,set_dpd_id:90,set_dpd_int_fil:90,set_energi:[11,13,14,25,84,125,127,142,147],set_external_cpscf_perturb:[14,84,125,127,142],set_external_potenti:[11,13,14,25,84,125,127,142,147],set_frequ:[11,13,14,25,84,125,127,142,147],set_full_geometri:105,set_geometri:[105,1682],set_gga:[80,95],set_ghost_frag:105,set_global_opt:[1650,1658],set_global_option_python:1687,set_grac_alpha:135,set_grac_beta:135,set_grac_shift:135,set_gradi:[11,13,14,25,84,125,127,142,147],set_hessian:[11,13,14,25,84,125,127,142,147],set_ignore_refer:61,set_input_units_to_au:105,set_int:112,set_jk:[14,84,125,127,142],set_keep_dpd_so_int:90,set_keep_ht_int:90,set_keep_iwl_so_int:90,set_lagrangian:[11,13,14,25,84,125,127,142,147],set_legacy_frequ:[11,13,14,25,84,125,127,142,147],set_loc:1650,set_local_opt:[1650,1658],set_lock:135,set_lsda_cutoff:[80,95],set_mass:105,set_max_point:135,set_memori:[26,90,92,101,1677,1681],set_memory_byt:1681,set_meta:[80,95],set_meta_cutoff:[80,95],set_method:26,set_mo_cor:26,set_modul:[11,13,14,25,84,125,127,142,147],set_module_opt:[1677,1681],set_molecular_charg:[105,1687],set_multipl:[105,299,1615,1687],set_nam:[11,13,14,25,67,80,84,95,105,125,127,135,142,147],set_nthread:26,set_nuclear_charg:105,set_num_thread:1617,set_nvec:12,set_omega:[80,92,95,101],set_omega_alpha:[92,101],set_omega_beta:[92,101],set_omp_nthread:[92,101],set_opt:[288,1677,1681,1690],set_orbit:[13,90],set_output_fil:[1677,1690],set_param:[18,77],set_paramet:[80,95],set_pid:86,set_point:[117,126,143],set_point_group:105,set_postscf_density_label:74,set_print:[11,13,14,25,84,90,92,101,102,125,127,128,142,144,147],set_proven:105,set_psio:90,set_read_glob:112,set_reference_wavefunct:[11,13,14,25,84,125,127,142,147],set_sad_basisset:[14,84,125,127,142],set_sad_fitting_basisset:[14,84,125,127,142],set_scalar_vari:[11,13,14,25,84,125,127,142,147],set_schwarz_cutoff:26,set_so_tei_fil:90,set_specific_path:[87,1617],set_specific_retent:[87,1617],set_str:112,set_str_i:112,set_tei_already_presort:90,set_titl:[110,137],set_tpdm_already_presort:90,set_tpdm_presort:61,set_tweak:95,set_unit:105,set_vari:[11,13,14,25,84,105,125,127,142,147,1614,1672,1683],set_vv10_b:135,set_vv10_c:135,set_wcombin:[92,101],set_write_dpd_so_tpdm:90,set_x_alpha:135,set_x_beta:135,set_x_omega:135,setabl:[1567,1691],setenv:[1591,1600,1617],setnam:73,settl:[1635,1687],setup:[1591,1598,1617,1637],sever:[0,2,105,289,890,1066,1119,1126,1544,1556,1567,1583,1586,1588,1592,1595,1600,1602,1603,1604,1605,1606,1607,1608,1610,1617,1620,1623,1628,1630,1635,1637,1638,1639,1647,1651,1658,1664,1677,1684,1686,1687,1691,1693],sextupl:[299,1615,1641,1642],sf1:[1567,1691],sf4:[1567,1691],sf_restrict:[0,1,2,1556,1583,1586,1588,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651,1652,1654,1655,1656,1657,1658,1659,1660,1662,1664,1665,1666,1669,1670,1671,1672,1674,1675,1676,1678,1681,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1693],sfree:[632,1113,1556],sfx2c:[1567,1691],sg0:[1136,1415,1556],sg1:[1136,1415,1556,1563,1608],sgi:[530,1113,1556],shall:0,shallow_copi:[11,13,14,25,84,125,127,142,147],sham:[14,84,125,127,142,318,1587,1608,1640,1659,1686,1687],shannon:[1654,1655],shannonhouck:1654,shape:[99,145,1544,1604,1646,1687],share:[86,188,1583,1586,1588,1591,1595,1598,1600,1601,1602,1604,1610,1613,1614,1616,1617,1619,1622,1624,1630,1631,1632,1633,1634,1635,1652,1657,1658,1683,1684,1688],shared_object:[86,87],shared_ptr:[1659,1666,1670],sharedmatrix:[11,70,1666],shaw:[1587,1626,1629],shebang:1591,shell:[0,1,2,4,8,65,68,71,72,81,93,102,106,109,111,114,119,122,124,139,140,141,541,580,583,615,631,636,650,807,811,1041,1116,1126,1129,1136,1142,1143,1488,1556,1567,1583,1586,1588,1590,1591,1592,1594,1595,1598,1599,1600,1601,1602,1604,1605,1606,1607,1608,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1628,1629,1630,1631,1632,1633,1634,1635,1637,1638,1640,1641,1643,1644,1646,1647,1648,1649,1650,1651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Ab Initio Polarization Propagator","Interface to adcc by M. F. Herbst and M. Scheurer","Adding Test 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title>","<no title>","<no title>","<no title>","<no title>","<no title>","<no title>","<no title>","<no title>","<no title>","<no title>","Keywords by Alpha","Keywords by Module","Physical Constants","<no title>","PSIOH Intermediate Files","PSI Variables by Module","ADCC","BRIANQC","CFOUR","CHEMPS2","COOKBOOK","<no title>","DFTD3","DKH","ERD","GCP","GDMA","GPU_DFCC","JSON","LIBEFP","MRCC","PCMSOLVER","PSI4NUMPY","PYTHON","SIMINT","SNSMP2","V2RDM_CASSCF","Basis Sets","Basis Sets by Element","Auxiliary Basis Sets","Basis Sets by Family","Bibliography","Interface to the BrianQC GPU module by the BrianQC team","Build & Run FAQ","Obtaining PSI4","Compiling and Installing from Source","Complete Basis Set","<no title>","CC: Coupled Cluster Theory","Interface to CFOUR by J. Stanton & J. Gauss","<no title>","<no title>","Interface to CheMPS2 by S. Wouters","Code style conventions","Conda Binary Distribution","Interface to CPPE by M. Scheurer","Generation of Cube Files \u2014 cubeprop()","Customization: Adding Simple Extensions","Database \u2014 database()","DCT: Density Cumulant Theory","CI: Configuration Interaction","DF-MP2: Density-Fitted 2nd-Order M\u00f8ller\u2013Plesset Perturbation Theory","DFT: Density Functional Theory","DFT Functionals","Interface to DFTD3 by S. Grimme","DFT-NL","Spectroscopic Constants for Diatomics","Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess","Updating the PSI4 Users\u2019 and Programmers\u2019 Manual","Single-Point Energy \u2014 energy()","Interface to ERD by N. Flocke and V. Lotrich","Installation and Runtime Configuration","Interface to programs through FCHK files \u2014 fchk()","F/I-SAPT: Functional Group and/or Intramolecular SAPT","FNOCC: Frozen natural orbitals for CCSD(T), QCISD(T), CEPA, and MP4","Harmonic Vibrational Analysis and Visualization of Normal Modes \u2014 frequency() and hessian()","Interface to gau2grid by D. G. A. Smith","Interface to gCP by S. Grimme","Interface to GDMA Distributed Multipole Analysis by A. J. Stone \u2014 gdma()","PSI Variables by Alpha","PSI4: Open-Source Quantum Chemistry","A PSI4 Tutorial","Function Intercalls","Interfaces: Enhancing PSI4 Capabilities","Introduction","Interface to LIBEFP by I. Kaliman","Interface to Libint by E. Valeev","Interface to Libxc by M. A. L. Marques","Adding Add-Ons","Git, Versioning","Managing: Git, Conda, CMake and all that","Release Procedures","MCSCF: Multi-Configurational Self-Consistent-Field","Theoretical Methods: SCF to FCI","Interface to Molden \u2014 molden()","Interface to MRCC by M. K\u00e1llay","<no title>","Basis Set Superposition Corrections","Notes on Options","Notes on Options","Interface to NumPy","OCC: Orbital-Optimized Coupled-Cluster and M\u00f8ller\u2013Plesset Perturbation Theories","Evaluation of One-Electron Properties \u2014 oeprop()","Geometry Optimization \u2014 optimize() and gradient()","LibOptions: globals, locals, has_changed and all that","Geometry Optimization","Interface to PCMSolver by R. Di Remigio","PEP1: Proposing PsiPEP for PSI4","Psi4FockCI: A General Fock-Space CI For Spin-Flip And IP/EA","Spin-Network-Scaled MP2 (SNS-MP2) by D. E. Shaw","Plugin v2rdm_casscf by A. E. DePrince","Creating New Plugins","Adding Methods to Driver","Linear Algebra in PSI4","Community Code of Conduct","Programming with the Core Libraries","Debugging and Profiling","Programmers FAQ","Integrating New Features into PSI4","Where to Get Help","Integrals in PSI4","Introduction to Programming in PSI4","Adding New Code to PSI4","Setting Up Your Development Environment","C++ Style","Python Style","General layout of the core: where new C++ code should live","Ways to Add Code: Psi4NumPy, Plugins, Full Integration","Welcome to New Programmers","Property","PSI4 API: Linking C++ and Python","PsiAPI Tutorial: Using Psi4 as a Python Module","PSIMRCC Implementation of Mk-MRCC Theory","PsiPEP: Plans and Practices to Organize PSI4","Psithon Functions: Invoking a Calculation","Psithon: Structuring an Input File","Molecule and Geometry Specification","Defining a Method Alias","Creating a Database","Scalar relativistic Hamiltonians","SAPT: Symmetry-Adapted Perturbation Theory","HF: Hartree\u2013Fock Theory","Interface to SIMINT by B. Pritchard","Embarrassing Parallelism","TDSCF: Time-dependent Hartree\u2013Fock and density-functional theory","Test Suite and Sample Inputs","Vibrational and Thermochemical Analysis","Psithon Tutorial: Using PSI4 as an Executable"],titleterms:{"2nd":1607,"3rc1":1637,"case":2,"class":[1670,1676],"default":[1546,1585,1644,1687],"final":[181,1637],"function":[80,1547,1548,1549,1551,1552,1553,1554,1586,1595,1608,1609,1619,1628,1670,1676,1680,1690],"import":[1635,1659],"k\u00e1llai":1641,"long":[1553,1609],"m\u00f8ller":[1607,1647],"new":[1637,1657,1664,1666,1668,1670,1672,1674],"null":1670,"return":1681,Adding:[2,1603,1634,1658,1668],And:1654,For:1654,One:1648,Ons:1634,PBS:[1591,1617],R4S:[821,1116],SCS:1609,SNS:1655,The:[1614,1666,1674,1686],UKS:1136,Use:1608,Useful:1600,Using:[1588,1601,1652,1657,1665,1666,1677,1693],_py_falsestruct:1591,a24:[1544,1604],a24alt:[1544,1604],a_ras3_max:[728,1116],abcd:[381,419,467,490,1106,1107,1109,1110],absorpt:1690,access:1621,acen:[1544,1604],activ:[285,1019,1126],active_nat_orb:[982,1124],actual:1591,adapt:[1630,1686],adc:[0,148,1104,1521,1630],adcc:[0,1,1562],add:[1591,1634,1673],add_auxiliary_bond:[1131,1206],addit:1619,address:1666,advanc:[1608,1620,1647,1682,1686],ael:[360,1105],after:1591,aio_cphf:[1135,1332,1686],aio_df_int:[1135,1333,1686],algebra:[1630,1659],algorithm:[693,1115,1116,1131,1136,1605,1608,1687],alia:1683,alias:1592,all:[1609,1636,1650],allow:1648,alpha:[1556,1625],altern:[1116,1644],ana:1600,anaconda:1591,analysi:[1619,1621,1624,1677,1687,1692,1693],analyt:1605,analyz:[382,491,1106,1110],ancestor:286,angular:1591,angularmomentumint:4,annot:1635,annual:1637,anticip:1637,ao_basi:[361,383,468,512,694,1105,1106,1109,1111,1115],aoshellcombinationsiter:3,api:1676,appendic:341,appli:1599,approach:1657,approv:1591,approxim:[1620,1686],arbitrari:1606,arrai:1646,array_vari:[149,150],ascii:1635,assembl:1637,atom:1682,author:1637,auto:1670,auxiliari:[1546,1560,1585],auxiliary_bond_factor:[1131,1207],avail:[0,1547,1548,1549,1551,1552,1553,1554,1559,1584,1586,1591,1604,1609,1630,1644,1651,1687],avg_stat:[729,1116],avg_weight:[730,1116],avoid:1673,b_ras3_max:[731,1116],bakerjcc93:[1544,1604],bakerjcc96:[1544,1604],banner:287,base:1659,basi:[341,844,1102,1118,1128,1135,1136,1334,1382,1546,1559,1583,1584,1585,1586,1591,1592,1620,1643,1648,1681,1685,1686],basic:[1544,1594,1604,1606,1620,1638,1646,1647,1648,1651,1677,1686,1693],basis_guess:[1136,1383],basis_help:288,basis_relativist:[1020,1126,1685],basisext:6,basisfunct:7,basisset:8,bbi:[1544,1604],bccd_maxit:[384,1106],be_quiet:151,befor:1637,bench12:[1544,1604],bench:[1021,1126],benchmark_blas1:152,benchmark_blas2:153,benchmark_blas3:154,benchmark_disk:155,benchmark_integr:156,benchmark_math:157,bendazzoli:[732,1116],bibliographi:1587,binari:[1589,1590,1600,1657],bla:[1591,1659],block:1666,blockopoint:9,bodi:1620,bond:[1682,1686],border:[1133,1275,1601],border_n_redist:[1133,1276,1601],border_redist_ord:[1133,1277,1601],border_redist_pol:[1133,1278,1601],border_rmin:[1133,1279,1601],border_rmin_unit:[1133,1280,1601],border_typ:[1133,1281,1601],bot:1671,boysloc:10,bra:1666,branch:1637,brianqc:[1563,1588],brianqc_en:[1022,1126,1588],broken:1687,brueckner_maxit:[983,1124],brueckner_orbs_r_converg:[385,1106,1594],bsvec:5,buffer:1666,bug:1665,build:[1,1588,1589,1591,1598,1601,1613,1616,1622,1624,1631,1632,1633,1634,1637,1652,1688],built:[0,1583,1588],bump:1635,cachelevel:[342,362,386,420,462,469,492,513,695,1104,1105,1106,1107,1108,1109,1110,1111,1115,1130,1147,1594],cachetyp:[387,421,1106,1107,1594],calc_s_squar:[733,1116],calcul:[0,1594,1677,1680,1687,1693],call:1659,cannot:1635,canonicalize_active_favg:[1078,1127],canonicalize_inactive_favg:[1079,1127],capabl:[0,1591,1594,1598,1629,1630,1644,1647,1648],cart_hess_read:[1131,1208],cbs:289,cc3_follow_root:[422,1107],cc_a_ras3_max:[735,1116],cc_b_ras3_max:[736,1116],cc_diis_max_vec:[857,1119,1130,1148],cc_diis_min_vec:[858,1119,1130,1149],cc_ex_level:[737,1116],cc_fix_extern:[738,1116],cc_fix_external_min:[739,1116],cc_lambda:[859,1119],cc_macro:[740,1116],cc_maxit:[860,1119,1130,1150],cc_mix:[741,1116],cc_num_thread:[388,423,519,1106,1107,1112,1134,1294],cc_os_scal:[389,1106],cc_ras34_max:[742,1116],cc_ras3_max:[743,1116],cc_ras4_max:[744,1116],cc_scale_o:[984,1124,1620],cc_scale_ss:[985,1124,1620],cc_ss_scale:[390,1106],cc_time:[986,1124,1620],cc_type:[1023,1126],cc_update_ep:[745,1116],cc_val_ex_level:[746,1116],cc_variat:[747,1116],cc_vecs_read:[748,1116],cc_vecs_writ:[749,1116],ccd_e_converg:[1135,1335],ccd_maxit:[1135,1336],ccd_t_converg:[1135,1337],ccdensiti:[158,1105],ccenergi:[159,1106,1522],cceom:[160,1107],cchbar:[161,1108],ccl_energi:[1130,1151],cclambda:[162,1109],cclr:1594,ccrespons:[163,1110],ccsd:1620,cctransort:[164,1111],cctripl:[165,1112],ccwavefunct:11,cdsalc:15,cdsalclist:16,center:1686,cepa:1620,cepa_level:[987,1124,1620],cepa_no_singl:[988,1124,1620],cepa_os_scal:[1130,1152],cepa_sos_scal:[1130,1153],cepa_ss_scal:[1130,1154],cepa_typ:[1130,1155],cfour:[1113,1523,1564,1595],cfour_abcdtyp:[523,1113],cfour_active_orbi:[524,1113],cfour_anh_algorithm:[525,1113],cfour_anh_deriv:[526,1113],cfour_anh_steps:[527,1113],cfour_anh_symmetri:[528,1113],cfour_anharmon:[529,1113],cfour_ao_ladd:[530,1113],cfour_av_scf:[531,1113],cfour_basi:[532,1113],cfour_bruck_conv:[533,1113],cfour_brueckn:[534,1113],cfour_cache_rec:[535,1113],cfour_calc_level:[536,1113],cfour_cc_conv:[537,1113],cfour_cc_expord:[538,1113],cfour_cc_extrapol:[539,1113],cfour_cc_maxcyc:[540,1113],cfour_cc_program:[541,1113],cfour_charg:[542,1113],cfour_cis_conv:[543,1113],cfour_continuum:[544,1113],cfour_contract:[545,1113],cfour_converg:[546,1113],cfour_coordin:[547,1113],cfour_core_orbit:[548,1113],cfour_cphf_conv:[549,1113],cfour_cphf_maxcyc:[550,1113],cfour_curvilinear:[551,1113],cfour_dboc:[552,1113],cfour_dct:[553,1113],cfour_deriv_level:[554,1113],cfour_diff_typ:[555,1113],cfour_dropmo:[556,1113],cfour_ecp:[557,1113],cfour_eigenvector:[558,1113],cfour_el_anharm:[559,1113],cfour_eom_nonit:[560,1113],cfour_estate_conv:[561,1113],cfour_estate_maxcyc:[562,1113],cfour_estate_prop:[563,1113],cfour_estate_sym:[564,1113],cfour_estate_tran:[565,1113],cfour_eval_hess:[566,1113],cfour_excit:[567,568,1113],cfour_fc_field:[569,1113],cfour_fd_calctyp:[570,1113],cfour_fd_irrep:[571,1113],cfour_fd_project:[572,1113],cfour_fd_steps:[573,1113],cfour_fd_usegroup:[574,1113],cfour_file_recsiz:[575,1113],cfour_file_strip:[576,1113],cfour_finite_perturb:[577,1113],cfour_fock:[578,1113],cfour_freq_algorithm:[579,1113],cfour_frozen_cor:[580,1113],cfour_frozen_virt:[581,1113],cfour_gamma_abcd:[582,1113],cfour_genbas_1:[583,1113],cfour_genbas_2:[584,1113],cfour_genbas_3:[585,1113],cfour_genbas_4:[586,1113],cfour_geo_conv:[587,1113],cfour_geo_maxcyc:[588,1113],cfour_geo_maxstep:[589,1113],cfour_geo_method:[590,1113],cfour_giao:[591,1113],cfour_grid:[592,1113],cfour_guess:[593,1113],cfour_hbar:[594,1113],cfour_hfstabl:[595,1113],cfour_incor:[596,1113],cfour_input_mrcc:[597,1113],cfour_integr:[598,1113],cfour_joda_print:[599,1113],cfour_lineq_conv:[600,1113],cfour_lineq_maxci:[601,1113],cfour_lineq_typ:[602,1113],cfour_lock_orbocc:[603,1113],cfour_maxstep:[604,1113],cfour_mem_unit:[605,1113],cfour_memory_s:[606,1113],cfour_method:[607,1113],cfour_mrcc:[608,1113],cfour_multipl:[609,1113],cfour_nacoupl:[610,1113],cfour_negev:[611,1113],cfour_newnorm:[612,1113],cfour_nonhf:[613,1113],cfour_ntop_tamp:[614,1113],cfour_occup:[615,1113],cfour_omp_num_thread:[616,1113],cfour_open:[617,1113],cfour_opt_maxcyc:[618,1113],cfour_orbit:[619,1113],cfour_pert_orb:[620,1113],cfour_point:[621,1113],cfour_print:[622,1113],cfour_prop:[624,1113],cfour_prop_integr:[623,1113],cfour_qrhf_gener:[625,1113],cfour_qrhf_orbit:[626,1113],cfour_qrhfgu:[627,1113],cfour_raman_int:[628,1113],cfour_raman_orb:[629,1113],cfour_rdo:[630,1113],cfour_refer:[631,1113],cfour_relativist:[632,1113],cfour_relax_den:[633,1113],cfour_res_raman:[634,1113],cfour_restart_cc:[635,1113],cfour_rot_evec:[636,1113],cfour_save_int:[637,1113],cfour_scale_on:[638,1113],cfour_scf_conv:[639,1113],cfour_scf_damp:[640,1113],cfour_scf_expord:[641,1113],cfour_scf_expstart:[642,1113],cfour_scf_extrapol:[643,1113],cfour_scf_maxcyc:[644,1113],cfour_sd_field:[645,1113],cfour_spher:[646,1113],cfour_spin_flip:[647,1113],cfour_spin_orbit:[648,1113],cfour_spin_sc:[649,1113],cfour_spinrot:[650,1113],cfour_subgroup:[651,1113],cfour_sym_check:[652,1113],cfour_symmetri:[653,1113],cfour_t3_extrapol:[654,1113],cfour_tamp_sum:[655,1113],cfour_thermochemistri:[656,1113],cfour_trans_inv:[657,1113],cfour_treat_pert:[658,1113],cfour_uij_threshold:[659,1113],cfour_unit:[660,1113],cfour_update_hessian:[661,1113],cfour_vibr:[662,1113],cfour_vtran:[663,1113],cfour_xfield:[664,1113],cfour_xform_tol:[665,1113],cfour_yfield:[666,1113],cfour_zfield:[667,1113],chang:1637,charact:1635,charactert:17,charg:1686,check_iwl_file_from_scf_typ:290,chemistri:1626,chemps2:[1565,1598],choleski:[861,1119],cholesky_toler:[862,989,1119,1124,1136,1384,1620],choos:1591,ci_dii:[1080,1127],ci_file_start:[750,1116],ci_maxit:[751,1116,1606],ci_num_thread:[752,1116],ci_typ:[1024,1126],ciblks_print:[753,1116],circular:1690,cis_amplitude_cutoff:[669,1114],cite:1630,civector:12,ciwavefunct:13,clang:1599,clean:166,clean_opt:167,clean_tim:168,clean_vari:169,clone:1590,close_outfil:170,cluster:[1116,1594,1606,1620,1630,1647],cmake:[1591,1636],code:[0,1589,1590,1591,1599,1635,1660,1668,1672,1673],codebas:[1614,1635],collapse_s:[754,1116],collapse_with_last:[424,1107],collapse_with_last_cc3:[425,1107],collect:1637,command:[1591,1600,1617],comment:1653,commit:1637,commun:[1660,1674],compact:1591,compare_fchkfil:291,compare_fcidump:292,compil:[1591,1600,1657],complet:[1592,1672],complex_toler:[426,1107],compon:[1588,1647],comput:[1606,1638,1686],comput_s2:[863,1119],compute_mp4_tripl:[990,1124,1620],compute_tripl:[991,1124,1620],conda:[1590,1591,1600,1636,1637,1657],conduct:1660,configur:[1,1589,1591,1598,1601,1606,1613,1616,1617,1620,1622,1624,1630,1631,1632,1633,1638,1652,1688],conflict:1591,consecutive_backstep:[1131,1209],consist:1638,constant:[1558,1612,1681],constrain:1651,construct:1630,consum:1672,contain:1600,continuum:1652,contribut:1599,control:[1113,1131,1136,1681,1686],convent:[1599,1647],converg:[1131,1136,1647,1651,1687],convergenceerror:268,cookbook:1566,coordin:[1131,1651,1682],copy_file_from_scratch:293,copy_file_to_scratch:294,copyright:1637,core:[1544,1583,1604,1621,1635,1659,1661,1672,1676,1687],corr_ansatz:[1134,1295],corr_ccsd_t:[1134,1296],corr_charg:[1134,1297],corr_multp:[1134,1298],corr_wfn:[1134,1299],correct:[1549,1553,1608,1609,1610,1630,1643,1677,1693],correlationfactor:18,correlationt:19,counterpois:[1677,1693],coupl:[1116,1134,1300,1594,1606,1620,1630,1647],coupled_induct:[1135,1338,1686],coupling_term:[1134,1301],coval:1682,covalent_connect:[1131,1210],cphf:1114,cphf_mem_safety_factor:[670,1114],cphf_task:[671,1114],cppe:1601,crai:1591,creat:[1635,1657,1684],create_plugin:295,criteria:[1651,1687],csxerror:267,ctest:1591,cube:[1602,1619],cubeprop:[296,1602],cubeprop_basis_funct:[1025,1126,1602],cubeprop_filepath:[1026,1126,1602],cubeprop_isocontour_threshold:[1027,1126],cubeprop_orbit:[1028,1126,1602],cubeprop_task:[1029,1126,1602],cubeproperti:20,cubic_basis_toler:[951,1030,1123,1126],cubic_block_max_point:[952,1031,1123,1126],cubic_grid_overag:[953,1032,1123,1126,1602],cubic_grid_spac:[954,1033,1123,1126,1602],cuhf:14,cumul:[1605,1630],current:[1594,1648],curv:1608,custom:1603,cutoff:[864,1119,1130,1156],cutoff_amps_print:[0,1,343,1104],d_converg:[955,1081,1123,1127,1135,1136,1339,1385,1686],damp_induc:[1133,1282],damp_multipol:[1133,1283],damping_converg:[1136,1386],damping_factor_induc:[1133,1284],damping_factor_multipol:[1133,1285],damping_percentag:[696,1115,1134,1136,1302,1387],dasum:21,data:1646,databas:[1604,1682,1684],daxpi:22,dcopi:23,dct:[171,1115,1524,1605,1630],dct_function:[697,1115],dct_guess:[698,1115],dct_type:[699,1115],ddot:24,deal:1651,debug:[363,672,1034,1105,1114,1126,1589,1591,1662,1686],declar:[1650,1670],decontract:1583,defin:[1583,1683],del_array_vari:172,del_scalar_vari:173,del_vari:174,delete_tei:[514,1111],denominator_algorithm:[1135,1340,1686],denominator_delta:[1135,1341,1686],densiti:[1116,1598,1605,1607,1608,1620,1630,1666,1690],depend:[1589,1591,1690],deprinc:1656,deriv:[61,1670],derivcalctyp:62,dertyp:[933,1035,1121,1126],detail:[1591,1595,1600,1641],detci:[175,1116,1525,1606],detci_freeze_cor:[755,1116],dev:1600,develop:[1657,1669,1673],df_basis_cc:[992,1036,1124,1126,1620],df_basis_dct:[700,1115],df_basis_elst:[1135,1342,1686],df_basis_ep2:[838,1117],df_basis_guess:[1136,1388],df_basis_mcscf:[756,1116],df_basis_mp2:[845,1118],df_basis_sad:[1136,1389],df_basis_sapt:[1135,1343,1686],df_basis_scf:[673,1114,1136,1390],df_bump_r0:[1136,1391],df_bump_r1:[1136,1392],df_domain:[1136,1393],df_fitting_condit:[1136,1394],df_ints_io:[846,1118,1136,1395],df_ints_num_thread:[847,1118,1136,1396],df_metric:[1136,1397],df_scf_guess:[1136,1398],df_theta:[1136,1399],dfcc:[993,1124,1620],dfep2:1117,dfep2wavefunct:25,dfhelper:26,dfmp2:[176,1118,1526],dfmp2_mem_factor:[848,1118],dfmp2_p2_toler:[849,1118],dfmp2_p_toler:[850,1118],dfocc:[177,1119,1527,1647],dfscf:1136,dfsomcscf:27,dft:[1135,1136,1547,1608,1609,1611,1686],dft_alpha:[1136,1400],dft_alpha_c:[1136,1401],dft_basis_toler:[1136,1402],dft_block_max_point:[1136,1403],dft_block_max_radiu:[1136,1404],dft_block_min_point:[1136,1405],dft_block_schem:[1136,1406],dft_bs_radius_alpha:[1136,1407],dft_density_toler:[1136,1408],dft_dispersion_paramet:[1136,1409],dft_grac_alpha:[1136,1410],dft_grac_beta:[1136,1411],dft_grac_c_func:[1136,1412],dft_grac_shift:[1136,1413],dft_grac_x_func:[1136,1414],dft_grid_nam:[1136,1415],dft_nuclear_schem:[1136,1416],dft_omega:[1136,1417],dft_omega_c:[1136,1418],dft_pruning_alpha:[1136,1419],dft_pruning_schem:[1136,1420],dft_radial_point:[1136,1421],dft_radial_schem:[1136,1422],dft_spherical_point:[1136,1423],dft_spherical_schem:[1136,1424],dft_v2_rho_cutoff:[1136,1425],dft_vv10_b:[1136,1426],dft_vv10_c:[1136,1427],dft_vv10_postscf:[1136,1428],dft_vv10_radial_point:[1136,1429],dft_vv10_rho_cutoff:[1136,1430],dft_vv10_spherical_point:[1136,1431],dft_weights_toler:[1136,1432],dftd3:[1568,1610],dftd3error:269,dftensor:29,dftgrid:28,dgbmv:30,dgeev:31,dgemm:32,dgemv:33,dger:34,dgetr:37,dgetrf:35,dgetri:36,diag_method:[757,1116,1606],diagon:1116,diagonal_ccsd_t:[1134,1303],diagonalize_heff:[1134,1304],diagonalizeord:63,diagram:1676,diagrammat:1630,diatom:1612,dichroism:1690,die_if_not_converg:[1037,1126],differ:1619,diffus:1586,dii:[391,470,493,758,1082,1106,1109,1110,1116,1127,1136,1433],diis_freq:[759,1116],diis_max_vec:[701,760,994,1083,1115,1116,1124,1127,1130,1134,1136,1157,1305,1434,1620],diis_min_vec:[702,761,1115,1116,1130,1136,1158,1435],diis_rms_error:[1136,1436],diis_start:[1134,1136,1306,1437],diis_start_converg:[703,1115],diis_start_it:[762,1116],diismanag:38,dimens:[64,1659],dipmom:[763,995,1116,1124,1606,1620],dipoleint:65,dir:[1590,1635],direct:[1651,1670],directori:[1591,1634,1657],disksomcscf:66,disp_siz:[945,1122],dispers:[67,1549,1608,1609,1610],distribut:[1600,1624,1634],distributed_matrix:[1136,1438],dkh:[1569,1613],dkh_order:[1038,1126,1613],dmrg:[178,1120,1528,1598,1630],dmrg_caspt2_calc:[908,1120,1598],dmrg_caspt2_imag:[909,1120,1598],dmrg_caspt2_ipea:[910,1120,1598],dmrg_caspt2_orb:[911,1120,1598],dmrg_dii:[912,1120,1598],dmrg_diis_writ:[913,1120,1598],dmrg_excit:[914,1120,1598],dmrg_irrep:[915,1120,1598],dmrg_local_init:[916,1120,1598],dmrg_molden_writ:[917,1120,1598],dmrg_mps_write:[918,1120,1598],dmrg_multipl:[919,1120,1598],dmrg_opdm_ao_print:[920,1120,1598],dmrg_print_corr:[921,1120,1598],dmrg_scf_active_spac:[922,1120,1598],dmrg_scf_diis_thr:[923,1120,1598],dmrg_scf_grad_thr:[924,1120,1598],dmrg_scf_max_it:[925,1120,1598],dmrg_scf_state_avg:[926,1120,1598],dmrg_sweep_dvdson_rtol:[927,1120,1598],dmrg_sweep_energy_conv:[928,1120,1598],dmrg_sweep_max_sweep:[929,1120,1598],dmrg_sweep_noise_prefac:[930,1120,1598],dmrg_sweep_stat:[931,1120,1598],dmrg_unitary_writ:[932,1120,1598],dnrm2:39,do_ccd_disp:[1135,1344,1686],do_dii:[865,1119,1130,1159,1647],do_disp_exch_sinf:[1135,1345,1686],do_ind_exch_sinf:[1135,1346,1686],do_level_shift:[866,1119,1130,1160,1647],do_mbpt_disp:[1135,1347,1686],do_sc:[867,1119,1130,1161],do_singlet:[674,1114],do_so:[868,1119,1130,1162],do_third_ord:[1135,1348,1686],do_triplet:[675,1114],doc:1634,docc:[1039,1084,1126,1127,1659],document:1614,doubl:[1548,1609],doublet:179,dougla:1586,download:[1600,1637],dpotr:42,dpotrf:40,dpotri:41,driver:[1591,1650,1658,1676],drot:43,dsbmv:44,dscal:45,dswap:46,dsyev:47,dsymm:48,dsymv:49,dsyr2:51,dsyr2k:52,dsyr:50,dsyrk:53,dsysv:54,dtbmv:55,dtbsv:56,dtrmm:57,dtrmv:58,dtrsm:59,dtrsv:60,dual:1586,dun:1586,dynamic_level:[1131,1211],dynamic_variable_bind:297,e3_scal:[869,1119,1130,1163],e_converg:[392,427,704,764,870,996,1085,1106,1107,1115,1116,1119,1124,1127,1129,1130,1134,1135,1136,1138,1164,1307,1349,1439,1594,1620,1647,1686],ea_pol:[1130,1165],easi:[1677,1693],easier:[1600,1673],ecosystem:1637,ecp:[1583,1687],editor:1599,effect:[1136,1583,1687],efp:[1121,1529,1631],efp_disp:[934,1121],efp_disp_damp:[935,1121],efp_elst:[936,1121],efp_elst_damp:[937,1121],efp_exch:[938,1121],efp_ind:[939,1121],efp_ind_damp:[940,1121],efp_qm_elst:[941,1121],efp_qm_ind:[942,1121],ekt_ea:[1130,1166],ekt_ip:[871,1119,1130,1167],electricfieldint:71,electron:[1620,1648,1690],electrostaticint:72,element:[1559,1584],elementari:1617,els:1634,elsewher:1591,embarrass:1689,embed:1601,empiricaldispers:270,enabl:1588,end:1590,energi:[299,1615],energies_from_fcidump:298,energy_level_shift:[705,1115],enhanc:1629,ensure_bt_converg:[1131,1212],environ:[1617,1669],environment:1136,eom_guess:[428,1107,1594],eom_refer:[429,463,1107,1108],ep2_converg:[839,1117],ep2_maxit:[840,1117],ep2_num_ea:[841,1117],ep2_num_ip:[842,1117],ep2_orbit:[843,1117],ep_ea_pol:[1130,1168],ep_ip_pol:[1130,1169],ep_maxit:[1130,1170],erd:[1570,1616],eri:[68,1591,1608,1687],erisiev:69,error:[1589,1591],esppropcalc:70,evalu:1648,ex_allow:[765,1116],ex_level:[766,1116,1606],exampl:[1619,1678,1685,1686,1692],exch_scale_alpha:[1135,1350,1686],exchang:1686,excit:1594,excitation_rang:[430,1107],execut:[1591,1693],expert:[1105,1106,1107,1108,1109,1110,1111,1112,1113,1115,1116,1118,1121,1123,1124,1126,1127,1129,1130,1132,1134,1135,1136],explicit:1670,explicit_hamiltonian:[676,1114],expos:1672,extens:[1589,1603],extern:[1136,1440,1687],external_potential_symmetri:[1040,1126],externalpotenti:73,extrapol:1592,f12:1586,fail_on_maxit:[1136,1441],famili:[1546,1547,1548,1549,1551,1552,1553,1554,1558,1559,1560,1584,1585,1586,1588,1589,1590,1594,1595,1598,1600,1609,1614,1626,1627,1629,1630,1644,1646,1648,1651,1653,1659,1663,1664,1665,1666,1667,1668,1673,1674,1676,1679,1682,1687,1693],faq:[1589,1663],faster:1600,favg:[1086,1127],favg_ccsd_t:[1134,1308],favg_start:[1087,1127],fchk:[300,1618],fchkfile_to_str:301,fchkwriter:74,fci:[767,1116,1606,1639],fci_str:[768,1116],fcidump:302,fcidump_from_fil:303,fcidump_tei_help:180,fd_project:[946,1122],fdds_dispers:75,featur:1664,field:1638,file:[1116,1560,1591,1602,1617,1618,1619,1657,1681,1693],filter_guess:[769,1116],filter_guess_det1:[770,1116],filter_guess_det2:[771,1116],filter_guess_sign:[772,1116],filter_zero_det:[773,1116],final_geom_writ:[1131,1213],find:[1590,1635],find_approximate_string_match:304,findif:1122,fink:1591,first:[1685,1686],fisapt:[76,1123,1530],fisapt_charge_complet:[956,1123],fisapt_do_fsapt:[957,1123],fisapt_do_fsapt_disp:[958,1123],fisapt_do_plot:[959,1123],fisapt_fsapt_exch_scal:[960,1123],fisapt_fsapt_filepath:[961,1123],fisapt_fsapt_ind_respons:[962,1123],fisapt_fsapt_ind_scal:[963,1123],fisapt_fssapt_filepath:[964,1123],fisapt_link_assign:[965,1123],fisapt_link_select:[966,1123],fisapt_manual_link:[967,1123],fisapt_mem_safety_factor:[968,1123],fisapt_plot_filepath:[969,1123],fit:[1586,1607,1608,1620],fittedslatercorrelationfactor:77,fittingmetr:78,fix:[1591,1598,1635],fixed_bend:[1131,1214],fixed_coord_force_const:[1131,1215],fixed_dihedr:[1131,1216],fixed_dist:[1131,1217],flexible_g_converg:[1131,1218],flip:[1654,1686],flock:1616,flush_outfil:182,fno:1620,fnocc:[183,1124,1531,1620],fock:[1630,1654,1677,1687,1690,1693],follow:1116,follow_root:[774,1088,1116,1127,1134,1309],follow_step_incr:[1136,1442],follow_step_scal:[1136,1443],follow_vector:[775,1116],font:[1546,1547,1548,1549,1551,1552,1553,1554,1558,1559,1560,1584,1585,1586,1588,1589,1590,1594,1595,1598,1600,1609,1614,1626,1627,1629,1630,1644,1646,1648,1651,1653,1659,1663,1664,1665,1666,1667,1668,1673,1674,1676,1679,1682,1687,1693],force_restart:[393,1106],force_twocon:[1089,1127],fork:1590,format:1599,fortran:1591,frac_dii:[1136,1444],frac_load:[1136,1445],frac_occ:[1136,1446],frac_renorm:[1136,1447],frac_start:[1136,1448],frac_val:[1136,1449],fraction:[1136,1608],frag_mod:[1131,1219],frag_ref_atom:[1131,1220],fragment:[1131,1631,1682],fragmenttyp:79,freeze_cor:[1041,1126,1135,1351,1620,1686],freeze_interfrag:[1131,1221],freeze_intrafrag:[1131,1222],freq:305,frequenc:[306,307,1621,1677,1693],frequency_analysi:1621,from:[1588,1590,1591,1635],frozen:1620,frozen_bend:[1131,1223],frozen_cartesian:[1131,1224],frozen_dihedr:[1131,1225],frozen_dist:[1131,1226],frozen_docc:[1042,1126,1606],frozen_uocc:[1043,1126,1606],full:1673,full_hess_everi:[1131,1227,1651],full_matrix:[431,1107],futur:1591,g_converg:[1131,1228,1651],gau2grid:1622,gau2gridfor:1622,gaug:[344,364,494,1104,1105,1110,1594],gauss:1595,gaussianshel:81,gaussiantyp:82,gcc:1591,gcp:[1571,1623],gdb:1591,gdma:[308,1125,1532,1572,1624],gdma_limit:[1014,1125,1624],gdma_multipole_unit:[1015,1125,1624],gdma_origin:[1016,1125,1624],gdma_radiu:[1017,1125,1624],gdma_switch:[1018,1125,1624],gener:[1104,1105,1106,1107,1108,1109,1110,1111,1112,1114,1115,1116,1117,1118,1119,1120,1121,1122,1123,1124,1125,1126,1127,1128,1129,1130,1132,1133,1134,1136,1137,1602,1637,1654,1672],geom_maxit:[1131,1229,1651],geometr:1651,geometri:[309,1649,1651,1677,1681,1682,1693],geometryunit:83,get:[1591,1665],get_active_molecul:184,get_array_vari:[185,186],get_atomic_point_charg:187,get_datadir:188,get_global_opt:189,get_global_option_list:190,get_gradi:191,get_legacy_gradi:192,get_legacy_molecul:193,get_local_opt:194,get_memori:[195,310],get_num_thread:196,get_opt:[197,198],get_output_fil:199,get_vari:[200,201],get_writer_file_prefix:202,gga:[1551,1609],ghost:1682,gib:1670,git:[1591,1599,1635,1636],git_vers:203,github:[1590,1635,1637],global:[1126,1650],gpu:1588,gpu_dfcc:1573,gradient:[311,1605,1649],gradient_writ:[947,1122],grid:[1608,1648],grimm:[1610,1623],group:[1598,1619,1630],guess:[1116,1136,1450,1687],guess_mix:[1136,1451],guess_persist:[1136,1452],guess_r_converg:[706,1115],guess_vector:[776,1116],h0_block_coupl:[777,1116],h0_block_coupling_s:[778,1116],h0_blocksiz:[779,1116],h0_guess_siz:[780,1116],h_bond_connect:[1131,1230],h_guess_everi:[1131,1231],h_update_den_tol:[1131,1232],hamiltonian:1685,handl:[1116,1591,1598,1650],harmon:1621,hartre:[1630,1677,1687,1690,1693],has_array_vari:204,has_chang:1650,has_global_option_chang:205,has_local_option_chang:206,has_option_chang:207,has_scalar_vari:208,has_vari:209,hbc6:[1544,1604],hd_avg:[781,1116],hd_otf:[782,1116],header:1669,heff4:[1134,1310],heff_print:[1134,1311],help:1665,helper:1586,herbst:1,hess:1613,hess_typ:[872,1119,1647],hess_upd:[1131,1233],hess_update_limit:[1131,1234],hess_update_limit_max:[1131,1235],hess_update_limit_scal:[1131,1236],hess_update_use_last:[1131,1237],hessian:[312,1131,1621,1651],hessian_writ:[948,1122],hidden:1591,high:1591,higher:[1606,1686],highlight:1591,homebrew:1591,hook:1599,how:[1,1590,1591,1598,1599,1600,1601,1613,1616,1622,1624,1631,1632,1633,1634,1635,1652,1659,1671,1688],hsg:[1544,1604],htbh:[1544,1604],htr40:[1544,1604],hybrid:[1548,1552,1609],icor:[783,1116,1606],idamax:85,ignor:1671,iii:1677,implement:[1644,1678],impos:1599,includ:1653,incorpor:1673,induced_converg:[1133,1286,1601],inf:1686,info:1136,inherit:1676,initi:[210,1637,1673,1687],initio:0,input:[1583,1605,1608,1613,1624,1654,1655,1677,1681,1687,1691,1693],instal:[1,1588,1589,1590,1591,1595,1598,1600,1601,1610,1613,1614,1616,1617,1622,1623,1624,1631,1632,1633,1641,1652,1654,1655,1656,1688],instanti:1666,intcos_generate_exit:[1131,1238,1651],integr:[1591,1634,1664,1666,1672,1673],integral_cutoff:[873,1119],integral_packag:[1044,1126],integralfactori:89,integraltransform:90,interact:[1606,1620,1630,1677,1693],intercal:1628,interfac:[0,1,1588,1595,1598,1601,1610,1613,1616,1618,1621,1622,1623,1624,1629,1631,1632,1633,1640,1641,1646,1651,1652,1663,1688],interfrag_dist_inv:[1131,1239],interfrag_hess:[1131,1240],interfrag_mod:[1131,1241],interfrag_step_limit:[1131,1242],interfragment_connect:[1131,1243],intermedi:1560,intermolecular:[1677,1693],intern:[1113,1131],internal_rot:[1090,1127],interpret:1686,intrafrag_hess:[1131,1244],intrafrag_step_limit:[1131,1245],intrafrag_step_limit_max:[1131,1246],intrafrag_step_limit_min:[1131,1247],intramolecular:1619,introduct:[1602,1607,1630,1647,1666,1667,1687,1690],ints_toler:[365,707,851,970,1105,1115,1118,1123,1129,1135,1136,1139,1352,1453,1686],intvector:88,invok:[1591,1680],iomanag:87,ip_pol:[1130,1171],ipi_brok:313,irc_direct:[1131,1248],irc_step_s:[1131,1249],irc_stop:[1131,1250],irreduc:1682,irreduciblerepresent:91,irrep:[1646,1682],isotop:1682,isotropic_pol:[1133,1287,1601],issu:1635,istop:[784,1116],iter:[1605,1648],jensen:1586,job:[1617,1681],jobtyp:[471,1109],join_path:314,jsch:[1544,1604],json:1574,kaliman:1631,karlsruh:1586,keep_intco:[1131,1251],ket:1666,keyword:[1,341,1556,1557,1588,1594,1598,1601,1602,1606,1613,1619,1620,1621,1634,1638,1647,1648,1651,1652,1681,1682,1685,1686,1690,1692],kind:[1,345,1104],kineticint:93,known:1690,kroll:1586,label:1637,lapack:[1591,1659],laplacedenomin:94,larger:1594,layout:[1591,1672],lccd:1647,legacy_wavefunct:211,level:[1586,1590,1635,1659],level_shift:[874,1091,1119,1127,1130,1172],levenshtein:315,libefp:[1575,1631],libint:1632,libopt:1650,librari:[1591,1631,1661],libxc:1633,libxcfunct:95,licens:1630,limit:1690,line:[1600,1617],linear:[495,1110,1594,1659],lineq_solv:[875,1119,1130,1173,1647],linesearch_static_max:[1131,1252],linesearch_static_min:[1131,1253],linesearch_static_n:[1131,1254],link:1676,linux:1591,literal_cfour:[1045,1126],live:1672,lldb:1591,local:[96,394,432,472,496,1106,1107,1109,1110,1591,1650],local_converg:[971,1123,1136,1454],local_cphf_cutoff:[395,473,497,1106,1109,1110],local_cutoff:[396,433,474,498,1106,1107,1109,1110],local_do_singl:[434,1107],local_filter_singl:[435,475,499,1107,1109,1110],local_ghost:[436,1107],local_ibo_condit:[972,1123],local_ibo_pow:[973,1123],local_ibo_star:[974,1123],local_ibo_stars_complet:[975,1123],local_ibo_use_star:[976,1123],local_maxit:[977,1123,1136,1455],local_method:[397,437,476,500,1106,1107,1109,1110],local_pairdef:[398,477,501,1106,1109,1110],local_precondition:[438,1107],local_use_ghost:[978,1123],local_weakp:[399,439,478,502,1106,1107,1109,1110],locat:1635,lock_singlet:[1134,1312],logo:1591,loop:1681,lotrich:1616,low:1659,lse:[785,1116],lse_collaps:[786,1116],lse_toler:[787,1116],lto:1598,mac:1591,macport:1591,made:[1677,1693],madmp2_sleep:[852,1118],mai:1591,main:1637,make_shar:1670,manag:[1589,1635,1636,1658],managedmethoderror:271,mani:1620,manipul:[1608,1651],manual:[1599,1614,1626],map:1614,mark:1670,marqu:1633,mat_num_column_print:[1046,1126],math:1614,matric:1116,matrix:[99,1598,1630,1646,1659],matrixfactori:100,max_attempt:[1136,1456],max_ccd_diisvec:[1135,1353],max_disp_g_converg:[1131,1255],max_energy_g_converg:[1131,1256],max_force_g_converg:[1131,1257],max_mem_buf:[1136,1457],max_mograd_converg:[876,1119,1130,1174,1647],max_num_vec:[1,346,788,1104,1116],max_radial_mo:[1047,1126],maxit:[1,347,400,440,479,503,708,979,997,1092,1104,1106,1107,1109,1110,1115,1123,1124,1127,1133,1134,1135,1136,1288,1313,1354,1458,1594,1601,1620,1686],mbis_d_converg:[1048,1126],mbis_maxit:[1049,1126],mbis_pruning_schem:[1050,1126],mbis_radial_point:[1051,1126],mbis_spherical_point:[1052,1126],mcscf:[212,1116,1127,1533,1638],mcscf_algorithm:[789,1116,1638],mcscf_ci_cleanup:[790,1116],mcscf_diis_error_typ:[791,1116],mcscf_diis_freq:[792,1116],mcscf_diis_max_vec:[793,1116],mcscf_diis_start:[794,1116,1638],mcscf_dpd_cleanup:[795,1116],mcscf_e_converg:[796,1116,1638],mcscf_guess:[797,1116],mcscf_max_rot:[798,1116],mcscf_maxit:[799,1116,1638],mcscf_r_converg:[800,1116,1638],mcscf_rotat:[801,1116,1638],mcscf_so_start_:[802,1116],mcscf_so_start_grad:[803,1116],mcscf_type:[804,1116,1638],mdi_run:316,memdfjk:101,memori:[348,1104,1670,1681],merg:1591,message_box:317,meta:[1554,1609],method:[0,1116,1598,1605,1620,1630,1639,1641,1647,1658,1672,1683,1687],mid:1686,min_ccd_diisvec:[1135,1355],minao_basi:[980,1123],miniconda:1600,minim:[1605,1608,1648,1687],minima:1651,mint:1128,mintshelp:102,minut:1591,misc:[1131,1136,1595],miscellan:[341,1589,1663],missingmethoderror:272,mix:[805,1116,1583],mixed4:[806,1116],mo_diis_num_vec:[877,1119,1130,1175,1647],mo_maxit:[878,1119,1130,1176,1647],mo_read:[1093,1127,1130,1177],mo_step_max:[879,1119,1130,1178],mo_writ:[1130,1179],mode:1621,model:[1601,1652,1678],modifi:1673,modul:[677,1114,1557,1561,1588,1591,1647,1650,1663,1676,1677],modular:1657,modulenotfounderror:1591,mograd_damp:[1130,1180],molden:[318,1621,1640],molden_with_virtu:[1053,1126,1640],molden_writ:[880,1119,1136,1459,1640],moldenwrit:103,molecul:[105,1631,1681,1682],moleculargrid:104,molecule_get_attr:319,molecule_set_attr:320,mom_occ:[1136,1460],mom_start:[1136,1461],mom_vir:[1136,1462],momentum:1591,monom:1686,more:1673,mospac:97,mowrit:98,mp2:[1586,1607,1655,1686],mp2_amp_typ:[881,1119],mp2_amps_print:[401,1106,1594],mp2_ccsd_method:[1134,1314],mp2_guess:[1134,1315],mp2_os_scal:[402,853,882,1106,1118,1119,1130,1181,1647],mp2_scale_o:[998,1124,1620],mp2_scale_ss:[999,1124,1620],mp2_sos_scal:[883,1119,1130,1182,1647],mp2_sos_scale2:[884,1119,1130,1183,1647],mp2_ss_scale:[403,854,885,1106,1118,1119,1130,1184,1647],mp2_type:[1054,1126],mp4:1620,mp_type:[1055,1126],mpn:[807,1116,1606],mpn_order_sav:[808,1116],mpn_schmidt:[809,1116],mpn_wigner:[810,1116],mrcc:[1129,1534,1576,1630,1641,1678],mrcc_generate_input:213,mrcc_level:[1129,1140],mrcc_load_dens:214,mrcc_method:[1129,1141],mrcc_num_doublet_root:[1129,1142],mrcc_num_singlet_root:[1129,1143],mrcc_num_triplet_root:[1129,1144],mrcc_omp_num_thread:[1129,1145],mrcc_restart:[1129,1146],ms0:[811,1116],mukherje:1630,multi:[1630,1638],multipl:[1606,1682],multipol:1624,multipoleint:106,multipolesymmetri:107,multirefer:1659,nablaint:109,name:[1591,1634,1635,1659],nat_orb:[812,886,1000,1116,1119,1124,1130,1185,1620,1647],nat_orbs_t2:[1135,1356,1686],nat_orbs_t3:[1135,1357,1686],nat_orbs_v4:[1135,1358,1686],natur:[1620,1686],nbc10:[1544,1604],nbowrit:108,ncb31:[1544,1604],necessari:1588,need:[1598,1673],nest:1628,network:1655,new_tripl:[404,441,1106,1107],newton_converg:[349,1104],next:1637,nhtbh:[1544,1604],nightli:1637,nl_dispersion_paramet:[1136,1463],no_dfil:[813,1116],no_singl:[1134,1316],non:[1589,1635,1647,1682],none:[1546,1547,1548,1549,1551,1552,1553,1554,1558,1559,1560,1584,1585,1586,1588,1589,1590,1594,1595,1598,1600,1609,1614,1626,1627,1629,1630,1644,1646,1648,1651,1653,1659,1663,1664,1665,1666,1667,1668,1673,1674,1676,1679,1682,1687,1693],norm_toler:[350,1104],normal:1621,normal_modes_writ:[949,1122,1621],note:[1619,1644,1645],nullptr:1670,num_amps_print:[351,405,442,480,504,814,1104,1106,1107,1109,1110,1116,1594],num_core_orbit:[1,352,1104],num_dets_print:[815,1116],num_frozen_docc:[1056,1126],num_frozen_uocc:[1057,1126],num_guess:[0,1,353,1104],num_init_vec:[816,1116],num_root:[817,1116,1606],numpi:1646,objdir:1591,object:[1598,1646,1666],obtain:[1589,1590,1591],occ:[215,1130,1535,1647],occ_orbs_print:[887,1119,1130,1186,1647],occ_percentag:[1001,1124],occ_toler:[1002,1124,1135,1359,1620,1686],occup:1136,odc_guess:[709,1115],oeprop:[110,321,888,1119,1130,1187,1536,1648],offdiagonal_ccsd_t:[1134,1317],older:1666,omega:[505,1110,1594],omega_erf:[1103,1128],one:[1648,1690],onebodyaoint:111,onepdm:[366,855,1105,1118],onepdm_grid_cutoff:[367,1105],onepdm_grid_dump:[368,1105],onepdm_grid_steps:[369,1105],onepot_grid_read:[1136,1464],oo_scal:[889,1119],opdm:[710,818,1115,1116,1606],opdm_relax:[370,856,1105,1118],open:[1626,1686],oper:[1637,1672],opt:322,opt_clean:216,opt_coordin:[1131,1258],opt_method:[890,1119,1130,1188,1647],opt_typ:[1131,1259,1651],optim:[323,1131,1630,1647,1649,1651,1677,1693],optima:[1546,1547,1548,1549,1551,1552,1553,1554,1558,1559,1560,1584,1585,1586,1588,1589,1590,1594,1595,1598,1600,1609,1614,1626,1627,1629,1630,1644,1646,1648,1651,1653,1659,1663,1664,1665,1666,1667,1668,1673,1674,1676,1679,1682,1687,1693],optimizationconvergenceerror:273,optimize_geometr:324,option:[112,1116,1588,1591,1602,1617,1624,1640,1644,1645,1650,1685],option_exists_in_modul:217,options_to_python:218,optk:[219,1131,1537],optmiz:1651,orb_opt:[891,1119,1130,1189,1647],orb_resp_solv:[892,1119,1130,1190],orbit:[1586,1602,1606,1620,1630,1638,1647,1659,1678,1686],orbital_level_shift:[711,1115],orbitalspac:113,order:[1116,1606,1607,1619,1678,1682,1686,1687],org:1637,organ:1679,origin:1648,orth_typ:[893,1119,1130,1191,1647],orthogon:1687,os_scal:[1130,1192],other:1586,outfile_nam:220,output:[1592,1595,1604,1635,1651,1692],overal:1630,overlap:1644,overlap_check:[443,1107],overlapint:114,overrid:1670,overview:[1630,1664],packag:[1590,1600,1630,1676],page:1637,pair:1620,pair_energies_print:[406,1106],parallel:[1136,1465,1689],parent_symmetri:[1058,1126],parsingerror:274,particl:1608,pass:1637,pasturerequirederror:275,path:[1591,1651,1653],pcg_beta_typ:[894,1119,1130,1193],pcg_converg:[895,1119,1130,1194],pcg_maxit:[896,1119,1130,1195],pcm:[1059,1126,1132,1538,1652],pcm_cc_type:[1132,1272,1652],pcm_helper:325,pcm_scf_type:[1132,1273,1652],pcmsolver:[1577,1652],pcmsolver_parsed_fnam:[1132,1274],pe_ecp:[1133,1289],pep1:1653,permit:1628,permut:1666,perturb:[1116,1606,1607,1620,1630,1647,1686],perturb_cb:[1134,1318],perturb_cbs_coupl:[1134,1319],perturb_dipol:[1136,1466],perturb_h:[1136,1467],perturb_magnitud:[819,1116,1136,1468],perturb_with:[1136,1469],petersson:1586,petitelist:116,phi_point:[1136,1470],photon:1690,physic:[1558,1681],pk_algo:[1136,1471],pk_all_nonsym:[1136,1472],pk_max_bucket:[1136,1473],pk_no_incor:[1136,1474],plan:[1591,1679],plesset:[1607,1647],plot:1690,plugin:[221,1598,1656,1657,1673],plugin_clos:222,plugin_close_al:223,plugin_load:224,pmlocal:115,point:[950,1122,1615],pointfunct:117,pointgroup:118,polar:0,polariz:[1601,1652],pole_maxit:[354,1104],popl:1586,post:[1611,1630,1637,1687],postreleas:1637,potenti:[1583,1677,1687,1693],potentialint:119,potfil:[1133,1290,1601],ppl_type:[897,1119],practic:1679,pre:[1637,1657],precondition:[820,1116],prefer:1670,prepare_options_for_modul:225,prerequisit:1602,primitivetyp:120,print:[678,943,1061,1114,1121,1126,1135,1360,1670,1686],print_basi:[1136,1475],print_global_opt:226,print_mo:[1136,1476],print_noon:[1062,1126],print_opt:227,print_opt_param:[1131,1260],print_out:228,print_stderr:326,print_stdout:327,print_trajectory_xyz_fil:[1131,1261],print_vari:229,pritchard:1688,problem:1647,problemat:1651,proc:1658,procedur:1637,process_grid:[1136,1477],process_input:328,profil:1662,program:[1618,1661,1667],programm:[1614,1626,1663,1674],prop:[121,329],prop_al:[371,481,1105,1109],prop_root:[372,444,482,1105,1107,1109],prop_sym:[373,445,483,1105,1107,1109],propag:0,properti:[330,407,506,1063,1106,1110,1126,1594,1648,1675],properties_origin:[1064,1126],propos:1653,pseudospectralint:122,psi4:[0,1,1113,1590,1591,1598,1600,1601,1613,1616,1621,1622,1624,1631,1632,1633,1634,1635,1637,1652,1659,1673,1676,1677,1688],psi4conda:[1600,1637],psi4fockci:1654,psi4meta:1637,psi4numpi:[1578,1673],psi4rc:1617,psi:[341,1561,1625,1681],psi_top_srcdir:230,psiapi:[2,1591,1677,1690],psicod:1637,psidatadir:1591,psiexcept:276,psiimporterror:277,psimrcc:[231,1134,1540,1678],psioh:1560,psipep:[1653,1679],psireturntyp:123,psithon:[1628,1680,1681,1690,1693],pt_energi:[1134,1320],pubchem:1682,publish:1637,puream:[1065,1126],pymol:1619,python:[1579,1591,1671,1672,1676,1677,1681,1682],qc_coupl:[712,1115],qc_modul:[1066,1126],qc_type:[713,1115],qchf:[898,1119,1136,1478],qcisd:1620,qmefp:[944,1121],qmmm:278,quadrat:1620,quadrupoleint:124,quantum:1626,queue:1591,quick:1600,quiz:1590,r_converg:[0,1,356,408,446,484,507,714,822,899,1003,1104,1106,1107,1109,1110,1115,1116,1119,1124,1130,1134,1196,1321,1594,1606,1620,1647],r_point:[1136,1479],radiu:[1136,1480],rang:[1553,1609],rapid:1673,ras1:[1067,1126],ras2:[1068,1126],ras34_max:[823,1116],ras3:[1069,1126],ras3_max:[824,1116],ras4:[1070,1126],ras4_max:[825,1116],reaction:1651,read:1650,read_opt:1634,read_scf_3index:[900,1119],rebuild:1591,recommend:[1588,1605,1607,1608,1687],ref:1635,refer:[0,1,357,374,409,447,508,515,520,715,826,1094,1104,1105,1106,1107,1110,1111,1112,1115,1116,1127,1136,1481,1591,1594,1606,1613,1630],reference_sym:[827,1116],reg_param:[901,1119],regular:[902,1119],reiher:1613,relativist:[1071,1126,1613,1630,1685],relax:[1130,1197],relax_guess_orbit:[716,1115],relax_tau:[717,1115],releas:[1637,1663],remigio:1652,remot:1635,remov:1635,renorm:[1598,1630],reopen_outfil:232,repl_otf:[828,1116],report:1665,repositori:[1590,1591],repres:1619,represent:1682,requir:[1591,1664],reset:1637,respons:1594,response_algorithm:[718,1115],restart:[410,485,509,829,1106,1109,1110,1116,1594,1617],restart_eom_cc3:[448,1107],restricted_docc:[1072,1126,1606],restricted_uocc:[1073,1126,1606],restructuredtext:1614,result:[1621,1681,1686],retain:1591,review:1635,revoke_global_option_chang:233,revoke_local_option_chang:234,rfo_follow_root:[1131,1262],rfo_normalization_max:[1131,1263],rfo_root:[1131,1264],rgc10:[1544,1604],rhf:125,rhf_triplet:[449,1107],rksfunction:126,rms_disp_g_converg:[1131,1265],rms_force_g_converg:[1131,1266],rms_mograd_converg:[903,1119,1130,1198,1647],rohf:127,role:1653,root:[1116,1606],roots_per_irrep:[1,358,375,450,486,1104,1105,1107,1109,1594],rotate_mo_angl:[1095,1127],rotate_mo_irrep:[1096,1127],rotate_mo_p:[1097,1127],rotate_mo_q:[1098,1127],rotational_symmetry_numb:[1137,1519,1692],routin:1659,rse42:[1544,1604],rsrfo_alpha_max:[1131,1267],run:[0,1589,1591,1595,1599,1602,1610,1623,1631,1635,1641,1677,1693],run_ccsd:[1004,1124,1620],run_cctransort:[516,1111],run_cepa:[1005,1124,1620],run_gdma:235,run_mp2:[1006,1124,1620],run_mp3:[1007,1124,1620],run_mp4:[1008,1124,1620],runtim:[1136,1589,1591,1617],runtimeerror:1591,s22:[1544,1604],s22by5:[1544,1604],s66:[1544,1604],s66by8:[1544,1604],s_cholesky_toler:[1136,1482],s_orthogon:[1136,1483],s_toler:[1136,1484],sad:1136,sad_chol_toler:[1136,1485],sad_d_converg:[1136,1486],sad_e_converg:[1136,1487],sad_frac_occ:[1136,1488],sad_maxit:[1136,1489],sad_print:[1136,1490],sad_scf_typ:[1136,1491],sad_spin_averag:[1136,1492],sadguess:128,salccompon:131,sampl:[1637,1654,1655,1691,1693],san:[1546,1547,1548,1549,1551,1552,1553,1554,1558,1559,1560,1584,1585,1586,1588,1589,1590,1594,1595,1598,1600,1609,1614,1626,1627,1629,1630,1644,1646,1648,1651,1653,1659,1663,1664,1665,1666,1667,1668,1673,1674,1676,1679,1682,1687,1693],sanitize_nam:331,sapt0:1686,sapt0_e10:[1135,1361],sapt0_e20disp:[1135,1362],sapt0_e20ind:[1135,1363],sapt:[236,1135,1136,1493,1541,1619,1630,1686],sapt_dft_do_dhf:[1135,1364,1686],sapt_dft_do_hybrid:[1135,1365,1686],sapt_dft_exch_disp_fixed_scal:[1135,1366,1686],sapt_dft_exch_disp_scale_schem:[1135,1367,1686],sapt_dft_funct:[1135,1368,1686],sapt_dft_grac_determin:[1135,1369],sapt_dft_grac_shift_a:[1135,1370,1686],sapt_dft_grac_shift_b:[1135,1371,1686],sapt_dft_mp2_disp_alg:[1135,1372,1686],sapt_fdds_disp_leg_lambda:[1135,1373],sapt_fdds_disp_num_point:[1135,1374],sapt_fdds_v2_rho_cutoff:[1135,1375],sapt_level:[1135,1376,1686],sapt_mem_check:[1135,1377,1686],sapt_mem_factor:[1135,1378],sapt_mem_safeti:[1135,1379,1686],sapt_quiet:[1135,1380,1686],satisfi:1591,save:[1591,1611],save_jk:[1136,1494],save_uhf_no:[1136,1495],savetyp:132,scalar:[1630,1685],scalar_vari:[237,238],scale:[1647,1655,1686],scan:[1677,1693],scatter:239,scf:[1136,1542,1611,1639,1687],scf_helper:332,scf_mem_safety_factor:[1136,1496],scf_properti:[1136,1497],scf_type:[679,1074,1114,1126],scf_wavefunction_factori:333,scfconvergenceerror:279,scfgrad:240,scfhess:241,scheme:1592,scheurer:[1,1601],schmidt_add_residual_toler:[451,1107,1594],scratch:[1591,1617],screen:[1135,1381,1666],script:1602,scs_ccsd:[411,1009,1106,1124,1620],scs_cepa:[1010,1124],scs_mp2:[412,1011,1106,1124,1620],scs_type:[904,1119,1130,1199],scsn_mp2:[413,1106],second:[1686,1687],see:1591,sekino:[487,510,1109,1110],select:[1608,1678],self:1638,sem_maxit:[359,1104],semicanon:[414,452,517,521,1106,1107,1111,1112],serif:[1546,1547,1548,1549,1551,1552,1553,1554,1558,1559,1560,1584,1585,1586,1588,1589,1590,1594,1595,1598,1600,1609,1614,1626,1627,1629,1630,1644,1646,1648,1651,1653,1659,1663,1664,1665,1666,1667,1668,1673,1674,1676,1679,1682,1687,1693],set:[341,1546,1559,1583,1584,1585,1586,1591,1592,1637,1643,1651,1669,1681,1685],set_active_molecul:242,set_array_vari:243,set_datadir:244,set_global_opt:245,set_global_option_python:246,set_gradi:247,set_legacy_gradi:248,set_legacy_molecul:249,set_legacy_wavefunct:250,set_local_opt:251,set_local_option_python:252,set_memori:334,set_memory_byt:253,set_module_opt:335,set_num_thread:254,set_opt:336,set_output_fil:255,set_psi_file_prefix:256,set_scalar_vari:257,set_vari:258,setup:1589,sf_restrict:[831,1116],shaw:1655,shell:[617,1113,1666,1686],shellinfo:133,should:1672,siev:1666,sigma_overlap:[832,1116],simint:[1580,1688],simpl:[1603,1678],singl:[1615,1686],singles_print:[453,1107,1594],site:1600,size:[1546,1547,1548,1549,1551,1552,1553,1554,1558,1559,1560,1584,1585,1586,1588,1589,1590,1594,1595,1598,1600,1609,1614,1626,1627,1629,1630,1644,1646,1648,1651,1653,1659,1663,1664,1665,1666,1667,1668,1673,1674,1676,1679,1682,1687,1693],slack:1665,slice:134,small_cutoff:[1134,1322],smith:1622,snsmp2:1581,sobasisset:129,socc:[1075,1099,1126,1127],solv:1591,solver_converg:[680,1114],solver_exact_diagon:[681,1114],solver_max_subspac:[682,1114],solver_maxit:[683,1114],solver_min_subspac:[684,1114],solver_n_guess:[685,1114],solver_n_root:[686,1114],solver_norm:[687,1114],solver_precondit:[688,1114],solver_precondition_maxit:[689,1114],solver_precondition_step:[690,1114],solver_quant:[691,1114],solver_typ:[692,1114],somcscf:130,sos_typ:[905,1119,1130,1200],soscf:[1136,1498],soscf_conv:[1136,1499],soscf_max_it:[1136,1500],soscf_min_it:[1136,1501],soscf_print:[1136,1502],soscf_start_converg:[1136,1503],sourc:[1589,1591,1626],space:[1606,1638,1654,1659,1678],span:[1546,1547,1548,1549,1551,1552,1553,1554,1558,1559,1560,1584,1585,1586,1588,1589,1590,1594,1595,1598,1600,1609,1614,1626,1627,1629,1630,1644,1646,1648,1651,1653,1659,1663,1664,1665,1666,1667,1668,1673,1674,1676,1679,1682,1687,1693],specif:[1591,1595,1630,1631,1637,1648,1681,1682,1686],spectra:1690,spectroscop:1612,sphinx:1614,spin:[1606,1608,1647,1654,1655,1686,1687],spin_scale_typ:[1130,1201],spinadapt_energi:[415,1106],src:1634,ss_e_converg:[454,1107],ss_r_converg:[455,1107],ss_scale:[1130,1202],ss_skip_diag:[456,1107],ss_vecs_per_root:[457,1107],ssapt0_scal:[981,1123],ssi:[1544,1604],stabil:[1136,1687],stability_add_vector:[719,1115],stability_analysi:[1136,1504],stability_augment_space_tol:[720,1115],stability_check:[721,1115],stability_converg:[722,1115],stability_max_space_s:[723,1115],stability_n_eigenvalu:[724,1115],stability_n_guess_vector:[725,1115],stack:1637,stage:1591,standard:1586,stanton:1595,start:1590,state:[1594,1630,1651],std:1670,step:1664,step_typ:[1131,1268,1651],stockhold:1648,stone:1624,strictli:1591,structur:[1614,1634,1677,1681,1693],style:[1546,1547,1548,1549,1551,1552,1553,1554,1558,1559,1560,1584,1585,1586,1588,1589,1590,1594,1595,1598,1599,1600,1609,1614,1626,1627,1629,1630,1644,1646,1648,1651,1653,1659,1663,1664,1665,1666,1667,1668,1670,1671,1673,1674,1676,1679,1682,1687,1693],subset:1591,substitut:1682,suggest:1590,suit:1691,summari:[1586,1605,1630,1651],summation_field:[1133,1291],superfunct:135,superposit:1643,support:[1620,1630],surfac:[1677,1693],symbol:1591,symm_tol:[1131,1269],symmetr:[1130,1203],symmetri:[1608,1630,1666,1682,1686,1687],symmetryoper:136,syntax:1666,system:1630,t2_coupl:[416,1106],t3_ws_incor:[417,458,1106,1107],t_amp:[464,1108],tabl:[281,1681],tag:[1635,1637],tarbal:1590,task:1602,tasklistcomput:137,tdm:[833,1116,1606],tdscf:[337,1136,1690],tdscf_guess:[1136,1505,1690],tdscf_maxit:[1136,1506,1690],tdscf_print:[1136,1507,1690],tdscf_r_converg:[1136,1508,1690],tdscf_state:[1136,1509,1690],tdscf_tda:[1136,1510,1690],tdscf_triplet:[1136,1511,1690],tdscfconvergenceerror:280,team:1588,technic:1630,technolog:1672,temp_circular_import_block:338,term:1686,test:[2,1589,1591,1634,1635,1691],test_b:[1131,1270],test_derivative_b:[1131,1271],testcomparisonerror:282,text:[1546,1547,1548,1549,1551,1552,1553,1554,1558,1559,1560,1584,1585,1586,1588,1589,1590,1594,1595,1598,1600,1609,1614,1626,1627,1629,1630,1644,1646,1648,1651,1653,1659,1663,1664,1665,1666,1667,1668,1673,1674,1676,1679,1682,1687,1693],than:1591,theoret:[1630,1639],theori:[1116,1594,1605,1606,1607,1608,1610,1620,1630,1647,1678,1685,1686,1687,1690],thermo:[1137,1543],thermochem:1692,theta_point:[1136,1512],thick:[1136,1513],thread:1617,three_particl:[726,1115],threecenteroverlapint:138,through:[1598,1599,1618,1621],tikhonow_max:[1134,1323],tikhonow_omega:[727,1115,1134,1324],tikhonow_tripl:[1134,1325],tile_sz:[1136,1514],time:[1611,1690],timer_off:259,timer_on:260,tool:[1591,1599],top:[1590,1635],tpdm:[834,1116],tpdm_abcd_typ:[1130,1204,1647],tracelessquadrupoleint:139,transfer:1686,transform:[1546,1547,1548,1549,1551,1552,1553,1554,1558,1559,1560,1584,1585,1586,1588,1589,1590,1594,1595,1598,1600,1609,1614,1626,1627,1629,1630,1644,1646,1648,1651,1653,1659,1663,1664,1665,1666,1667,1668,1673,1674,1676,1679,1682,1687,1693],transit:1651,translate_psi4:[668,1113],treatment:[1608,1687],tree_expansion_ord:[1133,1292],tree_theta:[1133,1293],triples_algorithm:[1134,1326],triples_dii:[1134,1327],triples_iabc_typ:[906,1119],triples_low_memori:[1012,1124,1620],triplet:261,troubleshoot:1600,truncat:1586,tstart:262,tstop:263,turn_on_actv:[1100,1127],tutori:[1627,1677,1693],tweak:1637,twobodyaoint:140,twoelectronint:141,type:[1670,1687],uhf:[142,1136],uhf_noon:[1136,1515],uksfunct:143,undefin:[1591,1635],updat:[835,1116,1131,1589,1591,1600,1614,1637],upgradehelp:283,usag:1690,use:[1591,1600,1634,1659,1670],use_df_int:[1013,1124],use_spin_sym:[1134,1328],use_spin_symmetri:[1134,1329],used:1682,user:[1583,1588,1595,1614],using:[1591,1673],usr:1591,v2rdm_casscf:[1582,1656],val_ex_level:[836,1116],valeev:1632,validationerror:284,valu:[1588,1591,1681],variabl:[264,265,341,1561,1617,1625,1681],variant:1610,vbase:144,vecs_cc3:[459,1107],vecs_per_root:[460,1107],vector3:146,vector:[145,1116],version:[266,1591,1635,1663],via:1589,vibanal_wfn:339,vibrat:[1621,1677,1692,1693],view:1646,virtual:1670,visual:[1602,1619,1621],vmd:1602,wabei_lowdisk:[465,1108],wai:1673,wavefunct:[147,1136,1621],wcombin:[1136,1516],welcom:1674,wfn:[376,418,461,466,488,511,518,522,837,1076,1105,1106,1107,1108,1109,1110,1111,1112,1116,1126,1136,1517],wfn_sym:[1101,1127,1134,1330],wfn_type:[907,1119,1130,1205,1647],what:[1590,1591,1600,1635,1650],when:[1588,1591,1598,1599],where:[1665,1672],why:1591,within:1591,without:[1591,1635,1686],wolf:1613,workflow:[1590,1663],worth:1591,wouter:1598,wrapper:[1659,1681],write_eigenvalu:340,write_no:[377,1105],writer_file_label:[1077,1126,1621,1640],xi_connect:[379,1105],yapf:1599,year:1637,your:[1599,1669],zero_internal_amp:[1134,1331],zeta:[380,489,1105,1109]}}) \ No newline at end of file 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oto":[1592,1639],"h\u00fcckel":1689,"import":[0,2,277,279,323,330,407,444,482,506,530,566,638,750,816,817,1108,1109,1111,1112,1115,1118,1137,1344,1558,1569,1585,1593,1596,1601,1602,1604,1606,1607,1608,1610,1619,1636,1638,1648,1650,1652,1659,1663,1668,1675,1679,1685,1687,1688,1692,1693,1694,1695],"int":[4,5,7,8,9,11,12,13,14,15,16,17,19,20,21,22,23,24,25,26,27,28,30,31,32,33,34,35,36,37,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,64,65,66,68,69,71,72,75,80,81,84,85,86,87,88,89,90,91,92,93,95,97,99,101,102,104,105,106,109,110,111,113,114,115,118,119,120,123,125,126,127,128,129,131,136,137,139,140,141,142,143,144,145,146,148,153,154,155,156,157,181,196,197,220,225,247,253,255,256,270,282,307,308,309,319,336,338,341,1131,1144,1558,1562,1589,1594,1612,1623,1636,1645,1652,1661,1668,1672,1683,1688],"k\u00e1llai":1608,"long":[2,136,343,1565,1593,1602,1606,1608,1609,1610,1612,1616,1618,1636,1637,1639,1652,1653,1661,1679,1683,1684,1688,1689],"m\u00f8ller":1657,"new":[2,11,13,14,25,64,84,86,95,99,100,105,114,126,128,143,146,148,241,285,298,302,310,320,383,406,421,443,469,492,642,1020,1108,1109,1111,1112,1115,1127,1524,1558,1562,1569,1570,1579,1585,1589,1592,1593,1597,1601,1602,1604,1610,1616,1619,1620,1626,1627,1628,1632,1633,1636,1637,1638,1642,1648,1649,1652,1660,1661,1665,1669,1675,1679,1684,1685,1686,1688,1689,1692,1693,1695],"null":[152,1665,1668,1670],"public":[105,531,658,663,1115,1558,1589,1592,1593,1607,1621,1625,1632,1649,1687,1688],"return":[0,3,5,8,11,12,13,14,15,16,17,19,20,25,28,64,75,76,81,84,86,87,88,89,91,92,99,100,101,102,104,105,114,117,119,126,128,130,136,137,143,145,146,147,148,150,151,180,185,188,190,191,193,194,195,196,197,198,203,204,206,207,208,212,218,221,222,225,226,231,239,240,246,252,263,268,272,283,289,291,294,298,301,302,304,305,307,308,309,310,312,313,314,319,320,323,324,325,330,331,332,333,336,338,341,597,1115,1558,1569,1592,1593,1594,1597,1602,1604,1606,1608,1612,1614,1617,1620,1623,1625,1626,1627,1628,1636,1637,1642,1645,1648,1650,1651,1652,1659,1660,1661,1674,1677,1684,1685,1689,1692,1693,1694],"short":[2,136,1593,1606,1610,1619,1636,1688],"static":[8,10,11,13,14,25,28,67,80,84,86,87,92,95,96,97,99,101,105,114,116,126,128,129,136,143,145,148,496,626,630,1112,1115,1133,1254,1255,1256,1558,1569,1593,1596,1602,1603,1610,1636,1654,1673,1689,1693],"switch":[0,152,571,613,803,1020,1115,1118,1127,1138,1400,1558,1593,1602,1610,1626,1639,1640,1649,1653,1660,1689],"throw":[1576,1618,1688],"true":[11,13,14,25,81,84,89,99,102,105,118,126,127,128,143,144,146,148,289,290,295,296,298,301,302,304,307,308,309,310,313,314,320,323,334,336,341,373,393,406,412,416,426,436,437,443,454,472,477,483,495,511,516,518,523,553,599,632,645,648,654,655,663,670,676,677,719,743,747,757,760,769,770,771,781,784,792,797,807,808,809,810,812,813,823,832,858,867,868,869,870,893,902,915,918,928,934,936,938,940,941,943,944,948,959,960,962,965,993,1003,1004,1014,1039,1043,1055,1067,1084,1092,1095,1107,1108,1109,1111,1112,1113,1114,1115,1116,1117,1118,1120,1121,1122,1123,1124,1125,1126,1128,1129,1132,1133,1136,1137,1138,1161,1162,1190,1191,1199,1205,1208,1236,1237,1238,1303,1305,1312,1317,1319,1321,1330,1331,1333,1340,1349,1352,1353,1358,1359,1360,1366,1367,1379,1385,1390,1400,1435,1438,1443,1446,1449,1454,1490,1494,1518,1558,1590,1594,1596,1597,1600,1602,1603,1604,1607,1608,1609,1610,1613,1617,1619,1620,1621,1622,1623,1625,1626,1637,1642,1643,1645,1646,1647,1648,1649,1650,1651,1652,1653,1654,1668,1679,1680,1683,1688,1689,1692,1695],"try":[282,302,324,325,775,1118,1558,1593,1604,1609,1610,1618,1620,1636,1637,1651,1674,1679,1689],"var":1639,"void":1661,"while":[0,2,307,308,309,324,325,388,422,464,471,532,541,546,549,553,558,572,574,580,584,597,604,612,628,630,634,636,659,661,665,707,830,1108,1109,1110,1111,1115,1117,1118,1132,1138,1149,1422,1558,1569,1585,1596,1597,1604,1606,1607,1609,1610,1612,1616,1619,1621,1623,1627,1630,1632,1633,1637,1639,1646,1650,1651,1653,1659,1660,1668,1675,1679,1680,1683,1684,1685,1687,1688,1689,1693,1695],ACS:1639,AND:[742,1118,1558,1672],AOs:[1562,1661,1672,1689],Adding:[1613,1616,1628,1638,1665],And:[1593,1619,1628,1631,1639,1679,1695],Are:[14,84,92,101,126,128,143,1138,1495,1558],BFS:[105,1684],But:[0,2,1602,1618,1694],CAS:[1600,1656,1661,1680],CBS:[291,1594,1595,1597,1627],CIS:[0,432,456,457,545,649,671,1109,1115,1116,1558,1632,1674],CVS:[0,1564,1632],C_s:1684,Doing:1695,Eqs:1627,FOR:[193,250],For:[0,1,8,105,285,290,302,307,308,309,388,412,422,464,471,496,526,550,558,565,566,573,585,616,617,619,622,628,632,638,657,664,673,696,742,781,809,1060,1097,1098,1099,1100,1108,1109,1110,1111,1112,1115,1116,1117,1118,1128,1129,1132,1133,1137,1138,1149,1221,1232,1347,1348,1362,1363,1364,1365,1473,1476,1558,1569,1585,1588,1593,1594,1596,1597,1600,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1615,1616,1618,1619,1620,1621,1622,1623,1624,1626,1627,1628,1630,1631,1632,1633,1634,1635,1636,1637,1639,1643,1646,1647,1649,1650,1651,1652,1653,1654,1661,1668,1675,1679,1683,1684,1686,1688,1689,1690,1692,1693,1695],GKS:1610,H2S:[1546,1606],HJS:[301,1549,1551,1552,1554,1555,1610,1611,1617],Has:[291,427,1109,1558,1594,1652],Its:1632,Kis:1590,LOs:1661,MGS:[895,1121,1132,1193,1558,1649],MOs:[98,320,386,416,454,519,523,558,895,1055,1095,1108,1109,1113,1114,1115,1121,1128,1129,1132,1181,1193,1558,1642,1649,1661,1680,1689],MPS:[920,1122,1558,1600],M_S:[1136,1300,1558],M_s:[649,813,832,1115,1118,1131,1136,1145,1146,1300,1558,1604,1608,1680,1684],NOT:[87,1042,1128,1558,1593,1606],NOs:[1002,1003,1004,1126,1138,1497,1558,1622,1688],NeAr:[1546,1606],Near:[1632,1679,1695],Not:[302,747,834,1118,1558,1592,1593,1594,1597,1620,1632,1636],ONE:[294,1544,1627,1672],One:[11,13,14,25,84,126,128,143,148,272,534,791,1115,1118,1558,1569,1606,1607,1610,1619,1621,1622,1628,1640,1641,1679,1683,1684,1685,1687,1688,1689,1693,1695],Ons:[1593,1602,1628,1638],PBS:[1591,1602,1628],PES:1653,PRs:[1637,1639],R4S:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],RAS:[730,733,734,737,738,740,742,743,744,745,746,785,807,808,823,825,826,827,830,838,1021,1118,1128,1527,1558,1569,1608,1632,1656,1661,1693],RKS:[1138,1483,1558,1569,1610,1632,1649,1652,1693],RMS:[281,563,589,705,716,802,805,824,905,926,1115,1117,1118,1121,1122,1132,1138,1200,1387,1438,1505,1558,1597,1600,1606,1607,1608,1623,1640,1649,1653,1679,1689,1695],SCS:[136,301,343,414,415,869,871,906,986,987,1000,1001,1011,1012,1013,1108,1121,1126,1132,1194,1201,1203,1204,1524,1528,1529,1537,1543,1549,1550,1551,1552,1554,1556,1558,1569,1609,1610,1617,1622,1649,1683,1693],SNS:[1628,1631],SOS:[301,870,885,886,907,1121,1132,1202,1203,1529,1537,1549,1550,1551,1552,1554,1556,1558,1569,1611,1617,1649,1693],SOs:1661,Such:[649,1115,1558,1610,1616],THE:1679,That:[543,1115,1558,1593,1597,1602,1616,1637,1652,1679,1683,1689,1695],The:[0,1,2,4,8,11,13,14,25,64,65,71,72,81,84,87,93,99,105,106,108,109,110,111,112,114,115,120,123,125,126,128,132,136,140,143,146,148,291,301,302,307,308,309,320,324,325,331,332,341,347,350,351,352,360,363,364,366,375,377,385,387,388,409,422,423,430,432,464,470,471,480,485,488,504,508,514,525,526,529,532,537,539,543,550,551,558,560,563,564,565,566,571,573,579,589,592,598,601,603,604,616,617,619,621,627,628,629,634,635,642,647,653,654,660,666,667,668,669,674,680,698,713,721,722,725,726,727,729,739,748,759,768,771,774,776,777,781,818,821,822,824,830,832,837,838,877,878,883,892,894,895,897,905,908,917,921,926,929,930,931,932,933,945,1003,1014,1016,1018,1019,1020,1036,1038,1042,1058,1059,1063,1077,1086,1101,1103,1106,1107,1108,1109,1110,1111,1112,1113,1115,1116,1117,1118,1121,1122,1123,1126,1127,1128,1129,1131,1132,1133,1135,1136,1137,1138,1148,1149,1175,1176,1190,1192,1193,1194,1200,1204,1206,1229,1245,1278,1297,1298,1299,1300,1301,1302,1304,1308,1322,1325,1326,1328,1332,1353,1354,1362,1363,1364,1365,1378,1388,1389,1402,1403,1405,1406,1407,1408,1412,1413,1414,1415,1416,1417,1419,1420,1422,1439,1440,1448,1450,1451,1452,1456,1457,1462,1463,1464,1471,1479,1492,1511,1516,1517,1558,1560,1562,1564,1566,1568,1569,1581,1585,1588,1590,1592,1593,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1617,1618,1619,1620,1621,1622,1623,1625,1626,1627,1628,1630,1632,1633,1636,1637,1640,1641,1642,1643,1645,1646,1647,1649,1650,1651,1652,1653,1654,1655,1656,1657,1659,1660,1661,1669,1672,1674,1675,1677,1679,1680,1683,1684,1685,1686,1687,1689,1690,1691,1692,1693,1694,1695],Then:[2,1569,1594,1600,1602,1603,1615,1618,1619,1621,1624,1626,1633,1634,1635,1639,1649,1653,1654,1656,1657,1658,1659,1660,1689,1690,1693],There:[0,2,573,585,597,759,790,1115,1118,1558,1585,1590,1593,1596,1597,1602,1605,1608,1616,1621,1622,1632,1639,1650,1652,1661,1668,1674],These:[527,531,621,1115,1137,1138,1340,1544,1558,1569,1585,1588,1593,1597,1604,1607,1610,1618,1619,1621,1622,1631,1633,1640,1649,1650,1653,1659,1660,1661,1675,1679,1683,1684,1688,1689,1690,1692,1693,1695],Tying:1610,UKS:[1453,1483,1558,1569,1610,1632,1649,1689,1693],USE:[193,250,659,1115,1558],Use:[2,105,518,533,562,568,589,590,591,609,613,650,653,980,1015,1079,1113,1115,1125,1126,1128,1131,1134,1137,1138,1145,1275,1334,1335,1369,1438,1558,1585,1592,1593,1606,1612,1619,1623,1636,1637,1639,1641,1642,1653,1654,1659,1684,1688,1689],Used:[64,99,105,146,235,236,272,294,584,767,1115,1118,1558,1593,1594],Useful:[105,291,740,776,808,823,1018,1118,1127,1138,1453,1558,1594,1619,1626,1689],Uses:[105,272,1569,1594,1650,1693],Using:[0,543,600,624,1115,1558,1602,1604,1619,1628,1629,1631,1632,1652,1669,1670,1672,1689],Wes:1594,Will:[320,1132,1136,1150,1151,1154,1155,1156,1162,1163,1164,1174,1177,1183,1184,1185,1186,1320,1321,1558,1642,1649],With:[0,619,1043,1115,1128,1558,1604,1622,1661,1668,1675,1684,1688,1689],XAS:0,X_S:0,Yes:1655,_220_lattice_spacing_of_silicon:1560,__getattr__:321,__init__:[1593,1637,1659],__setattr__:322,__version__:[1637,1639],__version_branch_nam:1637,__version_cmak:1637,__version_is_clean:1637,__version_last_releas:1637,__version_long:[1637,1639],__version_prereleas:1637,__version_releas:1637,__version_upcoming_annotated_v_tag:[1637,1639],_add_:1639,_ccsd:1660,_dir:[1593,1636],_exit:1636,_function:[272,1610],_g_converg:[1133,1230,1558,1653],_get_default_xtpl:1594,_nprocessors_onln:[1593,1602],_optional_:1602,_py_falsestruct:[1591,1619],_std:1594,_subdirs_:1639,_to_arrai:1648,a1133:[1589,1610],a1138:1589,a24:[1566,1597,1683],a_1:[307,308,309,777,1118,1558,1569,1612,1623,1684,1693],a_2:[777,1118,1558,1612,1684],a_g:1684,a_i:[777,1118,1558],a_point:1661,a_q:13,a_ras3_max:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],a_s:13,a_u:1684,aaa:[1524,1627],aab:[1524,1627],aaqz:1588,abb:[1524,1627],abbott:1589,abbr_acc:1637,abbrev:1637,abbrevi:[658,1115,1558,1593,1597,1646],abc:[1532,1608],abcd:[0,1,2,584,1115,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],abcdtyp:[525,1115,1558],abelian:[105,530,576,653,1115,1558,1632,1684,1689],abil:[1604,1623,1683,1688],abl:[1610,1633,1643,1660,1679,1688,1695],abnorm:1649,abort:[613,1115,1558],about:[0,4,65,71,72,81,93,106,109,111,114,115,119,120,123,125,137,140,1018,1066,1127,1128,1558,1585,1593,1597,1604,1607,1610,1616,1619,1623,1626,1633,1637,1639,1652,1660,1667,1675,1679,1684,1686,1689,1695],abov:[0,272,291,409,453,508,549,558,566,586,617,661,1020,1108,1109,1112,1115,1127,1137,1138,1361,1451,1558,1585,1593,1594,1596,1597,1602,1604,1606,1607,1608,1610,1612,1613,1619,1621,1626,1630,1632,1633,1639,1648,1650,1652,1653,1659,1660,1661,1668,1679,1680,1683,1684,1685,1688,1689,1691,1692,1695],abram:1632,absenc:[1569,1597,1693],absent:[79,105,1602,1632,1655],absmax:99,absolut:[99,336,367,453,539,613,640,709,771,772,773,775,777,853,972,1107,1109,1115,1117,1118,1120,1125,1131,1133,1137,1138,1141,1269,1354,1387,1438,1448,1455,1462,1464,1558,1569,1596,1597,1606,1610,1619,1627,1661,1683,1688,1689,1693,1694],absolute_to_rel:[283,1683],absorb:[1616,1659],absorpt:[1632,1641],abspath:1679,absurdli:1610,academ:[1589,1632],acc:[1589,1594,1632],accc:1684,acceler:[0,393,472,495,541,643,644,645,656,760,781,1082,1084,1108,1111,1112,1115,1118,1129,1136,1138,1329,1385,1435,1446,1558,1560,1590,1593,1607,1640,1675,1689],accept:[346,409,496,507,508,653,778,1106,1108,1112,1115,1118,1558,1592,1593,1596,1602,1636,1645,1673],access:[0,70,307,308,309,324,325,577,598,1047,1115,1128,1558,1569,1570,1581,1592,1593,1594,1597,1602,1605,1606,1610,1619,1626,1630,1632,1633,1637,1639,1646,1648,1651,1652,1659,1660,1674,1675,1679,1683,1684,1685,1692,1693,1695],accessor:[99,146,1648],accident:1637,accomod:1668,accompani:[0,1597],accomplish:[1568,1601,1619,1659,1674,1675,1688,1689],accord:[0,105,302,307,308,309,543,621,648,1115,1558,1585,1592,1593,1594,1597,1601,1604,1610,1620,1621,1623,1632,1649,1653,1661,1684,1686,1688,1689,1691],accordingli:[1639,1684,1688,1689],account:[0,1135,1139,1281,1521,1558,1569,1581,1592,1596,1602,1603,1607,1615,1660,1668,1688,1689,1693,1694],accumulate_product:99,accur:[301,324,325,623,1115,1549,1552,1553,1557,1558,1596,1607,1608,1609,1610,1611,1617,1621,1632,1651,1680,1688,1689],accuraci:[1569,1607,1609,1610,1622,1632,1647,1649,1657,1688,1689,1693],acen:1632,aces2:1597,acesiii:1618,acetylen:[1569,1679,1693,1695],achiev:[878,897,905,1121,1132,1176,1200,1558,1585,1590,1597,1603,1607,1610,1649,1653,1654,1684],acid:[415,1108,1546,1558,1566,1569,1606,1684,1688,1693],acml:1593,acpf:[291,301,997,1025,1126,1128,1533,1558,1569,1594,1617,1622,1627,1632,1693],across:[1138,1490,1558,1593,1608,1610,1621,1636,1679,1689,1695],acs:[1138,1452,1558,1589,1632],act:[13,1569,1637,1647,1686,1693],acta:1589,action:[596,1115,1558,1560],activ:[0,1,2,11,13,14,25,76,84,86,105,126,128,143,148,185,194,213,244,251,290,291,301,409,496,508,526,544,549,611,619,633,662,743,836,913,918,924,1080,1108,1112,1115,1118,1122,1129,1135,1138,1277,1390,1527,1558,1569,1577,1584,1585,1588,1589,1590,1592,1593,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,16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,95,96,101,102,105,113,116,126,128,131,136,137,139,141,142,143,145,147,148,155,195,198,207,208,236,238,241,247,253],arg3:[11,12,13,14,21,22,23,24,25,26,27,28,30,31,32,33,34,35,36,37,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,66,68,69,80,84,85,92,95,101,102,126,128,131,136,141,142,143,148,241,253],arg4:[12,13,22,23,24,27,30,31,32,33,34,35,36,37,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,66,131,136,241],arg5:[12,13,22,23,24,30,31,32,33,34,35,36,37,42,43,44,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,136],arg6:[22,30,31,32,33,34,36,37,42,43,44,47,48,49,50,51,52,53,54,55,56,57,58,59,60,136],arg7:[30,31,32,33,34,37,42,43,44,47,48,49,50,51,52,53,54,55,56,57,58,59,60],arg8:[30,31,32,33,34,37,44,47,48,49,51,52,53,54,55,56,57,58,59,60],arg9:[30,31,32,33,34,44,48,49,51,52,53,54,55,56,57,59],arg:[5,8,13,19,26,28,64,90,92,95,99,100,101,102,105,113,118,127,144,145,146,247,253,257,295,296,316,323,331,332,1593,1602,1650],argo:[600,1115,1558],argon:[1546,1569,1606,1693],argu:0,argument:[0,2,99,102,114,226,250,261,262,291,295,296,301,307,308,309,320,324,325,331,332,538,543,619,653,1115,1558,1593,1594,1596,1597,1602,1604,1606,1610,1617,1619,1623,1626,1630,1636,1642,1645,1646,1647,1650,1651,1652,1653,1660,1661,1668,1673,1677,1679,1683,1691],aris:[1597,1633,1649,1688],arkr:[1546,1606],arm:1653,arn:1606,aromat:1621,around:[2,14,84,105,126,128,143,248,698,1117,1136,1138,1304,1389,1558,1569,1597,1602,1610,1616,1637,1648,1661,1676,1679,1683,1689,1693,1695],arr:[99,146,1648],arrai:[0,1,11,13,14,25,84,97,99,105,113,126,128,143,145,146,148,170,247,253,291,307,308,309,313,314,331,332,360,377,452,488,507,526,550,558,566,573,617,627,628,673,731,732,742,767,772,773,775,777,803,845,929,930,931,932,933,955,956,969,976,984,1018,1019,1021,1027,1030,1031,1034,1035,1041,1044,1045,1065,1066,1069,1070,1071,1072,1074,1075,1077,1086,1101,1106,1107,1109,1111,1112,1115,1116,1118,1119,1122,1125,1126,1127,1128,1129,1133,1138,1222,1411,1440,1448,1451,1462,1464,1465,1468,1479,1499,1511,1524,1533,1534,1538,1544,1558,1569,1594,1596,1597,1600,1604,1606,1608,1614,1623,1626,1631,1636,1639,1640,1650,1651,1652,1661,1677,1680,1683,1684,1686,1688,1689,1691,1692,1693,1695],arrang:[1042,1128,1558,1585,1588,1602,1636,1653,1686],array_interfac:[99,146],array_to_matrix:1648,array_vari:[11,13,14,25,84,126,128,143,148],arraytyp:1652,arrow:0,art:[1621,1632],articl:[1546,1606,1632],artifactu:1649,artifici:1689,arvo:105,arxiv:1589,asarrai:[324,325,1648,1651],ascend:[63,99,558,1115,1558],ascii:[99,1562,1621,1638,1665],ask:[1133,1252,1558,1608,1632,1637,1661,1668,1686],aspect:[0,629,1115,1139,1521,1558,1694],aspir:[1569,1693],assembl:[1110,1638,1686],assert:2,assess:[14,84,126,128,143,1632],assidu:1612,assign:[2,250,1133,1212,1245,1558,1566,1569,1581,1585,1612,1621,1632,1652,1683,1689,1693],assist:[1610,1679,1689],associ:[2,8,20,190,195,198,290,531,539,602,638,1115,1558,1585,1596,1597,1610,1616,1632,1650,1652,1660,1679,1682],assum:[11,13,14,25,84,99,126,128,143,148,295,296,320,412,507,532,617,622,831,1042,1108,1112,1115,1118,1128,1558,1585,1596,1602,1608,1610,1619,1642,1653,1683,1684,1688,1689,1692],assur:1683,asterisk:1653,asymmetr:[301,530,1115,1139,1521,1558,1569,1585,1617,1627,1632,1649,1684,1689,1693,1694],asymptot:[1138,1412,1413,1414,1415,1416,1558,1569,1610,1688,1693],asynchron:[1137,1334,1335,1558,1688],asyncron:[1569,1693],atg0:105,atla:1593,atmospher:1560,atom1:[102,105,969,1125,1558],atom2:[102,969,1125,1558],atom:[8,11,13,14,25,81,84,99,102,105,126,128,130,132,143,148,188,324,325,341,438,507,532,571,585,586,587,588,593,662,980,1017,1019,1043,1109,1112,1115,1125,1127,1128,1133,1135,1138,1208,1216,1218,1219,1222,1225,1226,1227,1228,1243,1257,1259,1267,1268,1281,1282,1452,1468,1491,1493,1494,1546,1558,1560,1566,1569,1576,1579,1581,1585,1589,1593,1596,1597,1603,1604,1606,1607,1609,1610,1612,1621,1622,1626,1627,1632,1633,1636,1637,1642,1645,1650,1651,1653,1657,1661,1679,1683,1686,1688,1689,1692,1693,1695],atom_at_posit:105,atom_format:105,atomic_mass_const:1560,atomic_mass_constant_energy_equival:1560,atomic_mass_constant_energy_equivalent_in_mev:1560,atomic_mass_unit_electron_volt_relationship:1560,atomic_mass_unit_hartree_relationship:1560,atomic_mass_unit_hertz_relationship:1560,atomic_mass_unit_inverse_meter_relationship:1560,atomic_mass_unit_joule_relationship:1560,atomic_mass_unit_kelvin_relationship:1560,atomic_mass_unit_kilogram_relationship:1560,atomic_point_charg:[11,13,14,25,84,126,128,143,148],atomic_unit_of_1st_hyperpolariz:1560,atomic_unit_of_2nd_hyperpolariz:1560,atomic_unit_of_act:1560,atomic_unit_of_charg:1560,atomic_unit_of_charge_dens:1560,atomic_unit_of_curr:1560,atomic_unit_of_electric_dipole_mom:1560,atomic_unit_of_electric_field:1560,atomic_unit_of_electric_field_gradi:1560,atomic_unit_of_electric_polariz:1560,atomic_unit_of_electric_potenti:1560,atomic_unit_of_electric_quadrupole_mom:1560,atomic_unit_of_energi:1560,atomic_unit_of_forc:1560,atomic_unit_of_length:1560,atomic_unit_of_mag_dipole_mom:1560,atomic_unit_of_mag_flux_dens:1560,atomic_unit_of_magnetiz:1560,atomic_unit_of_mass:1560,atomic_unit_of_momum:1560,atomic_unit_of_permitt:1560,atomic_unit_of_tim:1560,atomic_unit_of_veloc:1560,atommap:105,atoms_map:105,atop:[291,1594,1597],attach:[272,570,1115,1558,1597,1619],attain:[1043,1128,1558,1622,1688],attempt:[388,422,464,471,566,1091,1108,1109,1110,1111,1115,1129,1132,1138,1149,1458,1506,1558,1585,1596,1608,1632,1653,1684,1688,1689],attempt_number_:[14,84,126,128,143],attent:[2,319,1593,1655,1659],attojoul:1560,attract:[89,1610,1612,1679,1687,1689,1695],attribut:[0,3,4,10,12,14,62,63,64,65,71,72,79,81,82,83,84,93,96,99,106,109,110,111,112,115,116,120,121,123,124,125,126,128,132,133,140,143,146,235,236,248,320,1619,1642,1648,1689],atz:1588,au2amu:1560,aufbau:1689,aug:[291,301,324,325,1548,1561,1569,1575,1585,1586,1587,1588,1594,1595,1597,1610,1615,1617,1622,1630,1651,1679,1683,1688,1689,1693,1695],augment:[722,791,1117,1118,1558,1585,1588,1610,1633,1640,1661,1692],august:1585,austin:1597,author:[0,1,105,1590,1594,1596,1597,1600,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1618,1620,1621,1622,1624,1625,1626,1633,1634,1635,1638,1640,1642,1643,1645,1648,1649,1650,1653,1654,1655,1656,1657,1658,1680,1687,1688,1689,1690,1692,1694],auto:[899,908,1121,1138,1452,1485,1558,1566,1569,1593,1616,1637,1665,1668,1670,1693],auto_frag:1684,autoab:[1561,1586],autoaux:[1548,1561,1586,1587],autodoc:1616,autogener:[291,1594,1639,1691],autom:[1138,1473,1558,1597,1601,1632,1686,1691],automat:[1,301,324,325,389,556,615,621,622,829,839,869,870,968,1014,1108,1115,1118,1121,1125,1126,1131,1137,1138,1143,1148,1340,1485,1558,1566,1569,1581,1585,1593,1596,1604,1608,1609,1610,1617,1622,1626,1633,1643,1649,1651,1652,1653,1656,1659,1661,1668,1679,1683,1684,1688,1689,1693,1695],aux:[92,101,1688],aux_basi:1688,aux_kei:114,aux_nam:102,aux_overlap:75,auxiliari:[11,13,14,25,73,75,84,92,101,126,128,143,148,335,343,675,702,758,840,847,1022,1116,1117,1118,1119,1120,1128,1137,1138,1344,1345,1392,1558,1566,1569,1581,1585,1609,1610,1621,1622,1628,1653,1679,1687,1688,1689,1693,1695],auxiliary_bond_factor:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],auxilieri:114,auxilliari:[2,994,1126,1558,1569,1622,1668,1693],avail:[1,196,246,255,274,291,307,308,309,324,325,343,344,345,348,350,351,352,353,354,355,356,357,361,430,445,478,480,502,504,534,538,543,553,554,565,567,570,572,584,592,598,609,656,658,660,708,711,799,810,892,997,1014,1104,1106,1109,1111,1112,1115,1117,1118,1121,1124,1126,1130,1131,1137,1148,1340,1380,1558,1569,1585,1590,1591,1592,1594,1596,1597,1600,1602,1603,1604,1607,1608,1609,1610,1612,1613,1614,1615,1616,1618,1619,1621,1622,1623,1624,1625,1626,1627,1633,1634,1635,1641,1642,1643,1649,1650,1651,1652,1654,1657,1658,1659,1660,1668,1674,1675,1679,1680,1682,1683,1685,1686,1688,1690,1691,1693,1695],availbl:1683,aval:[1683,1689],averag:[13,99,105,301,324,325,533,731,732,783,928,1080,1081,1088,1089,1115,1118,1122,1129,1136,1138,1310,1494,1527,1558,1569,1600,1608,1617,1622,1627,1636,1651,1685,1688,1689,1693],avg:[1527,1636],avg_stat:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],avg_weight:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],avogadro:1560,avogadro_const:1560,avoid:[696,917,1117,1122,1558,1569,1585,1592,1593,1597,1600,1601,1602,1604,1607,1608,1610,1622,1636,1649,1653,1668,1670,1672,1686,1688,1689,1693],avx:1690,avxfma:1690,awai:[613,1115,1558,1688,1689],awar:[571,618,1115,1131,1147,1558,1597,1612,1619,1655],awesom:1661,axes:[1133,1243,1558,1653],axi:[105,137,1597,1604,1684,1689],axpi:[12,99],ayala:1589,ayer:1632,azimuth:[1138,1472,1558],azur:[1637,1639],b1g:[917,1122,1558,1600,1680],b1lyp:[301,324,325,1549,1551,1552,1554,1557,1611,1617,1651],b1pw91:[301,324,325,1549,1552,1554,1557,1611,1617,1651],b1u:[917,1122,1558,1600],b1wc:[301,324,325,1549,1552,1554,1557,1611,1617,1651],b2g:[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ake_disable_find_package_pcmsolv:1654,cmake_disable_find_package_simint:1690,cmake_fortran_compil:1593,cmake_fortran_flag:1593,cmake_insist_find_package_:1593,cmake_insist_find_package_chemps2:1600,cmake_insist_find_package_dkh:1615,cmake_insist_find_package_erd:1618,cmake_insist_find_package_gau2grid:1624,cmake_insist_find_package_gdma:1626,cmake_insist_find_package_libefp:1633,cmake_insist_find_package_libint:1634,cmake_insist_find_package_libxc:1635,cmake_insist_find_package_pcmsolv:1654,cmake_insist_find_package_simint:1690,cmake_install_bindir:1593,cmake_install_datadir:1593,cmake_install_includedir:1593,cmake_install_libdir:1593,cmake_install_prefix:1593,cmake_module_path:1593,cmake_prefix_path:[1593,1600,1615,1618,1624,1626,1633,1634,1635,1654,1659,1690],cmakecach:1593,cmakefil:1659,cmakelist:[2,1593,1616,1636,1639,1655,1659,1674],cmat:90,cmbi:1642,cmd:1602,cnv:105,co2:[1569,1693],coars:[1604,1668],codata:1683,code:[1,89,105,149,159,160,161,162,163,164,165,166,172,176,177,178,179,184,206,207,208,213,214,215,216,220,222,231,232,237,238,272,301,304,333,389,412,564,598,654,775,777,830,1023,1042,1043,1108,1113,1115,1118,1128,1138,1525,1544,1558,1562,1568,1569,1580,1585,1590,1594,1596,1597,1600,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1624,1625,1626,1627,1628,1632,1633,1634,1635,1636,1638,1639,1640,1641,1642,1643,1645,1648,1649,1650,1652,1653,1654,1655,1656,1657,1658,1659,1660,1661,1665,1666,1668,1669,1672,1673,1679,1680,1682,1683,1684,1685,1687,1688,1689,1690,1692,1693,1694,1695],codebas:[1592,1593,1612,1628,1638,1665],codeblock:1602,codecov:1639,codemeta:1639,coder:1646,codeset:1593,coef:[73,81,132],coeff:[18,77,1562],coeffic:[1091,1129,1558],coeffici:[0,10,18,73,77,81,96,102,114,116,117,132,661,775,777,790,957,1082,1084,1115,1118,1125,1129,1132,1137,1179,1181,1341,1558,1569,1608,1610,1612,1640,1642,1649,1680,1688,1689,1693],coffe:[291,331,332,1594,1597,1606,1677,1691],cohes:1636,coincid:[105,1597],col:[99,283,1683],colatitud:[1138,1514,1558],coldim:99,collabor:1610,collaps:[282,426,686,756,790,1109,1116,1118,1558,1569,1597,1684,1689,1693],collapse_s:[0,1,2,790,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],collapse_with_last:[0,1,2,427,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],collapse_with_last_cc3:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],collect:[2,1546,1597,1606,1623,1638,1685,1686,1691],colloc:[28,104,145,1624],collocation_s:[28,104],colon:[1619,1633],color1:1604,color2:1604,color:[1593,1604,1621,1637],column:[0,99,283,1048,1128,1133,1265,1558,1585,1588,1594,1608,1626,1649,1661,1683],com:[2,518,1113,1558,1590,1592,1593,1600,1602,1605,1632,1633,1635,1636,1637,1639,1650,1656,1657,1673],com_fix:105,combat:[1610,1689],combin:[16,68,105,141,142,291,526,550,1115,1133,1137,1138,1243,1383,1518,1558,1569,1594,1597,1602,1604,1607,1608,1610,1612,1622,1625,1630,1632,1633,1639,1646,1653,1656,1661,1668,1679,1684,1686,1687,1688,1689,1693,1694],combo:1636,come:[1067,1128,1558,1569,1593,1597,1609,1610,1616,1633,1659,1661,1668,1679,1689,1693,1695],comma:[628,1115,1558,1585,1588,1597,1695],command:[235,236,291,310,538,543,556,571,607,608,618,1115,1131,1147,1558,1585,1591,1592,1594,1597,1601,1604,1621,1623,1626,1628,1630,1637,1639,1647,1651,1652,1659,1661,1679,1683,1684,1685,1695],commenc:1597,comment:[2,105,311,1115,1546,1585,1593,1594,1597,1604,1606,1616,1623,1637,1639,1652,1659,1685,1686,1695],commit:[1593,1601,1636,1637,1638,1655],common:[0,147,1592,1593,1594,1596,1597,1608,1609,1610,1619,1632,1633,1636,1641,1653,1661,1679,1684,1687,1688,1689,1690,1695],commonli:[0,1593,1640,1680,1683,1685],commun:[304,1593,1628,1632,1636,1667,1669],commut:[89,102],comp:[304,398,435,476,500,576,1108,1109,1111,1112,1115,1546,1558,1589,1606,1632],compact:[1591,1610,1619,1622,1633,1689],compactli:1683,compani:1602,companion:[1632,1680],compar:[2,294,1566,1569,1597,1607,1608,1610,1632,1683,1685,1693],compare_:2,compare_valu:[2,284,1593,1684],comparison:[1569,1571,1607,1688,1693],compat:[302,1592,1593,1620,1639,1655,1688],compchem:[302,1620],compens:[1653,1688],competit:1597,compil:[105,1046,1128,1558,1591,1592,1612,1618,1619,1622,1625,1628,1632,1636,1637,1639,1670,1672,1679,1682,1690,1693,1695],compilervar:1593,complain:[1597,1659],complaint:[291,1594],complement:[89,1636],complementari:[313,314,1623,1651],complet:[105,272,301,324,325,398,435,476,500,527,633,698,833,958,1108,1109,1111,1112,1115,1117,1118,1125,1136,1138,1304,1389,1527,1558,1569,1585,1593,1596,1597,1600,1602,1606,1607,1608,1610,1617,1619,1621,1628,1630,1632,1637,1639,1640,1641,1650,1651,1653,1669,1679,1680,1682,1683,1684,1688,1689,1691,1693,1695],complete_basis_set:[291,1594,1597],complex:[428,1109,1546,1558,1566,1569,1585,1597,1606,1608,1610,1622,1623,1632,1645,1653,1668,1675,1679,1682,1683,1684,1688,1692,1693,1695],complex_toler:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],complianc:[1593,1632],compliant:[302,1593,1620],complic:[310,565,1115,1558,1594,1597,1608,1610,1626,1640,1661,1688,1689,1695],compon:[0,110,132,291,301,353,413,414,614,651,666,668,669,813,832,869,1106,1108,1114,1115,1118,1121,1137,1352,1527,1558,1566,1569,1577,1594,1608,1609,1617,1621,1622,1626,1627,1631,1632,1650,1659,1679,1680,1683,1686,1687,1688,1693,1695],compos:[1606,1645,1688],composit:[291,301,324,325,1549,1552,1554,1557,1594,1611,1617,1622,1632,1633,1635,1651],compound:[642,1115,1558,1597,1606,1627,1684],comprehend:1689,comprehens:[1546,1606],compress:[99,146],compris:[1616,1622,1683],compton:1560,compton_wavelength:1560,compton_wavelength_over_2_pi:1560,compuat:1688,comput:[0,1,2,4,11,13,14,20,25,61,65,67,68,70,71,72,73,76,84,87,89,92,93,99,101,102,105,106,109,110,111,115,120,123,125,126,128,136,139,140,141,142,143,145,148,159,188,197,212,252,256,272,291,293,294,295,296,301,307,308,309,314,317,320,323,324,325,331,332,341,347,362,368,373,374,377,380,385,401,427,428,430,431,440,441,446,447,461,465,466,483,484,488,496,526,532,538,543,550,556,557,565,566,572,573,612,617,625,626,632,635,652,655,664,695,696,700,701,702,711,712,720,726,728,736,742,749,758,765,784,808,809,814,820,823,835,836,840,843,844,847,849,857,865,869,870,873,883,888,890,900,936,938,939,940,941,943,944,990,992,993,995,997,1015,1018,1025,1026,1027,1030,1031,1038,1043,1056,1057,1058,1059,1065,1066,1068,1076,1095,1106,1107,1108,1109,1110,1111,1112,1113,1114,1115,1117,1118,1119,1120,1121,1122,1123,1124,1126,1127,1128,1129,1130,1132,1133,1134,1135,1136,1137,1138,1139,1153,1165,1167,1168,1169,1170,1171,1173,1179,1187,1189,1205,1206,1215,1229,1293,1297,1298,1302,1305,1310,1316,1319,1322,1327,1328,1334,1335,1340,1344,1345,1347,1348,1350,1353,1358,1359,1360,1363,1364,1365,1366,1392,1480,1506,1513,1521,1523,1524,1526,1527,1528,1529,1530,1531,1535,1537,1540,1541,1542,1544,1546,1558,1562,1564,1566,1568,1569,1580,1581,1585,1589,1590,1592,1593,1594,1596,1597,1602,1604,1606,1607,1609,1610,1612,1614,1615,1617,1618,1619,1620,1621,1622,1623,1625,1626,1627,1630,1632,1633,1636,1637,1641,1642,1643,1645,1646,1649,1650,1651,1652,1653,1660,1661,1668,1672,1675,1677,1679,1680,1682,1683,1684,1685,1687,1689,1691,1692,1693,1694,1695],comput_s2:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],computation:[0,822,1118,1558,1608,1622,1636,1646,1688],compute_:[14,84,126,128,143],compute_afock:[27,66,131],compute_dens:20,compute_df:61,compute_energi:[11,13,14,25,67,76,84,126,128,143,148,272],compute_esp_over_grid_in_memori:70,compute_field_over_grid_in_memori:70,compute_fock_like_matric:90,compute_funct:[7,80,95,118,127,136,144],compute_fvpi:[14,84,126,128,143],compute_gradi:[11,13,14,25,67,84,126,128,143,145,148,272],compute_guess:129,compute_hessain:145,compute_hessian:[11,13,14,25,67,84,126,128,143,148,272],compute_hk:[27,66,131],compute_initial_:[14,84,126,128,143],compute_mp4_tripl:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],compute_orbit:20,compute_orbital_gradi:[14,84,126,128,143],compute_point:[118,127,144],compute_properti:20,compute_q:[27,66,131],compute_qk:[27,66,131],compute_shel:[4,65,68,71,72,93,106,109,111,115,120,123,125,139,140,141,142,1668],compute_shell_block:1668,compute_spin_contamin:[14,84,126,128,143],compute_state_transf:13,compute_tripl:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],compute_v:145,compute_vx:145,computepotentialmatrix:73,concaten:330,conceiv:[781,1118,1558],concern:[105,1622,1630,1652,1660],concern_mol:105,concert:[1609,1610,1689],concomitantli:1684,concret:[1597,1675],concur:1597,cond:1636,conda:[1,2,1591,1600,1601,1603,1612,1615,1616,1618,1619,1624,1625,1626,1628,1633,1634,1635,1636,1654,1657,1658,1670,1679,1690],conda_build_config:1639,conda_cos6:1593,conda_prefix:1593,condadist:1593,condadoc:1637,condarc:1602,condens:[291,1594],condit:[99,105,307,308,309,974,1125,1138,1396,1558,1593,1607,1609,1610,1622,1623,1636,1646,1649,1689],condition:1636,conduct:[1560,1628,1669],conductance_quantum:1560,conf:1639,conf_spac:1656,confid:1637,config:[1593,1601,1602],configdir:[1600,1615,1618,1624,1626,1633,1634,1635,1690],configur:[0,176,301,315,331,332,633,990,1091,1115,1118,1126,1129,1136,1331,1527,1558,1590,1596,1601,1602,1616,1617,1627,1628,1631,1641,1656,1659,1677,1680,1689,1695],confin:1597,confirm:[2,105,1622],conflict:[1591,1597,1601,1619,1655,1665],conform:1636,confus:[333,628,917,1115,1122,1558,1593,1600,1616,1619,1688],conjug:[894,897,898,1121,1132,1192,1196,1197,1558,1607,1610],conjunct:[533,1115,1558,1606,1684],connect:[0,105,315,381,549,1107,1115,1133,1212,1245,1558,1589,1592,1593,1602,1622,1632,1649,1653,1680,1684],conscienti:[1619,1639],consecut:[1131,1133,1148,1211,1558],consecutive_backstep:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],consensu:1655,consequ:[1619,1649,1661],conserv:[1133,1137,1213,1354,1558,1688],consid:[0,532,539,551,582,638,641,1092,1115,1129,1132,1138,1199,1474,1558,1592,1593,1597,1610,1622,1627,1636,1637,1639,1660,1668,1675,1679,1680,1684,1689,1695],consider:[412,580,623,1108,1115,1558,1596,1606,1610,1621,1649,1686,1688,1689],consist:[0,1,11,13,14,25,84,126,128,143,148,301,324,325,331,332,1118,1138,1527,1544,1569,1597,1601,1607,1608,1613,1617,1622,1628,1632,1633,1636,1637,1641,1651,1672,1677,1680,1689,1691,1693],consol:1604,constant:[8,105,314,343,530,531,553,571,572,575,626,636,647,664,692,1115,1116,1133,1217,1242,1246,1558,1569,1597,1608,1616,1619,1623,1628,1668,1679,1682,1689,1693,1695],constitu:64,constrain:[1133,1217,1558,1569,1607,1610,1632,1641,1689,1693],constraint:[1569,1653,1689,1693],constrast:1621,construct:[0,1,11,13,14,25,84,92,99,101,105,114,126,128,143,145,146,148,301,331,332,580,785,1106,1115,1118,1138,1411,1523,1558,1569,1581,1585,1593,1607,1608,1617,1622,1627,1633,1639,1648,1652,1668,1674,1677,1686,1687,1688,1689,1693],construct_from_pydict:8,constructor:[105,1569,1581,1602,1639,1661,1668,1693],constuct:1639,consult:[331,332,1585,1588,1592,1593,1597,1602,1606,1612,1621,1646,1677,1679,1683],consum:1669,contact:[571,626,1115,1558,1590,1689],contain:[1,2,8,11,13,14,17,25,81,84,96,105,114,119,126,128,136,143,148,302,319,336,585,777,951,984,1041,1044,1045,1047,1077,1115,1118,1124,1126,1128,1558,1562,1569,1581,1585,1590,1591,1593,1597,1600,1603,1604,1606,1608,1609,1610,1615,1618,1619,1620,1621,1622,1623,1624,1626,1633,1634,1635,1637,1642,1643,1650,1652,1653,1654,1659,1668,1674,1679,1680,1684,1686,1688,1689,1690,1692,1693,1695],contamin:[1609,1610,1679,1689,1695],content:[5,86,1135,1292,1558,1562,1597,1603,1619,1639,1655,1683],context:[295,296,1608,1636,1652,1661,1689],contigu:1661,continu:[2,541,563,613,1115,1558,1593,1606,1639,1653,1668,1689,1691],continuum:[546,1115,1134,1540,1558,1596,1602,1631],contract:[8,13,81,102,547,585,1115,1558,1562,1597,1632,1668,1680,1689],contradict:1597,contradictori:1597,contrari:1600,contrast:[1597,1655],contrib:1639,contribut:[61,105,145,291,532,571,626,634,647,783,992,993,1014,1115,1118,1126,1132,1136,1137,1199,1206,1312,1354,1359,1558,1569,1592,1594,1596,1607,1609,1610,1621,1622,1627,1628,1632,1633,1636,1639,1649,1668,1676,1679,1687,1688,1689,1693,1695],contributor:[1609,1637,1639],contriv:[1660,1689],control:[301,310,320,324,325,338,529,532,562,580,584,594,597,601,602,624,640,642,649,652,696,697,705,714,715,716,718,719,724,1043,1117,1128,1132,1203,1513,1558,1592,1593,1597,1598,1599,1607,1608,1610,1617,1619,1622,1626,1628,1636,1639,1642,1646,1649,1650,1651,1653,1660,1679,1684,1689,1692],contruct:[398,435,476,500,1108,1109,1111,1112,1558],conv:[0,1,351,352,358,367,387,394,410,428,429,448,453,456,457,486,509,682,701,705,706,708,709,716,722,724,766,789,798,802,806,824,841,851,852,853,864,872,878,883,897,901,905,953,957,972,973,991,998,1004,1005,1025,1026,1032,1050,1056,1057,1083,1087,1106,1107,1108,1109,1111,1112,1116,1117,1118,1119,1120,1121,1125,1126,1128,1129,1131,1132,1133,1135,1136,1137,1138,1140,1141,1166,1176,1196,1198,1200,1234,1257,1258,1259,1267,1268,1271,1288,1309,1323,1337,1339,1341,1351,1354,1361,1386,1387,1388,1404,1410,1434,1441,1455,1456,1484,1486,1487,1488,1489,1501,1505,1510,1558,1569,1596,1597,1603,1608,1622,1632,1636,1640,1646,1649,1660,1688,1692,1693],conv_tol:[14,84,126,128,143],convcrit:[1569,1693],conveni:[915,917,934,1122,1558,1588,1594,1597,1600,1602,1619,1622,1633,1652,1660,1661,1683,1684,1687,1689,1695],convent:[11,295,296,771,917,1014,1118,1121,1122,1126,1132,1529,1537,1558,1560,1569,1585,1593,1597,1600,1607,1609,1610,1612,1622,1628,1636,1641,1646,1661,1668,1684,1685,1686,1688,1689,1692,1693],conventional_value_of_josephson_const:1560,conventional_value_of_von_klitzing_const:1560,converg:[0,1,2,10,11,96,116,270,282,301,324,325,351,358,387,393,394,410,426,429,448,456,457,472,486,495,505,509,539,540,541,545,551,563,589,602,604,614,617,629,638,641,642,643,644,645,654,656,682,695,698,706,707,708,715,716,724,725,760,766,778,781,789,791,794,795,796,798,802,804,824,872,876,878,897,901,905,919,926,930,957,973,998,1005,1039,1050,1076,1082,1083,1084,1087,1093,1097,1098,1099,1100,1106,1108,1109,1111,1112,1115,1116,1117,1118,1121,1122,1125,1126,1128,1129,1131,1132,1135,1136,1137,1140,1166,1176,1196,1198,1200,1215,1220,1230,1257,1258,1259,1267,1268,1288,1304,1309,1323,1329,1337,1339,1341,1351,1385,1387,1388,1389,1400,1435,1441,1443,1446,1456,1488,1489,1500,1501,1506,1510,1511,1513,1524,1558,1569,1596,1597,1600,1603,1607,1608,1609,1610,1613,1617,1621,1622,1627,1632,1636,1640,1641,1646,1650,1651,1675,1679,1683,1688,1692,1693,1695],convergenceerror:1678,convergnec:[1569,1693],convers:[105,519,1113,1558,1560,1597,1624,1634,1635,1648,1679,1695],convert:[11,13,14,25,64,84,99,126,128,143,146,148,320,324,325,330,386,416,454,523,636,1108,1109,1114,1115,1558,1566,1569,1592,1593,1616,1642,1648,1651,1652,1679,1683,1693,1695],convolut:[1648,1692],cookbook:[343,1693],cooki:1639,cookiecutt:1639,cooler:1661,coord:[105,1569,1684,1693],coordin:[15,102,105,147,529,531,549,553,574,575,576,589,594,636,640,664,1066,1079,1115,1128,1208,1209,1214,1217,1221,1222,1240,1241,1243,1244,1247,1253,1254,1255,1257,1259,1260,1267,1268,1558,1562,1566,1569,1597,1612,1623,1633,1637,1641,1642,1649,1650,1679,1683,1686,1687,1689,1693,1695],coordsi:1653,copi:[2,11,12,13,14,25,64,76,84,99,105,126,128,143,146,148,150,204,268,283,295,296,330,917,1122,1558,1562,1569,1585,1593,1600,1616,1636,1639,1648,1661,1668,1683,1686,1693,1695],coplanar:[1546,1606],copy_file_to_scratch:295,copy_lower_to_upp:99,copy_pymol2:1621,copy_pymol:1621,copy_upper_to_low:99,copyright:1638,corannulen:[1546,1606],core:[0,1,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,272,281,282,291,294,299,301,305,313,314,320,336,354,419,460,550,559,580,582,595,598,601,607,608,617,757,785,852,1043,1058,1106,1108,1109,1115,1118,1120,1128,1137,1138,1353,1452,1476,1549,1550,1551,1552,1554,1558,1562,1564,1566,1569,1570,1593,1594,1597,1608,1609,1610,1611,1616,1617,1621,1622,1628,1632,1636,1638,1641,1642,1643,1648,1651,1652,1665,1669,1675,1679,1680,1683,1688,1692,1693,1695],core_hamiltonian_grad:102,coriani:1589,corl:[291,1594,1595,1597],corl_alpha:[291,1594],corl_basi:[291,1594,1595,1597,1683],corl_schem:[291,301,324,325,1594,1595,1617,1651,1683],corl_wfn:[291,1594,1595],corl_xtpl_helgaker_2:[291,1594,1595,1597,1683],corminboeuf:[1589,1632],cornerston:1689,corr:[102,301,324,325,1138,1414,1549,1552,1553,1557,1558,1611,1617,1651,1688,1694],corr_ansatz:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],corr_ccsd_t:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],corr_charg:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],corr_multp:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],corr_wfn:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],correcli:1668,correct:[0,14,67,84,99,105,126,128,136,143,146,272,291,295,296,301,320,324,325,335,343,401,441,531,554,562,634,658,728,822,837,848,851,908,1108,1109,1115,1117,1118,1120,1121,1132,1136,1137,1138,1165,1305,1319,1346,1349,1350,1366,1371,1397,1411,1412,1413,1414,1415,1416,1430,1465,1524,1525,1529,1533,1537,1544,1545,1546,1549,1550,1552,1554,1556,1558,1560,1562,1565,1566,1569,1570,1581,1585,1593,1594,1595,1597,1602,1606,1607,1608,1609,1617,1618,1622,1625,1626,1627,1628,1629,1630,1641,1642,1649,1651,1656,1672,1680,1682,1683,1684,1685,1688,1689,1693,1694],correctli:[1569,1593,1597,1602,1616,1668,1679,1683,1689,1693,1695],corrector:[689,1116,1558],correl:[0,1,19,62,136,291,294,301,302,324,325,396,434,474,498,582,583,615,632,635,637,660,923,1043,1044,1045,1058,1059,1108,1109,1111,1112,1115,1122,1128,1136,1138,1301,1403,1420,1523,1524,1525,1526,1527,1528,1529,1533,1536,1537,1543,1549,1550,1551,1552,1553,1554,1555,1556,1557,1558,1569,1594,1595,1596,1597,1600,1606,1607,1608,1609,1610,1611,1612,1613,1617,1620,1622,1627,1632,1640,1650,1651,1679,1680,1683,1685,1688,1689,1693,1695],correlationfactor:[77,89,102,1678],correlationt:1678,correspond:[0,8,11,13,14,25,84,92,101,105,114,126,128,143,148,272,282,324,325,330,525,531,547,560,582,619,621,626,628,629,638,661,696,698,743,1115,1117,1118,1136,1138,1304,1389,1445,1558,1569,1588,1593,1603,1607,1610,1614,1622,1626,1627,1633,1649,1650,1651,1653,1680,1684,1687,1688,1689,1692,1693],corrupt:1652,cost:[0,532,661,696,1115,1117,1137,1334,1335,1558,1569,1585,1596,1607,1610,1622,1640,1647,1668,1688,1689,1693],costli:[320,1608,1610,1642],cotton:[15,307,308,309,984,1041,1077,1098,1126,1128,1129,1136,1332,1558,1623,1652,1684],could:[277,566,734,775,781,1115,1118,1138,1389,1558,1593,1594,1597,1602,1630,1636,1668,1675,1679,1683,1684,1695],coulomb:[76,1138,1399,1558,1610,1668,1689],count:[5,282,1619,1636],counter:1639,counterpart:[0,670,1115,1558,1597,1619,1649,1653,1688],counterpois:[1566,1569,1597,1606,1627,1629,1630,1632,1645,1683,1684,1693],coup:1688,coupl:[0,1,2,159,160,161,163,164,165,166,232,291,301,324,325,331,332,391,392,395,397,412,475,487,499,555,571,612,626,647,714,736,742,779,780,783,964,989,990,1038,1107,1108,1109,1110,1111,1112,1113,1115,1117,1125,1126,1128,1129,1137,1303,1340,1524,1527,1535,1542,1558,1560,1569,1579,1585,1588,1590,1593,1594,1595,1597,1598,1599,1600,1601,1602,1603,1604,1606,1607,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1623,1624,1625,1626,1627,1628,1630,1631,1633,1634,1635,1636,1637,1639,1640,1641,1642,1643,1645,1646,1648,1650,1651,1652,1653,1654,1655,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689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558,1610],decalin:1590,decemb:1602,decid:[313,314,1133,1252,1558,1623,1636,1637,1651],decim:[1646,1672,1679,1695],decis:[1592,1675],declar:[1597,1647,1660,1661,1663,1665,1670,1683],decompos:[1632,1646,1649],decomposit:[0,822,863,864,991,995,1118,1121,1126,1138,1386,1484,1487,1558,1569,1581,1622,1632,1649,1661,1688,1689,1693],decon:[1585,1687],decontract:[1022,1128,1558,1569,1683,1687,1693],decor:2,decoupl:[1652,1687],decreas:[0,1593,1601,1604,1610,1679,1695],dedic:1619,deduc:1672,deduct:1672,deep:[11,13,14,25,84,126,128,143,148],deep_copi:[11,13,14,25,84,126,128,143,148],deepdiff:1593,deeper:1619,def2:[1138,1385,1548,1558,1561,1569,1585,1586,1587,1588,1625,1693],def:[1660,1685],default_benchmark_nam:[1546,1606],defer:1675,defi:1673,defin:[64,97,105,244,251,272,280,283,291,301,304,307,308,309,324,325,331,332,538,549,579,600,619,665,1115,1133,1138,1220,1222,1387,1411,1428,1429,1453,1465,1546,1558,1569,1581,1593,1594,1602,1604,1605,1606,1607,1609,1610,1612,1613,1617,1619,1622,1623,1628,1633,1637,1645,1649,1651,1653,1659,1661,1675,1677,1679,1683,1684,1686,1688,1689,1693,1695],definit:[99,105,136,272,291,301,400,479,503,532,589,604,1108,1111,1112,1115,1133,1232,1253,1558,1585,1588,1594,1600,1610,1616,1617,1635,1636,1652,1653,1655,1684,1688,1689,1692],deflect:105,deform:1606,deg:[0,1627],degen:19,degener:[533,654,1115,1558],degeneraci:[0,19,976,1125,1558,1623,1656],degenerci:19,degrad:[1596,1608],degre:[574,948,1097,1115,1124,1129,1558,1568,1585,1588,1610,1623,1653,1684,1688],del_array_vari:[11,13,14,25,84,126,128,143,148],del_scalar_vari:[11,13,14,25,84,126,128,143,148],del_vari:[11,13,14,25,84,126,128,143,148],delai:[1597,1683],delet:[86,87,389,516,558,583,639,1108,1113,1115,1558,1593,1596,1597,1619,1637,1639,1661,1684],delete_diis_fil:38,delete_tei:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],deleteri:1655,delic:1621,delimit:[1597,1616,1652],deloc:[1133,1260,1558,1621,1653],delta1:[291,1594],delta2:[291,1594],delta2_basi:[291,1594,1595],delta2_schem:[291,1594,1595],delta2_wfn:[291,1594,1595],delta2_wfn_less:[291,1594,1595],delta3_basi:[291,1594,1595],delta3_schem:[291,1594,1595],delta3_wfn:[291,1594,1595],delta3_wfn_less:[291,1594,1595],delta4_basi:[291,1594,1595],delta4_schem:[291,1594,1595],delta4_wfn:[291,1594,1595],delta4_wfn_less:[291,1594,1595],delta5_basi:[291,1594,1595],delta5_schem:[291,1594,1595],delta5_wfn:[291,1594,1595],delta5_wfn_less:[291,1594,1595],delta:[6,76,99,291,301,324,325,693,771,1116,1118,1137,1343,1366,1558,1569,1594,1597,1617,1621,1651,1653,1679,1688,1689,1693,1695],delta_:[291,1594,1595,1610,1622,1688],delta_alpha:[291,1594],delta_basi:[291,1594,1595,1597],delta_i:1622,delta_schem:[291,1594,1595],delta_v:282,delta_wfn:[291,1594,1595,1597],delta_wfn_less:[291,1594,1595],deltan_:1594,demand:[660,1115,1558,1622,1688],demo:[1569,1693],demonstr:[1569,1585,1626,1649,1650,1659,1668,1683,1684,1689,1692,1693],den:[1569,1693],denable_adcc:1,denable_chemps2:1600,denable_cpp:1603,denable_dkh:1615,denable_erd:1618,denable_gdma:[1593,1626],denable_libefp:1633,denable_pcmsolv:1654,denable_simint:1690,denomin:[0,99,713,729,904,1117,1121,1133,1136,1137,1138,1234,1326,1342,1343,1507,1558,1592,1688,1690,1692],denominator_algorithm:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1689,1690,1691,1692,1694,1695],denominator_delta:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1689,1690,1691,1692,1694,1695],denominator_occ:94,denominator_vir:94,denot:[0,452,1109,1558,1585,1596,1607,1610,1688],dens:[99,146,836,1118,1558,1648],densiti:[2,11,13,14,20,25,61,74,75,84,92,101,102,126,128,136,143,145,148,159,172,178,215,281,291,298,301,302,310,320,324,325,331,332,365,368,369,370,371,372,566,571,584,622,626,632,635,641,643,654,695,698,702,705,707,708,712,716,718,729,758,776,820,835,836,840,847,857,858,922,926,995,1029,1031,1038,1083,1107,1113,1115,1117,1119,1120,1121,1122,1126,1128,1129,1137,1138,1344,1345,1387,1388,1389,1390,1391,1392,1400,1410,1474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io:1560,electron_g_factor:1560,electron_gyromag_ratio:1560,electron_gyromag_ratio_over_2_pi:1560,electron_helion_mass_ratio:1560,electron_mag_mom:1560,electron_mag_mom_anomali:1560,electron_mag_mom_to_bohr_magneton_ratio:1560,electron_mag_mom_to_nuclear_magneton_ratio:1560,electron_mass:1560,electron_mass_energy_equival:1560,electron_mass_energy_equivalent_in_mev:1560,electron_mass_in_u:1560,electron_molar_mass:1560,electron_muon_mag_mom_ratio:1560,electron_muon_mass_ratio:1560,electron_neutron_mag_mom_ratio:1560,electron_neutron_mass_ratio:1560,electron_proton_mag_mom_ratio:1560,electron_proton_mass_ratio:1560,electron_schem:1604,electron_tau_mass_ratio:1560,electron_to_alpha_particle_mass_ratio:1560,electron_to_shielded_helion_mag_mom_ratio:1560,electron_to_shielded_proton_mag_mom_ratio:1560,electron_triton_mass_ratio:1560,electron_volt:1560,electron_volt_atomic_mass_unit_relationship:1560,electron_volt_hartree_relationship:1560,electron_volt_hertz_relationship:1560,electron_volt_inverse_meter_relationship:1560,electron_volt_joule_relationship:1560,electron_volt_kelvin_relationship:1560,electron_volt_kilogram_relationship:1560,electrophil:1604,electrostat:[11,13,14,25,72,76,84,89,110,126,128,143,148,938,939,943,1123,1137,1363,1558,1569,1585,1588,1604,1621,1627,1642,1650,1654,1679,1688,1693,1695],electrostaticint:1678,eleg:1695,elem:105,element:[0,13,64,88,99,105,135,146,301,307,308,309,324,325,343,466,507,532,572,584,624,641,784,822,1110,1112,1115,1118,1132,1137,1190,1344,1558,1585,1588,1596,1607,1609,1610,1612,1617,1621,1623,1628,1633,1645,1649,1651,1653,1661,1674,1680,1684,1686,1688,1689,1694,1695],elementari:[1560,1602,1608,1628],elementary_charg:1560,elementary_charge_over_h:1560,elez:105,elf:[1031,1128,1558,1604],elfa:[1031,1128,1558,1604],elfb:[1031,1128,1558,1604],elif:1660,elig:1602,elimin:[73,585,742,781,833,1115,1118,1558,1639,1689],ell_:1588,els:[86,105,198,823,882,949,950,951,1118,1121,1124,1138,1461,1558,1612,1623,1625,1626,1638,1642,1660],elsewher:[1591,1619,1666],elst10:[1137,1344,1532,1543,1558,1679,1688,1695],elst12:[1543,1688],elst13:[1543,1688],elst:[76,1531,1532,1543,1569,1621,1627,1688,1693],elucid:[1610,1689],emb:1626,embarrasingli:1594,embarrass:[1628,1637,1682],embarrassingli:[1606,1675,1691],embed:[1062,1128,1135,1541,1558,1593,1606,1621,1631,1632,1675],embedding_charg:1645,embellish:1683,embpot:[1138,1471,1558],emerg:1675,emit:1639,eml:1565,emona:1688,emonb:1688,emphas:[0,1632],emphasi:1610,empir:[272,335,1610,1653,1688],empirical_dispers:1610,empirical_dispersion_resourc:272,empiricaldispers:1678,emploi:[0,105,291,619,783,811,1115,1118,1137,1138,1343,1452,1558,1564,1594,1597,1606,1632,1652,1653,1687,1688,1692],empti:[99,146,170,272,1027,1030,1128,1558,1569,1597,1604,1625,1639,1648,1659,1693],emsl:[1585,1636],enabl:[1,1014,1024,1126,1128,1135,1137,1138,1284,1285,1367,1388,1558,1571,1593,1600,1602,1603,1615,1618,1622,1623,1626,1633,1636,1649,1654,1668,1673,1675,1688,1689,1690],enable_:1636,enable_adcc:[1,1593],enable_ambit:1593,enable_auto_bla:1593,enable_auto_lapack:1593,enable_brianqc:[1590,1593],enable_ccsort:1593,enable_cct3:1593,enable_chemps2:[1593,1600],enable_cpp:[1593,1603],enable_dkh:[1593,1615],enable_efp:105,enable_erd:[1593,1618],enable_gdma:[1593,1626],enable_gpu_dfcc:1593,enable_languag:1593,enable_libefp:[1593,1633],enable_libint1t:1593,enable_mdi:1593,enable_openmp:1593,enable_pastur:1593,enable_pcmsolv:[1593,1654],enable_plugin_test:1593,enable_psi4fockci:1593,enable_qm:105,enable_simint:[1593,1690],enable_snsmp2:1593,enable_transqt2:1593,enable_v2rdm_casscf:1593,enantiom:[1569,1693],encapsul:[1610,1689],enclos:1597,encod:[105,1616,1633,1659],encount:[0,613,695,1115,1117,1558,1585,1588,1608,1609,1661,1684,1689],encourag:[654,1115,1558,1602,1621,1637],end:[0,2,5,135,657,792,797,882,949,950,951,1115,1118,1121,1124,1133,1138,1215,1444,1461,1506,1558,1591,1593,1594,1597,1602,1604,1606,1610,1619,1623,1627,1632,1636,1639,1642,1652,1653,1661,1675,1679,1683,1684,1685,1687,1689,1692,1694,1695],endif:1593,endloop:124,energet:[0,1621,1687,1689],energi:[0,2,11,13,14,25,76,84,105,126,128,143,148,160,166,184,272,281,291,294,298,302,304,305,307,308,309,314,318,320,323,324,325,365,394,401,408,417,429,441,456,519,525,531,538,543,554,556,558,565,567,572,574,583,592,598,614,615,617,622,624,638,649,655,664,695,696,706,707,710,723,728,749,766,781,783,789,798,804,810,824,869,870,872,889,910,913,930,936,938,939,940,941,943,944,998,1008,1009,1010,1039,1043,1084,1087,1107,1108,1109,1113,1114,1115,1117,1118,1121,1122,1123,1124,1126,1128,1129,1131,1132,1133,1136,1137,1138,1140,1143,1148,1153,1163,1164,1165,1166,1168,1169,1188,1203,1258,1309,1340,1343,1351,1441,1489,1499,1513,1523,1524,1525,1526,1527,1528,1529,1530,1531,1532,1533,1535,1536,1537,1538,1539,1540,1541,1542,1543,1544,1545,1546,1558,1560,1566,1568,1569,1570,1572,1576,1578,1581,1582,1585,1590,1593,1594,1595,1596,1597,1600,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1618,1619,1620,1621,1622,1623,1625,1627,1628,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1569,1606,1617,1649,1679,1684,1693,1695],ethin:[1546,1569,1606,1693,1695],ethylen:[1569,1679,1693,1695],ethyn:[1569,1679,1684,1693],etot:1602,euclidean:147,eugen:[1622,1633],euler:1633,eur:1632,eval:114,evalu:[282,298,323,525,554,561,565,572,573,623,636,664,835,954,1008,1009,1010,1033,1115,1118,1125,1126,1128,1137,1138,1343,1353,1358,1359,1360,1380,1405,1407,1499,1558,1569,1594,1604,1607,1608,1609,1610,1613,1622,1628,1632,1641,1649,1653,1679,1688,1689,1693,1695],evangelista:[1589,1604,1632,1637,1680,1687],evangelisti:[783,822,1118,1558],even:[105,301,324,325,395,527,547,571,622,664,1108,1115,1131,1133,1137,1138,1145,1220,1363,1364,1365,1454,1490,1558,1593,1596,1608,1609,1610,1616,1617,1619,1622,1633,1636,1637,1646,1651,1653,1679,1683,1684,1689,1695],evenli:1614,event:[1596,1601],eventu:[734,1118,1558,1597,1610,1689],ever:[1593,1623,1651,1659,1679,1695],everi:[99,291,568,657,761,1043,1115,1118,1128,1133,1138,1229,1233,1454,1558,1569,1590,1592,1593,1594,1597,1601,1616,1619,1622,1625,1632,1639,1653,1659,1674,1688,1689,1693,1694],everyon:1655,everyth:[2,14,84,126,128,143,618,1115,1131,1147,1558,1593,1619,1636,1637,1639,1660,1679,1695],evid:1610,ewald:[1138,1399,1401,1558],ex_allow:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],ex_level:[0,1,2,767,769,807,808,823,838,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],ex_lvl:[742,1118,1558],exact:[99,136,565,664,683,783,822,1115,1116,1118,1132,1138,1194,1204,1400,1402,1558,1560,1607,1610,1632,1639,1668,1684,1687,1688,1689],exactli:[291,781,1118,1558,1569,1585,1594,1607,1612,1633,1684,1689,1693],examin:[1581,1593,1597,1632,1688],exampl:[0,1,2,11,92,99,101,105,146,291,295,296,298,301,302,304,307,308,309,310,313,314,320,323,324,325,331,332,336,526,531,550,558,566,573,585,617,621,628,1115,1558,1569,1578,1581,1585,1590,1593,1594,1595,1596,1597,1600,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1615,1616,1617,1618,1619,1620,1622,1623,1624,1625,1626,1627,1630,1632,1633,1634,1635,1636,1640,1641,1642,1643,1645,1646,1647,1648,1650,1651,1652,1653,1654,1659,1661,1668,1674,1675,1677,1679,1683,1684,1685,1686,1689,1690,1692,1693,1695],example_psi4rc_fil:1619,exc:[0,1596],exce:[807,808,823,1014,1118,1126,1558,1619,1622,1645],exceed:[324,325,725,1117,1558,1651,1689],exceedingli:1610,excel:[1609,1619,1659,1674,1688],except:[87,269,270,271,273,274,275,276,277,278,279,281,282,284,285,286,291,324,325,565,568,589,590,591,598,609,613,621,622,1043,1115,1128,1558,1569,1585,1592,1593,1594,1597,1600,1608,1609,1610,1616,1621,1622,1646,1647,1651,1652,1660,1672,1679,1683,1688,1689,1693,1695],excess:[0,525,1115,1558,1648,1688],exch10:[1137,1344,1352,1532,1543,1558,1688],exch11:[1543,1688],exch12:[1543,1688],exch:[76,1137,1138,1343,1353,1368,1369,1374,1416,1531,1532,1543,1558,1569,1621,1627,1688,1693],exch_scale_alpha:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1689,1690,1691,1692,1694,1695],exchang:[76,92,101,136,301,324,325,940,962,966,983,1123,1125,1137,1138,1340,1347,1348,1352,1363,1369,1402,1518,1549,1550,1551,1552,1553,1554,1555,1556,1557,1558,1562,1585,1588,1597,1610,1611,1617,1621,1627,1632,1641,1651,1668,1679,1689,1695],excit:[0,1,14,84,126,128,143,149,161,360,362,373,429,430,432,445,452,455,456,477,482,483,501,506,525,565,566,567,569,570,598,616,619,622,636,649,739,742,743,748,767,768,776,807,808,816,838,916,990,1044,1074,1106,1107,1109,1111,1112,1115,1118,1122,1126,1128,1131,1136,1138,1142,1143,1318,1329,1462,1464,1511,1523,1544,1558,1564,1569,1585,1588,1597,1600,1608,1610,1622,1632,1636,1641,1654,1656,1661,1679,1680,1684,1692,1693,1695],excitation_rang:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],excitedst:0,exclam:1585,exclud:[105,775,990,1118,1126,1558,1593,1622,1680],exec:[1637,1685],execut:[0,2,87,105,272,336,573,1115,1131,1148,1558,1569,1570,1591,1597,1600,1601,1602,1604,1607,1609,1612,1616,1618,1619,1625,1626,1627,1628,1629,1633,1637,1639,1643,1659,1675,1679,1683,1693],exercis:1570,exhaust:105,exhibit:[1607,1610,1640],exist:[2,86,105,759,1118,1558,1592,1593,1594,1596,1597,1602,1608,1610,1616,1619,1621,1639,1659,1674,1675,1679,1684,1687,1689,1695],exit:[235,236,294,1564,1602,1604],exot:[432,1109,1558,1569,1602,1693],exp:[81,1661],expand:[99,432,1109,1558,1569,1593,1631,1649,1692,1693],expans:[0,361,540,564,759,783,1016,1018,1106,1115,1118,1127,1135,1294,1558,1596,1608,1626,1632,1640,1645,1680,1688,1692],expect:[102,105,293,294,565,567,1115,1558,1568,1569,1593,1597,1607,1610,1621,1630,1637,1652,1661,1679,1688,1689,1693,1695],expedit:1675,expens:[0,301,661,822,1115,1118,1558,1596,1607,1608,1617,1620,1640,1643,1644,1675,1689],experi:[1605,1632],experienc:[1619,1622,1637],experiment:[533,535,561,581,650,741,747,749,775,1115,1118,1558,1610],expert:[2,11,13,14,25,84,113,126,128,143,148,301,324,325,385,1133,1210,1422,1558,1593,1597,1598,1599,1610,1617,1619,1636,1651,1652,1661,1683,1689],expertis:1655,explain:[1607,1619,1621,1666],explan:[597,1115,1558,1602,1619,1679,1695],explanatori:[531,1115,1558],explicit:[0,287,311,678,1116,1558,1569,1593,1594,1597,1602,1603,1612,1619,1665,1670,1692,1693],explicit_hamiltonian:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],explicitli:[0,298,320,543,568,582,633,641,642,646,648,822,845,894,1067,1115,1118,1119,1121,1128,1131,1132,1142,1192,1558,1569,1593,1597,1604,1619,1621,1622,1627,1642,1652,1654,1661,1684,1688,1689,1692,1693],exploit:[530,659,1115,1558,1603,1632,1654],explor:[1610,1679],explos:1609,expon:[8,18,77,81,336,1020,1127,1558,1569,1597,1626,1661,1688,1693],exponenti:[1594,1596,1610,1640,1649],export_:[1636,1674],expos:[1669,1675],express:[0,105,330,749,1018,1118,1127,1558,1594,1597,1607,1610,1616,1626,1630,1632,1649,1688],ext:[1569,1693],ext_will_vari:1593,extend:[5,105,654,734,873,1115,1118,1121,1132,1168,1169,1558,1597,1610,1625,1630,1632,1687,1689],extens:[8,489,497,512,1111,1112,1558,1569,1585,1593,1596,1597,1607,1608,1610,1612,1614,1619,1621,1622,1628,1632,1633,1653,1683,1684,1693,1695],extent:[11,13,14,25,84,126,128,143,148,955,1034,1125,1128,1558,1604,1610,1650,1682],extern1:[1569,1689,1693],extern2:[1569,1693],extern3:[1569,1693],extern:[0,1,2,11,13,14,25,73,84,126,128,143,148,203,248,280,543,599,625,636,666,668,669,741,948,1042,1115,1118,1124,1128,1132,1179,1181,1466,1482,1515,1558,1569,1585,1588,1590,1593,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1641,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1675,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1690,1691,1692,1693,1694,1695],external_:1636,external_cpscf_perturb:[14,84,126,128,143],external_potenti:[14,84,126,128,143],external_potential_symmetri:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],externalpotenti:[11,13,14,25,84,126,128,143,148,1138,1442,1558,1678],externalproject_add:1636,extra:[99,105,146,272,299,319,696,1117,1133,1209,1558,1593,1597,1602,1612,1621,1637,1648,1653,1689],extract:[0,1,74,345,1106,1558,1597,1602,1612,1616,1688,1689,1692,1695],extract_subset:[105,1684,1688],extrapol:[291,301,324,325,393,472,495,541,645,703,704,705,760,761,762,763,787,788,789,794,867,1082,1084,1085,1108,1111,1112,1115,1117,1118,1121,1129,1132,1136,1138,1159,1160,1161,1190,1307,1308,1329,1435,1436,1437,1446,1558,1566,1569,1595,1597,1607,1617,1630,1632,1636,1649,1651,1682,1683,1689,1693],extrem:[629,1115,1558,1609,1610,1632,1649,1689],exval:[110,1650],eye:105,eyval:[110,1650],ezval:[110,1650],f12:[89,102,1548,1561,1586,1587],f12_double_commut:89,f12_squar:89,f12g12:[89,102],f_a:1688,f_b:1688,f_formchk:[302,1620],f_p:1607,fa_subset:[11,13,14,25,84,126,128,143,148],facil:1675,facilit:[1593,1675,1684],fact:[1610,1661],facto:[1610,1619],factor:[99,105,283,560,638,672,891,970,986,987,1000,1001,1012,1115,1116,1121,1125,1126,1132,1133,1135,1137,1138,1139,1182,1209,1286,1287,1368,1369,1409,1498,1521,1558,1560,1593,1604,1609,1610,1622,1652,1661,1679,1688,1689,1694,1695],factori:[16,102,114,1668],faegri:1632,fail:[2,269,270,282,284,324,325,1138,1443,1558,1569,1593,1597,1637,1639,1651,1653,1686,1689,1693],fail_on_maxit:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],failur:[2,124,294,1593,1600,1610,1689],fair:1655,fairli:[248,1608,1610,1640,1679,1689,1695],fake:1639,fall:[551,563,602,1115,1558,1585,1600,1615,1618,1624,1626,1633,1634,1635,1637,1654,1660,1689,1690],fallen:1608,fals:[8,13,14,61,84,89,95,99,102,105,126,128,143,146,180,235,236,255,256,263,272,289,290,291,295,296,302,315,320,336,357,362,368,370,372,379,380,381,382,384,395,396,403,408,412,413,414,415,417,418,419,424,427,433,434,445,450,451,455,458,460,466,467,474,487,489,491,493,497,498,501,512,519,533,536,554,555,559,561,562,582,583,596,605,610,614,615,629,635,636,637,639,649,651,652,656,678,683,711,712,714,718,723,734,735,736,740,749,750,751,755,765,769,770,771,779,786,787,807,808,809,811,813,814,815,820,823,830,831,833,834,835,836,857,861,863,865,869,870,873,882,888,889,890,900,904,910,914,919,920,922,923,946,949,950,951,961,964,978,980,983,988,990,992,995,997,1002,1006,1007,1008,1009,1010,1011,1012,1013,1015,1024,1042,1043,1055,1061,1062,1080,1081,1082,1088,1091,1106,1107,1108,1109,1110,1111,1112,1113,1115,1116,1117,1118,1120,1121,1122,1123,1124,1125,1126,1128,1129,1132,1133,1135,1136,1137,1138,1153,1163,1164,1167,1168,1169,1170,1171,1173,1179,1181,1187,1188,1189,1210,1214,1215,1220,1223,1224,1233,1240,1241,1253,1262,1263,1264,1272,1273,1277,1280,1284,1285,1289,1291,1306,1310,1313,1314,1318,1320,1327,1329,1334,1335,1340,1346,1347,1348,1350,1352,1353,1363,1364,1365,1382,1385,1390,1430,1442,1447,1453,1454,1461,1466,1467,1469,1474,1476,1477,1478,1480,1495,1496,1497,1500,1504,1512,1518,1558,1590,1594,1596,1597,1600,1603,1604,1607,1608,1609,1610,1619,1620,1622,1623,1625,1637,1642,1646,1647,1648,1649,1653,1654,1668,1679,1688,1689,1692],falsi:1610,falter:1593,famili:[343,1585,1593,1622],familiar:[1592,1622,1668,1695],fannfann:[1546,1606],faonfann:[1546,1606],faonfaon:[1546,1606],faoofann:[1546,1606],faoofaon:[1546,1606],faoofaoo:[1546,1606],faq:[1619,1628,1670],far:[0,304,533,1115,1558,1597,1602,1610,1675,1679,1689],faradai:1560,faraday_const:1560,faraday_constant_for_conventional_electric_curr:1560,farm:[1606,1675],fashion:[0,1606,1613,1633,1643,1657],fast:[1593,1608,1619,1639,1661,1689],fastdf:[1138,1395,1399,1401,1558],faster:[547,580,1014,1115,1126,1558,1591,1607,1610,1612,1619,1622,1625,1640,1649,1661,1679,1688,1689,1695],fastest:[1562,1597],fatal_error:1593,fault:1596,faulti:[105,1618],faver:[1546,1606],favg:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],favg_ccsd_t:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],favg_start:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],favor:[287,311,1138,1471,1558,1607,1608,1661],favorit:[1546,1606],fb_subset:[11,13,14,25,84,126,128,143,148],fcfo:[301,324,325,1549,1552,1553,1557,1611,1617,1651],fcharg:105,fchk:[74,303,310,1626,1628,1631,1674],fchkwriter:1678,fci:[0,1,2,291,301,320,331,332,770,1527,1558,1569,1580,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1628,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1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39,1668,1688],latex:[1616,1652],latter:[0,2,304,430,530,534,583,604,654,660,1109,1115,1138,1511,1558,1569,1593,1596,1597,1606,1607,1608,1609,1610,1621,1654,1655,1685,1688,1692,1693],lattic:1560,lattice_parameter_of_silicon:1560,launch:[1609,1619],law:[1560,1589,1597],layer:[1661,1668,1674,1675],layout:[1591,1619,1628,1665,1669,1675,1689],lbl:1623,lcao:1632,lcc2:[1524,1627],lccd:[291,301,324,325,331,332,1529,1533,1537,1569,1594,1617,1622,1632,1646,1651,1677,1693],lccsd:[291,301,1524,1533,1569,1594,1617,1622,1627,1632,1646,1693],ld_library_path:[1593,1602,1659],lda0:[301,324,325,1549,1552,1554,1555,1557,1611,1617,1651],lda:[1137,1377,1558,1562,1569,1661,1692,1693],ldd:1602,ldot:[1626,1689],lead:[638,1115,1558,1596,1607,1610,1612,1619,1632,1648,1649,1661,1688,1689],leak:1672,learn:[1637,1659],least:[0,341,389,660,787,788,789,1108,1115,1118,1558,1569,1592,1593,1596,1601,1604,1609,1614,1632,1636,1639,1643,1689,1690,1693],leav:[105,285,1138,1388,1558,1585,1593,1602,1619,1636,1637,1639],lebedev:[1138,1425,1426,1433,1558,1610],lechner:1589,lectur:1621,led:1610,left:[99,291,363,385,422,470,471,514,1107,1108,1109,1111,1113,1558,1562,1594,1595,1596,1607,1610,1613,1627,1652,1655,1680,1688,1689,1692],leftarrow:[0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,454,455,456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,476,477,478,479,480,481,482,483,484,485,486,487,488,489,490,491,492,493,494,495,496,497,498,499,500,501,502,503,504,505,506,507,508,509,510,511,512,513,514,515,516,517,518,519,520,521,522,523,524,525,526,527,528,529,530,531,532,533,534,535,536,537,538,539,540,541,542,543,544,545,546,547,548,549,550,551,552,553,554,555,556,557,558,559,560,561,562,563,564,565,566,567,568,569,570,571,572,573,574,575,576,577,578,579,580,581,582,583,584,585,586,587,588,589,590,591,592,593,594,595,596,597,598,599,600,601,602,603,604,605,606,607,608,609,610,611,612,613,614,615,616,617,618,619,620,621,622,623,624,625,626,627,628,629,630,631,632,633,634,635,636,637,638,639,640,641,642,643,644,645,646,647,648,649,650,651,652,653,654,655,656,657,658,659,660,661,662,663,664,665,666,667,668,669,670,671,672,673,674,675,676,677,678,679,680,681,682,683,684,685,686,687,688,689,690,691,692,693,694,695,696,697,698,699,700,701,702,703,704,705,706,707,708,709,710,711,712,713,714,715,716,717,718,719,720,721,722,723,724,725,726,727,728,729,730,731,732,733,734,735,736,737,738,739,740,741,742,743,744,745,746,747,748,749,750,751,752,753,754,755,756,757,758,759,760,761,762,763,764,765,766,767,768,769,770,771,772,773,774,775,776,777,778,779,780,781,782,783,784,785,786,787,788,789,790,791,792,793,794,795,796,797,798,799,800,801,802,803,804,805,806,807,808,809,810,811,812,813,814,815,816,817,818,819,820,821,822,823,824,825,826,827,828,829,830,831,832,833,834,835,836,837,838,839,840,841,842,843,844,845,846,847,848,849,850,851,852,853,854,855,856,857,858,859,860,861,862,863,864,865,866,867,868,869,870,871,872,873,874,875,876,877,878,879,880,881,882,883,884,885,886,887,888,889,890,891,892,893,894,895,896,897,898,899,900,901,902,903,904,905,906,907,908,909,910,911,912,913,914,915,916,917,918,919,920,921,922,923,924,925,926,927,928,929,930,931,932,933,934,935,936,937,938,939,940,941,942,943,944,945,946,947,948,949,950,951,952,953,954,955,956,957,958,959,960,961,962,963,964,965,966,967,968,969,970,971,972,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erlapint:1678,overli:0,overload:[5,8,13,19,26,28,64,90,92,95,99,100,101,102,105,113,118,127,144,145,146,247,253,257,1672],overrid:[105,272,291,618,654,769,845,984,1003,1019,1115,1118,1119,1126,1127,1131,1143,1147,1558,1593,1594,1597,1608,1610,1612,1619,1622,1626,1670,1683],overridden:[272,1645,1659,1689],overriden:[291,1594],overrul:[291,1594],overview:[0,1593,1597,1613,1628,1648,1670],overwrit:[1133,1230,1558,1569,1594,1653,1693],overwritten:[105,272,1597,1612,1627,1639],ovvv:[1569,1693],own:[1592,1593,1597,1602,1626,1632,1633,1636,1637,1668,1674,1688],owner:[1636,1637],oxford:1589,oxid:[1569,1693],oxygen:[0,1564,1569,1640,1680,1689,1693],ozon:[1569,1693],p4c4:1597,p4c4_info:1597,p4dep:1593,p4dev:1602,p4env:[1592,1593,1602],p4mol:1684,p4util:[2,1648,1652,1692],p_gaussian:[1138,1422,1558],p_slater:[1138,1422,1558,1610],pack:[90,99,146,1581],packag:[0,1,1046,1128,1558,1591,1593,1600,1603,1612,1615,1618,1619,1624,1625,1626,1628,1631,1633,1634,1635,1636,1637,1639,1641,1654,1657,1658,1690],pad:283,page:[1589,1602,1610,1616,1621,1628,1636,1638],pai:1593,pain:1661,pair:[0,4,65,71,72,93,105,106,109,111,115,120,123,125,140,301,400,401,408,417,441,479,480,503,504,661,781,989,990,1020,1108,1109,1111,1112,1115,1118,1126,1127,1533,1546,1558,1569,1606,1617,1626,1627,1632,1641,1652,1668,1679,1688,1692,1693,1695],pair_energies_print:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],pairpq:1668,pairr:1668,pam:1668,papajak:[1585,1588,1589,1679,1695],paper:[734,1118,1558,1569,1610,1615,1621,1632,1650,1656,1661,1688,1693],paragraph:[1606,1661],parallel:[0,1,2,197,256,527,581,1115,1546,1558,1585,1588,1590,1592,1593,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1628,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1675,1676,1677,1678,1680,1682,1683,1684,1685,1686,1687,1688,1689,1690,1692,1694,1695],param:[105,1549,1550,1551,1554,1610,1611,1612],param_tweak:272,paramet:[0,11,13,14,25,84,92,95,99,101,105,126,128,136,143,146,148,270,272,281,282,291,294,298,301,302,304,305,307,308,309,310,315,318,319,320,323,324,325,327,331,332,338,341,415,615,725,780,781,903,989,1007,1108,1115,1117,1118,1121,1126,1131,1132,1133,1138,1148,1190,1194,1195,1204,1262,1401,1402,1403,1411,1419,1420,1428,1429,1465,1549,1550,1552,1554,1556,1558,1560,1565,1569,1590,1594,1596,1597,1604,1606,1607,1610,1611,1612,1613,1614,1617,1620,1622,1623,1626,1633,1641,1642,1645,1648,1649,1650,1651,1661,1672,1677,1688,1689,1693],parameter:[2,301,324,325,1549,1552,1554,1556,1557,1611,1617,1651],parametr:1692,parent:[105,1060,1128,1558,1592,1659],parent_symmetri:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],parenthes:[8,1585,1592,1623],parenthesi:1588,parenthet:1627,parker:[105,1589,1632,1688],parr:[1589,1610],parrish:[295,296,1589,1604,1609,1610,1621,1632,1637,1650,1688,1689],pars:[276,330,1134,1276,1558,1569,1585,1597,1619,1652,1683,1693],parser:[327,1569,1597,1632,1636,1684,1693],parsingerror:1678,part:[0,2,272,291,531,560,621,634,637,638,1108,1115,1138,1495,1524,1546,1558,1562,1566,1569,1577,1593,1594,1597,1601,1606,1607,1610,1619,1632,1636,1637,1639,1653,1659,1674,1679,1688,1689,1693,1695],parti:1636,partial:[0,99,357,598,619,665,1106,1115,1138,1484,1490,1558,1607,1610,1618,1622,1623,1632,1637,1649,1653,1679,1680,1689,1695],partial_cholesky_factor:99,partialcholeski:[1138,1485,1558,1689],particip:[1597,1637],particl:[13,342,368,369,370,371,372,584,712,728,742,776,820,823,836,857,858,1107,1115,1117,1118,1120,1526,1558,1560,1607,1608,1622,1632,1636,1641,1649,1650,1656,1674,1680,1689,1694],particular:[86,195,198,218,236,525,526,550,585,597,617,636,642,775,777,1115,1118,1558,1569,1585,1590,1593,1594,1597,1601,1602,1606,1609,1610,1612,1625,1630,1632,1639,1653,1659,1660,1679,1680,1684,1685,1688,1689,1693],particularli:[2,388,422,464,471,568,585,589,590,591,592,609,1108,1109,1110,1111,1115,1132,1149,1558,1596,1602,1607,1608,1610,1614,1618,1619,1634,1639,1675,1684,1688,1689],partit:[76,1569,1593,1610,1621,1632,1650,1688,1693],pascal:[1139,1520,1558,1694],pass:[0,2,11,13,14,25,64,84,86,92,99,101,10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42,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],perturb_with:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],peter:[1594,1604],petit:[102,1639],petite_list1:102,petite_list:[102,130],petitelist:[99,102,130,1678],pfxc:1593,ph3:[1569,1693],phase:[395,412,771,774,832,1108,1118,1138,1512,1558,1596,1689,1692],phenol:[1569,1621,1693],phenomen:1610,phenomenolog:1692,phenyl:[1621,1684],phenylacetylen:[1569,1693],phenylbenzenesulfonamid:1684,phenylenedinitren:1584,phenylmethanol:1684,phenylpropanenitril:1684,phi:1653,phi_0:[1596,1608],phi_:[531,1115,1558,1596,1608,1610,1680,1689],phi_i:[1596,1608],phi_n:[1031,1128,1558,1604],phi_point:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],philosophi:[1592,1655,1674],phosphinothioylsulfanylethyl:1684,phosphoryl:1684,photon:1641,php:1604,phy:[304,398,435,476,500,650,833,1108,1109,1111,1112,1115,1118,1137,1368,1546,1558,1569,1589,1594,1606,1615,1632,1688,1693],physconst:1616,physic:[105,343,577,1115,1558,1569,1581,1596,1597,1610,1616,1619,1628,1632,1679,1688,1689,1693,1695],physicist:1609,physreva:1589,pick:[845,1043,1119,1128,1558,1604,1622,1639,1688,1689,1695],pictur:[1621,1688],pid:[86,295,296,1619],piec:[1569,1597,1610,1675,1693],piecuch:[1569,1589,1608,1693],pin:[1610,1639],pinch:1593,pint:1593,piotr:1589,pip:[1601,1604,1616,1656,1657],pipek:[116,621,980,1115,1125,1558],pipelin:1639,pittner:[1136,1298,1558],pitzer:[11,13,14,25,84,126,128,143,148,600,1115,1558],pitzer_to_ci_order_onel:13,pitzer_to_ci_order_twoel:13,pivot:99,pk_algo:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],pk_all_nonsym:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],pk_max_bucket:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],pk_no_incor:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],pk_ref:[1569,1693],pkg:1639,pkzb:[301,324,325,1549,1552,1556,1557,1611,1617,1651],place:[0,1,2,99,354,1106,1558,1569,1585,1593,1594,1597,1602,1608,1610,1616,1619,1626,1633,1636,1639,1646,1647,1652,1653,1655,1659,1661,1666,1679,1680,1683,1684,1689,1691,1693,1695],placehold:1602,plai:[102,1689],plain:[1594,1616,1659],plan:[1591,1602,1619,1628,1632,1636,1639,1655],planar:[1569,1653,1693],planck:1560,planck_const:1560,planck_constant_in_ev_:1560,planck_constant_over_2_pi:1560,planck_constant_over_2_pi_in_ev_:1560,planck_constant_over_2_pi_times_c_in_mev_fm:1560,planck_length:1560,planck_mass:1560,planck_mass_energy_equivalent_in_gev:1560,planck_temperatur:1560,planck_tim:1560,plane:[105,137,1569,1585,1597,1633,1684,1693],platform:[1589,1602,1619,1631,1659],pleas:[0,1590,1608,1610,1615,1616,1619,165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597,1602,1622,1650,1683],preprint:[1589,1632],preprocess:[330,1619],preprocessor:[1619,1683],prereleas:1639,prerequisit:[1590,1632,1682],prescrib:105,presenc:[291,627,948,1115,1124,1558,1564,1569,1579,1594,1689,1693],present:[0,2,272,291,305,331,332,566,595,598,775,892,1115,1118,1121,1133,1243,1558,1569,1593,1594,1597,1603,1607,1608,1609,1610,1612,1616,1618,1619,1621,1622,1625,1633,1636,1637,1639,1640,1649,1653,1654,1655,1660,1675,1677,1680,1683,1684,1689,1690,1691,1693],preserv:[105,334,1597,1639,1652,1692],preset:1689,presort:[61,1562,1689],presort_so_tei:90,press:[1546,1589,1606,1632,1679],pressur:[1139,1520,1558,1560,1569,1693,1694],presum:1652,pretti:1688,prevent:[136,145,1138,1506,1558,1609,1619,1652,1661,1672,1683,1684,1688,1692],previou:[291,334,426,430,637,698,700,756,1043,1095,1109,1115,1117,1118,1128,1129,1131,1132,1133,1136,1138,1148,1179,1215,1237,1238,1239,1304,1389,1558,1562,1593,1594,1596,1597,1610,1619,1622,1639,1649,1668,1679,1683,1684,1688,1689,1695],previous:[244,251,285,778,1118,1131,1148,1558,1593,1608,1619,1622,1625,1660,1689,1695],prim:81,primari:[20,75,846,1104,1120,1130,1133,1137,1138,1221,1336,1384,1558,1569,1585,1593,1597,1606,1609,1610,1619,1622,1639,1652,1653,1668,1679,1687,1688,1693,1695],primarili:[105,1610,1619,1632,1639,1675],primit:[8,81,1020,1127,1558,1626,1661,1675],primitivetyp:1678,princip:[1133,1243,1558,1653,1689],principal_ax:[1133,1243,1558],principl:[654,1115,1558,1589,1597,1632,1679,1695],print:[0,1,2,8,9,11,13,14,15,16,25,28,64,73,75,76,84,86,87,88,99,102,104,105,113,114,117,118,126,127,128,136,143,144,145,146,148,227,228,229,230,272,276,279,284,286,289,294,302,307,308,309,324,325,328,329,330,338,341,345,353,369,403,407,408,417,444,455,482,506,601,616,624,636,657,671,674,755,781,816,817,834,889,922,923,1017,1036,1048,1064,1106,1107,1108,1109,1111,1112,1115,1118,1121,1122,1127,1132,1133,1136,1138,1188,1215,1262,1313,1382,1477,1478,1492,1504,1506,1517,1558,1585,1588,1590,1593,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1670,1671,1673,1674,1676,1677,1678,1679,1680,1683,1684,1685,1686,1687,1689,1690,1691,1692,1694,1695],print_atom_vector:99,print_basi:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],print_bond_angl:105,print_clust:105,print_density_threshold:136,print_detail:[80,95,136],print_detail_out:8,print_dist:105,print_dpd_lookup:90,print_energi:[14,67,84,126,128,143],print_global_opt:113,print_gradi:67,print_head:[14,26,76,84,92,101,126,128,143,145,1637],print_hessian:67,print_in_input_format:105,print_level:330,print_lvl:[14,84,126,128,143],print_mat:[1048,1128,1558,1661],print_mo:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],print_module_opt:113,print_noon:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],print_opt_param:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],print_orbit:[14,84,126,128,143],print_out:[8,9,15,16,64,67,73,80,87,88,95,99,105,114,118,127,136,144,146,272,307,308,309,313,314,324,325,1623,1651,1679,1683,1684,1685,1695],print_out_in_angstrom:105,print_out_in_bohr:105,print_out_of_plan:105,print_preiter:[14,84,126,128,143],print_rotational_const:105,print_stdout:[1597,1606],print_tensor_pqq:75,print_trail:76,print_trajectory_xyz_fil:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],print_vari:1683,print_vector:13,print_vib:1623,printf:1672,printout:1692,prior:[618,1115,1131,1138,1147,1449,1558,1585],priori:[1668,1689],prioriti:[389,1108,1558,1596,1597,1619],pritchard:[1618,1628,1631,1632,1637],privat:[14,84,126,128,143,1632],privileg:[1138,1513,1558,1692],probabl:[2,654,829,1115,1118,1558,1593,1604,1610,1616,1636,1639,1659,1679,1695],probe:1632,problem:[0,270,275,276,279,281,282,286,388,422,455,464,471,566,695,1108,1109,1110,1111,1115,1117,1132,1138,1149,1389,1558,1571,1593,1596,1597,1602,1607,1608,1610,1618,1621,1622,1632,1633,1637,1641,1655,1659,1661,1672,1679,1688,1689,1690,1692,1695],problemat:[1621,1641,1649,1684],proc:1670,proce:[105,307,308,309,324,325,597,1115,1558,1592,1593,1602,1622,1623,1651,1688],procedur:[0,10,96,105,116,272,291,334,388,422,430,453,464,471,629,643,644,645,661,698,731,732,772,773,818,866,881,978,989,1007,1108,1109,1110,1111,1115,1117,1118,1121,1125,1126,1132,1138,1149,1158,1180,1453,1454,1456,1457,1558,1566,1569,1593,1594,1596,1597,1607,1608,1609,1610,1619,1621,1622,1628,1632,1636,1638,1640,1645,1649,1650,1652,1659,1660,1679,1680,1683,1684,1685,1688,1689,1691,1693,1695],process:[0,2,86,330,527,918,1115,1122,1558,1569,1592,1597,1600,1608,1610,1616,1619,1620,1621,1636,1637,1655,1668,1675,1679,1682,1683,1686,1689,1693,1695],process_grid:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],process_input:1686,processor:[1138,1479,1558,1592],prochnow:[1589,1632],procrout:[1597,1610,1616,1660,1692],prodcut:[14,84,126,128,143],produc:[76,320,601,624,783,1115,1118,1138,1453,1558,1597,1602,1604,1606,1610,1642,1653,1659,1668,1687,1688,1689,1691,1692],product:[0,14,84,99,126,128,143,147,282,623,1115,1558,1585,1588,1596,1607,1608,1609,1610,1621,1622,1632,1661,1668,1686,1688,1689,1692,1694],product_count:282,profici:1602,profil:1628,program:[105,203,235,236,242,243,272,291,301,324,325,389,531,537,543,547,566,568,571,573,579,584,596,600,605,613,617,624,636,638,647,665,666,668,669,725,781,785,1043,1108,1115,1117,1118,1127,1128,1131,1148,1534,1536,1558,1569,1570,1585,1589,1590,1593,1594,1596,1597,1598,1599,1602,1604,1605,1607,1608,1610,1612,1617,1619,1622,1625,1626,1628,1631,1632,1640,1642,1643,1644,1651,1653,1667,1675,1679,1683,1685,1686,1688,1689,1693,1694,1695],programm:[1619,1652,1659,1668,1669,1675],progress:[105,1597,1653],prohibit:1593,proj:1593,project:[11,13,14,25,75,84,114,126,128,143,148,301,341,438,530,574,664,1109,1115,1133,1138,1215,1385,1558,1590,1593,1601,1608,1616,1617,1622,1632,1636,1637,1639,1648,1659,1661,1675,1676,1689,1692],project_dens:75,project_rot:341,project_tran:341,prompt:[105,1593,1602,1679,1684],proof:1597,prop:[0,70,332,1596,1636,1650,1677,1678,1684],prop_al:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],prop_root:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],prop_sym:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],propag:[1,25,149,1106,1132,1172,1523,1558,1593,1628,1632,1641],propan:1684,proper:[565,638,1115,1558,1590,1593,1597,1610,1640,1643,1671,1689],properli:[1610,1619],properti:[0,1,2,14,20,84,126,128,143,145,298,320,323,331,366,373,374,446,447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psif_cc_tmp11:1562,psif_cc_tmp1:1562,psif_cc_tmp2:1562,psif_cc_tmp3:1562,psif_cc_tmp4:1562,psif_cc_tmp5:1562,psif_cc_tmp6:1562,psif_cc_tmp8:1562,psif_cc_tmp9:1562,psif_cc_tmp:1562,psif_chkpt:[1562,1619],psif_ci_c_fil:1562,psif_ci_d_fil:1562,psif_ci_hd_fil:1562,psif_ci_s_fil:1562,psif_civect:1562,psif_cphf:1562,psif_dboc:1562,psif_dcc_abcd1:1562,psif_dcc_abcd2:1562,psif_dcc_abci2:1562,psif_dcc_abci3:1562,psif_dcc_abci4:1562,psif_dcc_abci5:1562,psif_dcc_abci:1562,psif_dcc_evec:1562,psif_dcc_iajb:1562,psif_dcc_ijab:1562,psif_dcc_ijak2:1562,psif_dcc_ijak:1562,psif_dcc_ijkl:1562,psif_dcc_ovec:1562,psif_dcc_qso:1562,psif_dcc_r2:1562,psif_dcc_sort_start:1562,psif_dcc_t2:1562,psif_dcc_temp:1562,psif_dct_dens:1562,psif_dct_dpd:1562,psif_derinfo:1562,psif_detca:1562,psif_df_tensor:1562,psif_dfmp2_aia:1562,psif_dfmp2_qia:1562,psif_dfocc_ab:1562,psif_dfocc_amp:1562,psif_dfocc_den:1562,psif_dfocc_iabc:1562,psif_dfocc_int:1562,psif_dfocc_miabc:1562,psif_dfocc_temp:1562,psif_dfscf_a:1562,psif_dfscf_bj:1562,psif_dfscf_bji:1562,psif_dfscf_k:1562,psif_dft_grid:1562,psif_dscf:1562,psif_eom_cm:1562,psif_eom_cmnef:1562,psif_eom_d:1562,psif_eom_r:1562,psif_eom_sia:1562,psif_eom_sijab:1562,psif_eom_tmp0:1562,psif_eom_tmp1:1562,psif_eom_tmp:1562,psif_eom_tmp_xi:1562,psif_eom_xi:1562,psif_grad:1562,psif_halft0:1562,psif_halft1:1562,psif_hess:1562,psif_intco:1562,psif_libdii:1562,psif_libtrans_a_ht:1562,psif_libtrans_b_ht:1562,psif_libtrans_dpd:1562,psif_mcscf:1562,psif_mo_aa_tei:1562,psif_mo_aa_tpdm:1562,psif_mo_ab_tei:1562,psif_mo_ab_tpdm:1562,psif_mo_bb_tei:1562,psif_mo_bb_tpdm:1562,psif_mo_hess:1562,psif_mo_lag:1562,psif_mo_opdm:1562,psif_mo_r12:1562,psif_mo_r12t2:1562,psif_mo_tei:1562,psif_mo_tpdm:1562,psif_occ_dens:1562,psif_occ_dpd:1562,psif_occ_iabc:1562,psif_oei:1562,psif_old_chkpt:1562,psif_optk:1562,psif_ps_tensor:1562,psif_psimrcc_integr:1562,psif_psimrcc_restart:1562,psif_sad:1562,psif_sapt_aa_df_int:1562,psif_sapt_ab_df_int:1562,psif_sapt_amp:1562,psif_sapt_bb_df_int:1562,psif_sapt_ccd:1562,psif_sapt_dim:1562,psif_sapt_lrint:1562,psif_sapt_monomera:1562,psif_sapt_monomerb:1562,psif_sapt_temp:1562,psif_scf_mo:1562,psif_so_d1eri:1562,psif_so_d1oei:1562,psif_so_erf_tei:1562,psif_so_erfc_tei:1562,psif_so_pk:1562,psif_so_pksuper1:1562,psif_so_pksuper2:1562,psif_so_presort:1562,psif_so_r12:1562,psif_so_r12t1:1562,psif_so_tei:1562,psif_tpdm_halftran:1562,psif_tpdm_presort:1562,psif_wk_pk:1562,psifil:[1616,1639],psiimporterror:1678,psimrcc:[301,343,1558,1559,1563,1569,1617,1628,1641,1693],psinet:1639,psio:[86,87,99,1569,1693],psio_entri:[86,1678],psio_open_new:86,psio_open_old:86,psioh:[343,1619,1628],psiomanag:87,psipath:[105,1585,1597,1612,1619,1625,1633,1659,1686],psipep:1628,psireturntyp:[214,215,1678],psitest:1639,psithon1:[1569,1693],psithon2:[1569,1570,1693],psithon:[2,839,1118,1558,1593,1619,1628,1629,1632,1637,1641,1647,1653,1679,1691,1694],psitutori:1602,psivar:[323,1569,1650,1688,1693,1694],psize:1668,pt2:[1136,1301,1558,1569,1680,1693],pt_energi:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],pte:[1134,1274,1558,1579,1596,1603,1654],pthread:[1593,1602,1632],ptpss:[301,1549,1550,1551,1552,1554,1556,1611,1617],ptype:1645,pubchem1:[1569,1693],pubchem2:[1569,1693],pubchem:[1569,1581,1589,1683,1693],publish:[0,1638,1643,1688],pulai:[398,400,435,476,500,541,604,1108,1109,1111,1112,1115,1133,1260,1546,1558,1589,1606,1640,1689],pull:[341,1592,1593,1637,1639,1654,1684],pure:[0,81,82,783,1067,1118,1128,1558,1593,1597,1610,1633,1659,1661,1679,1682,1695],puream:[0,1,2,8,648,1115,1558,1561,1566,1569,1577,1585,1586,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1693,1694,1695],purpl:1604,purpos:[272,622,628,1015,1115,1126,1138,1473,1476,1558,1569,1609,1610,1612,1619,1632,1652,1661,1680,1685,1692,1693],purvi:[541,1115,1558,1589,1596,1622],purview:1636,push:[1592,1637,1639,1674],push_back:1668,push_back_external_potenti:[14,84,126,128,143],put:[0,319,1608,1636,1666,1672,1684],pv5z:[291,1548,1561,1586,1587,1593,1594,1689],pv6z:[1548,1561,1586,1587],pv_5pd_z:[1548,1561,1586,1587],pv_6pd_z:[1548,1561,1586,1587],pv_dpd_z:[1548,1561,1585,1586,1587],pv_qpd_z:[1548,1561,1586,1587],pv_tpd_z:[1548,1561,1586,1587],pvdz:[11,291,301,324,325,1548,1561,1564,1565,1566,1569,1570,1572,1575,1578,1582,1584,1585,1586,1587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1558,1563,1569,1585,1589,1591,1594,1596,1597,1602,1606,1607,1608,1609,1610,1612,1613,1614,1617,1619,1621,1622,1623,1626,1627,1632,1639,1640,1642,1647,1649,1650,1651,1652,1653,1654,1657,1659,1660,1661,1668,1674,1675,1679,1680,1683,1684,1686,1687,1688,1689,1690,1693,1694,1695],seed:[432,1109,1558],seed_atom:105,seek:[86,1138,1511,1513,1558,1593,1602,1608,1609,1692],seem:[654,734,1115,1118,1558,1593,1618,1661,1688,1689,1690],seen:[1593,1660,1668,1679,1683,1695],segment:[547,1115,1558],seidl:1632,sekino:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],select:[0,2,13,320,389,399,439,478,502,534,565,742,781,822,1108,1109,1111,1112,1115,1118,1138,1395,1422,1473,1558,1585,1592,1593,1596,1602,1608,1609,1612,1622,1625,1636,1641,1642,1646,1649,1653,1660,1679,1688,1689],select_mp3:1660,selector:1609,self:[1,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,25,26,27,28,29,38,61,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,80,81,84,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,113,114,115,116,117,118,119,120,123,125,126,127,128,129,130,131,135,136,137,138,139,140,141,142,143,144,145,146,147,148,272,301,321,322,324,325,331,332,531,655,1115,1118,1138,1527,1544,1558,1602,1607,1608,1610,1612,1613,1617,1625,1628,1632,1641,1648,1651,1661,1673,1677,1680,1689],sem:[0,352,759,781,785,1106,1118,1558,1608],sem_maxit:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],semi:[1569,1689,1693],semicanon:[0,1,2,386,621,1115,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],semicanonic:[14,84,126,128,143,1569,1609,1693],semicanonical_orb:13,semicolon_separ:2,semidefinit:99,semiloc:1612,semtest:[759,1118,1558,1608],send:1619,sens:[0,829,1118,1558,1597,1630,1652,1659],sensibl:[105,1597,1610,1625],sensit:[1079,1128,1558,1606,1623,1642,1652,1683,1685],sent:[1562,1597,1619],separ:[0,8,92,101,105,301,338,518,558,573,617,628,658,784,815,1023,1113,1115,1118,1128,1134,1138,1275,1401,1419,1420,1558,1569,1593,1597,1607,1610,1616,1617,1619,1621,1630,1633,1636,1650,1652,1653,1654,1657,1679,1683,1684,1688,1689,1693,1694,1695],seper:[136,1569,1693],seperman:1593,septemb:[1014,1126,1558,1593,1622],seq1:[306,317],seq2:317,sequenc:[291,1569,1585,1594,1602,1659,1675,1693],sequenti:[291,527,660,1115,1558,1594],seri:[99,307,308,309,324,325,330,527,809,812,1115,1118,1558,1606,1608,1609,1610,1612,1621,1622,1623,1651,1679,1689,1695],serial:[99,105,146,1569,1622,1693],serif:1593,serv:[1,334,1569,1616,1639,1683,1693],serverdata:315,servic:1637,session:[1569,1602,1683,1693],set:[0,2,4,8,11,13,14,18,20,25,65,67,71,72,73,74,77,84,86,87,88,92,93,95,99,101,102,105,106,109,111,112,113,114,115,120,123,125,126,128,136,137,140,143,145,146,148,170,189,198,205,209,226,227,228,230,235,236,245,247,253,254,255,256,259,272,287,290,291,298,301,302,304,307,308,309,310,313,314,320,323,324,325,330,334,335,336,337,338,341,412,430,530,534,538,543,544,547,549,556,560,562,566,571,573,585,601,605,607,608,611,615,617,618,621,622,629,633,636,641,642,646,648,653,662,670,702,712,715,758,775,783,809,839,840,846,847,869,870,878,882,897,905,949,950,951,1020,1022,1066,1067,1077,1104,1108,1109,1115,1117,1118,1119,1120,1121,1124,1127,1128,1130,1131,1132,1133,1135,1136,1137,1138,1139,1142,1147,1176,1200,1203,1211,1220,1230,1254,1255,1279,1325,1336,1344,1345,1352,1384,1385,1390,1392,1461,1477,1521,1549,1552,1554,1557,1558,1565,1566,1569,1570,1572,1581,1582,1590,1591,1592,1596,1597,1600,1602,1603,1604,1605,1606,1607,1608,1609,1610,1611,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1628,1630,1632,1633,1634,1635,1636,1637,1638,1640,1641,1642,1643,1646,1647,1648,1649,1650,1651,1652,1654,1656,1657,1660,1661,1668,1669,1674,1675,1679,1680,1682,1684,1688,1689,1690,1691,1692,1693,1694,1695],set_aa_int_nam:90,set_ab_int_nam:90,set_active_frag:105,set_alpha:[80,95],set_ansatz:[118,127,144],set_ao_cor:26,set_arrai:[11,13,14,25,84,113,126,128,143,148],set_array_vari:[11,13,14,25,84,126,128,143,148,1616],set_atomic_fit_bas:129,set_basis_all_atom:105,set_basis_by_label:105,set_basis_by_numb:105,set_basis_by_symbol:105,set_basisset:[11,13,14,25,84,102,126,128,143,148,1688],set_bb_int_nam:90,set_bibtex:67,set_block:[99,146],set_bool:113,set_c_alpha:136,set_c_omega:136,set_c_os_alpha:136,set_c_ss_alpha:136,set_ci_guess:13,set_cit:[67,80,95,136],set_com:105,set_connect:105,set_current_modul:113,set_cutoff:[92,101],set_d:145,set_da_ao:110,set_da_mo:110,set_da_so:110,set_db_ao:110,set_db_mo:110,set_db_so:110,set_debug:[129,145],set_default_namespac:[86,1688],set_default_path:[87,1619],set_delta:6,set_density_cutoff:[80,95],set_density_toler:136,set_deriv:[7,118,127,136,144],set_deriv_density_backtransform:61,set_descript:[67,80,95,136],set_do_j:[92,101],set_do_k:[92,101],set_do_vv10:136,set_do_wk:[92,101],set_doubl:113,set_dpd_id:90,set_dpd_int_fil:90,set_energi:[11,13,14,25,84,126,128,143,148],set_external_cpscf_perturb:[14,84,126,128,143],set_external_potenti:[11,13,14,25,84,126,128,143,148],set_frequ:[11,13,14,25,84,126,128,143,148],set_full_geometri:105,set_geometri:[105,1684],set_gga:[80,95],set_ghost_frag:105,set_global_opt:[1652,1660],set_global_option_python:1689,set_grac_alpha:136,set_grac_beta:136,set_grac_shift:136,set_gradi:[11,13,14,25,84,126,128,143,148],set_hessian:[11,13,14,25,84,126,128,143,148],set_ignore_refer:61,set_input_units_to_au:105,set_int:113,set_jk:[14,84,126,128,143],set_keep_dpd_so_int:90,set_keep_ht_int:90,set_keep_iwl_so_int:90,set_lagrangian:[11,13,14,25,84,126,128,143,148],set_legacy_frequ:[11,13,14,25,84,126,128,143,148],set_local_opt:[1652,1660],set_lock:136,set_lsda_cutoff:[80,95],set_mass:105,set_max_point:136,set_memori:[26,90,92,101,1679,1683],set_memory_byt:1683,set_meta:[80,95],set_meta_cutoff:[80,95],set_method:26,set_mo_cor:26,set_modul:[11,13,14,25,84,126,128,143,148],set_module_opt:[1679,1683],set_molecular_charg:[105,1689],set_multipl:[105,301,1617,1689],set_nam:[11,13,14,25,67,80,84,95,105,126,128,136,143,148],set_nthread:26,set_nuclear_charg:105,set_num_thread:1619,set_nvec:12,set_omega:[80,92,95,101],set_omega_alpha:[92,101],set_omega_beta:[92,101],set_omp_nthread:[92,101],set_opt:[290,1679,1683,1692],set_orbit:[13,90],set_output_fil:[1679,1692],set_param:[18,77],set_paramet:[80,95],set_pid:86,set_point:[118,127,144],set_point_group:105,set_postscf_density_label:74,set_print:[11,13,14,25,84,90,92,101,102,126,128,129,143,145,148],set_proven:105,set_psio:90,set_read_glob:113,set_reference_wavefunct:[11,13,14,25,84,126,128,143,148],set_sad_basisset:[14,84,126,128,143],set_sad_fitting_basisset:[14,84,126,128,143],set_scalar_vari:[11,13,14,25,84,126,128,143,148],set_schwarz_cutoff:26,set_so_tei_fil:90,set_specific_path:[87,1619],set_specific_retent:[87,1619],set_str:113,set_str_i:113,set_tei_already_presort:90,set_titl:[110,138],set_tpdm_already_presort:90,set_tpdm_presort:61,set_tweak:95,set_unit:105,set_vari:[11,13,14,25,84,105,126,128,143,148,1616,1674,1685],set_vv10_b:136,set_vv10_c:136,set_wcombin:[92,101],set_write_dpd_so_tpdm:90,set_x_alpha:136,set_x_beta:136,set_x_omega:136,setabl:[1569,1693],setenv:[1593,1602,1619],setnam:73,settl:[1637,1689],setup:[1593,1600,1619,1639],sever:[0,2,105,291,892,1068,1121,1128,1546,1558,1569,1585,1588,1590,1594,1597,1602,1604,1605,1606,1607,1608,1609,1610,1612,1619,1622,1625,1630,1632,1637,1639,1640,1641,1649,1653,1660,1666,1679,1686,1688,1689,1693,1695],sextupl:[301,1617,1643,1644],sf1:[1569,1693],sf4:[1569,1693],sf_restrict:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],sfree:[634,1115,1558],sfx2c:[1569,1693],sg0:[1138,1417,1558],sg1:[1138,1417,1558,1565,1610],sgi:[532,1115,1558],shall:0,shallow_copi:[11,13,14,25,84,126,128,143,148],sham:[14,84,126,128,143,320,1589,1610,1642,1661,1688,1689],shannon:[1656,1657],shannonhouck:1656,shape:[99,146,1546,1606,1648,1689],share:[86,189,1585,1588,1590,1593,1597,1600,1602,1603,1604,1606,1612,1615,1616,1618,1619,1621,1624,1626,1632,1633,1634,1635,1636,1637,1654,1659,1660,1685,1686,1690],shared_object:[86,87],shared_ptr:[1661,1668,1672],sharedmatrix:[11,70,1668],shaw:[1589,1628,1631],shebang:1593,shell:[0,1,2,4,8,65,68,71,72,81,93,102,106,109,111,115,120,123,125,140,141,142,543,582,585,617,633,638,652,809,813,1043,1118,1128,1131,1138,1144,1145,1490,1558,1569,1585,1588,1590,1592,1593,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1671,1672,1673,1674,1676,1677,1678,1679,1680,1683,1684,1685,1686,1687,1689,1690,1691,1692,1693,1694,1695],shell_block_signific:1668,shell_ext:6,shell_on_cent:8,shell_signific:[68,69,141,142,1668],shell_to_ao_funct:8,shell_to_basis_funct:8,shell_to_cent:8,shellinfo:[5,1678],shellpair:1668,shells_iter:89,shells_local_to_glob:9,sherril:[1546,1569,1589,1594,1606,1608,1632,1637,1640,1642,1649,1686,1688,1693],sherrill_gold_standard:1594,shg:[626,1115,1558],shield:[626,1115,1558,1560],shielded_helion_gyromag_ratio:1560,shielded_helion_gyromag_ratio_over_2_pi:1560,shielded_helion_mag_mom:1560,shielded_helion_mag_mom_to_bohr_magneton_ratio:1560,shielded_helion_mag_mom_to_nuclear_magneton_ratio:1560,shielded_helion_to_proton_mag_mom_ratio:1560,shielded_helion_to_shielded_proton_mag_mom_ratio:1560,shielded_proton_gyromag_ratio:1560,shielded_proton_gyromag_ratio_over_2_pi:1560,shielded_proton_mag_mom:1560,shielded_proton_mag_mom_to_bohr_magneton_ratio:1560,shielded_proton_mag_mom_to_nuclear_magneton_ratio:1560,shift:[0,12,105,136,283,626,652,660,707,713,729,868,876,911,912,1093,1115,1117,1121,1122,1129,1136,1137,1138,1326,1372,1373,1375,1415,1558,1597,1600,1622,1636,1639,1649,1679,1688,1689],ship:1597,shortcod:1639,shortcut:1608,shorter:[0,1569,1693],shortest:[1133,1255,1558],shorthand:[1021,1128,1558,1594],shortli:1661,should:[0,2,11,13,14,25,84,86,87,99,105,126,128,136,143,146,148,291,331,332,341,385,543,546,560,566,567,574,577,589,598,604,617,752,781,809,839,845,1016,1077,1108,1115,1118,1119,1127,1128,1132,1133,1136,1138,1153,1263,1511,1542,1558,1569,1585,1593,1594,1596,1597,1602,1604,1606,1607,1608,1609,1610,1614,1616,1619,1620,1621,1626,1628,1630,1632,1633,1636,1637,1639,1648,1649,1652,1654,1655,1657,1659,1660,1661,1667,1668,1669,1672,1675,1677,1679,1680,1683,1684,1686,1687,1688,1689,1692,1693,1695],shouldn:[1636,1652],show:[105,1569,1594,1597,1602,1604,1606,1608,1610,1616,1621,1630,1653,1679,1684,1688,1693,1695],showcas:[1569,1693],shown:[1585,1597,1607,1633,1650,1656,1657,1661,1680,1684,1688,1689,1692,1694],shuffl:105,shy:0,side:[102,105,248,623,1115,1558,1593,1610,1616,1625,1652,1655,1660,1672,1682,1692],sidebar:1616,sidechain:[1546,1606],siev:1689,sigma:[0,13,734,771,790,831,834,967,1118,1125,1558,1562,1569,1610,1621,1689,1693],sigma_:1610,sigma_overlap:[0,1,2,1558,1585,1588,1590,1594,1596,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615,1616,1617,1618,1619,1620,1621,1622,1623,1624,1625,1626,1627,1630,1631,1632,1633,1634,1635,1636,1637,1639,1640,1642,1643,1645,1646,1648,1649,1650,1651,1652,1653,1654,1656,1657,1658,1659,1660,1661,1662,1664,1666,1667,1668,1671,1672,1673,1674,1676,1677,1678,1680,1683,1684,1685,1686,1687,1688,1689,1690,1691,1692,1694,1695],sigma_xi:137,sigma_xz:137,sigma_yz:137,sign:[1585,1597,1606,1616,1627,1661,1683],signal:[2,1672],signatur:1672,signifi:[546,1115,1558],signific:[0,68,141,142,1607,1609,1610,1661,1668,1689],significantli:[105,385,525,532,547,598,696,1108,1115,1117,1558,1585,1607,1608,1612,1619,1649,1668,1689],silicon:1560,silver_schem:1604,similar:[0,162,291,341,430,1109,1558,1593,1594,1596,1607,1608,1613,1633,1636,1643,1649,1653,1668,1674,1683,1689],similarli:[1602,1607,1652,1679,1695],simint:[343,1046,1128,1558,1593,1628,1631,1636,1693],simint_dir:1690,simint_vector:1690,simintconfig:1690,simmonett:[1589,1607,1614,1618,1620,1626,1632,1633,1637,1643,1650,1654,1680,1689],simpl:[0,2,285,291,1133,1245,1246,1546,1558,1569,1580,1594,1597,1606,1607,1608,1609,1610,1612,1621,1622,1628,1632,1640,1641,1648,1653,1655,1661,1668,1675,1679,1683,1684,1687,1689,1693,1695],simpler:[1675,1679,1683],simplest:[1597,1608,1610,1626,1653,1688,1689],simpli:[0,14,84,99,126,128,143,146,527,629,1115,1558,1585,1597,1608,1610,1612,1620,1622,1625,1626,1633,1643,1648,1649,1653,1668,1675,1683,1684,1686,1687,1688,1689,1691],simplif:1609,simplifi:[1607,1622,1652,1675,1684,1695],simul:[0,396,399,434,439,474,478,498,502,1108,1109,1111,1112,1558,1589],simultan:[0,361,660,695,696,708,711,714,715,720,721,759,877,894,1106,1115,1117,1118,1121,1132,1175,1192,1558,1569,1607,1608,1619,1640,1649,1693],sinc:[0,2,556,565,615,1057,1115,1128,1558,1593,1594,1597,1607,1610,1619,1627,1630,1633,1636,1637,1639,1652,1653,1659,1675,1679,1684,1685,1689,1692,1694,1695],sincer:1610,sinf_disp:76,sing:1636,singl:[0,8,13,88,99,105,146,254,301,313,324,325,331,332,430,432,437,455,477,501,532,585,592,609,614,617,623,664,671,715,1018,1109,1111,1112,1115,1116,1117,1127,1131,1133,1136,1138,1142,1221,1318,1452,1524,1525,1528,1529,1533,1537,1558,1562,1565,1566,1569,1577,1590,1594,1596,1597,1598,1599,1604,1606,1607,1608,1609,1610,1612,1615,1616,1622,1625,1626,1627,1628,1630,1632,1633,1636,1637,1639,1641,1648,1649,1651,1655,1656,1660,1661,1668,1673,1674,1677,1679,1680,1682,1683,1686,1689,1693,1695],single_point:[592,609,1115,1558],singlepass:[532,1115,1558],singles_print:[0,1,2,1558,1585,1588,1590,1594,1597,1600,1601,1602,1603,1604,1606,1607,1608,1609,1610,1612,1613,1614,1615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Ab Initio Polarization Propagator","Interface to adcc by M. F. Herbst and M. Scheurer","Adding Test 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title>","<no title>","<no title>","<no title>","<no title>","<no title>","<no title>","<no title>","<no title>","<no title>","<no title>","Keywords by Alpha","Keywords by Module","Physical Constants","<no title>","PSIOH Intermediate Files","PSI Variables by Module","ADCC","BRIANQC","CFOUR","CHEMPS2","COOKBOOK","<no title>","DFTD3","DKH","ERD","GCP","GDMA","GPU_DFCC","JSON","LIBEFP","MRCC","PCMSOLVER","PSI4NUMPY","PYTHON","SIMINT","SNSMP2","V2RDM_CASSCF","Basis Sets","Basis Sets by Element","Auxiliary Basis Sets","Basis Sets by Family","Bibliography","Interface to the BrianQC GPU module by the BrianQC team","Build & Run FAQ","Obtaining PSI4","Compiling and Installing from Source","Complete Basis Set","<no title>","CC: Coupled Cluster Theory","Interface to CFOUR by J. Stanton & J. Gauss","<no title>","<no title>","Interface to CheMPS2 by S. Wouters","Code style conventions","Conda Binary Distribution","Interface to CPPE by M. Scheurer","Generation of Cube Files \u2014 cubeprop()","Customization: Adding Simple Extensions","Database \u2014 database()","DCT: Density Cumulant Theory","CI: Configuration Interaction","DF-MP2: Density-Fitted 2nd-Order M\u00f8ller\u2013Plesset Perturbation Theory","DFT: Density Functional Theory","DFT Functionals","Interface to DFTD3 by S. Grimme","DFT-NL","Spectroscopic Constants for Diatomics","Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess","Updating the PSI4 Users\u2019 and Programmers\u2019 Manual","Single-Point Energy \u2014 energy()","Interface to ERD by N. Flocke and V. Lotrich","Installation and Runtime Configuration","Interface to programs through FCHK files \u2014 fchk()","F/I-SAPT: Functional Group and/or Intramolecular SAPT","FNOCC: Frozen natural orbitals for CCSD(T), QCISD(T), CEPA, and MP4","Harmonic Vibrational Analysis and Visualization of Normal Modes \u2014 frequency() and hessian()","Interface to gau2grid by D. G. A. Smith","Interface to gCP by S. Grimme","Interface to GDMA Distributed Multipole Analysis by A. J. Stone \u2014 gdma()","PSI Variables by Alpha","PSI4: Open-Source Quantum Chemistry","A PSI4 Tutorial","Function Intercalls","Interfaces: Enhancing PSI4 Capabilities","Introduction","Interface to LIBEFP by I. Kaliman","Interface to Libint by E. Valeev","Interface to Libxc by M. A. L. Marques","Adding Add-Ons","Git, Versioning","Managing: Git, Conda, CMake and all that","Release Procedures","MCSCF: Multi-Configurational Self-Consistent-Field","Theoretical Methods: SCF to FCI","Interface to Molden \u2014 molden()","Interface to MRCC by M. K\u00e1llay","<no title>","Basis Set Superposition Corrections","Notes on Options","Notes on Options","Interface to NumPy","OCC: Orbital-Optimized Coupled-Cluster and M\u00f8ller\u2013Plesset Perturbation Theories","Evaluation of One-Electron Properties \u2014 oeprop()","Geometry Optimization \u2014 optimize() and gradient()","LibOptions: globals, locals, has_changed and all that","Geometry Optimization","Interface to PCMSolver by R. Di Remigio","PEP1: Proposing PsiPEP for PSI4","Psi4FockCI: A General Fock-Space CI For Spin-Flip And IP/EA","Spin-Network-Scaled MP2 (SNS-MP2) by D. E. Shaw","Plugin v2rdm_casscf by A. E. DePrince","Creating New Plugins","Adding Methods to Driver","Linear Algebra in PSI4","Community Code of Conduct","Programming with the Core Libraries","Debugging and Profiling","Programmers FAQ","Integrating New Features into PSI4","Where to Get Help","Integrals in PSI4","Introduction to Programming in PSI4","Adding New Code to PSI4","Setting Up Your Development Environment","C++ Style","Python Style","General layout of the core: where new C++ code should live","Ways to Add Code: Psi4NumPy, Plugins, Full Integration","Welcome to New Programmers","Property","PSI4 API: Linking C++ and Python","PsiAPI Tutorial: Using Psi4 as a Python Module","PSIMRCC Implementation of Mk-MRCC Theory","PsiPEP: Plans and Practices to Organize PSI4","Psithon Functions: Invoking a Calculation","Psithon: Structuring an Input File","Molecule and Geometry Specification","Defining a Method Alias","Creating a Database","Scalar relativistic Hamiltonians","SAPT: Symmetry-Adapted Perturbation Theory","HF: Hartree\u2013Fock Theory","Interface to SIMINT by B. Pritchard","Embarrassing Parallelism","TDSCF: Time-dependent Hartree\u2013Fock and density-functional theory","Test Suite and Sample Inputs","Vibrational and Thermochemical Analysis","Psithon Tutorial: Using PSI4 as an Executable"],titleterms:{"2nd":1609,"3rc1":1639,"case":2,"class":[1672,1678],"default":[1548,1587,1646,1689],"final":[182,1639],"function":[80,1549,1550,1551,1553,1554,1555,1556,1588,1597,1610,1611,1621,1630,1672,1678,1682,1692],"import":[1637,1661],"k\u00e1llai":1643,"long":[1555,1611],"m\u00f8ller":[1609,1649],"new":[1639,1659,1666,1668,1670,1672,1674,1676],"null":1672,"return":1683,Adding:[2,1605,1636,1660,1670],And:1656,For:1656,One:1650,Ons:1636,PBS:[1593,1619],R4S:[823,1118],SCS:1611,SNS:1657,The:[1616,1668,1676,1688],UKS:1138,Use:1610,Useful:1602,Using:[1590,1603,1654,1659,1667,1668,1679,1695],_py_falsestruct:1593,a24:[1546,1606],a24alt:[1546,1606],a_ras3_max:[730,1118],abcd:[383,421,469,492,1108,1109,1111,1112],absorpt:1692,access:1623,acen:[1546,1606],activ:[287,1021,1128],active_nat_orb:[984,1126],actual:1593,adapt:[1632,1688],adc:[0,149,1106,1523,1632],adcc:[0,1,1564],add:[1593,1636,1675],add_auxiliary_bond:[1133,1208],addit:1621,address:1668,advanc:[1610,1622,1649,1684,1688],ael:[362,1107],after:1593,aio_cphf:[1137,1334,1688],aio_df_int:[1137,1335,1688],algebra:[1632,1661],algorithm:[695,1117,1118,1133,1138,1607,1610,1689],alia:1685,alias:1594,all:[1611,1638,1652],allow:1650,alpha:[1558,1627],altern:[1118,1646],ana:1602,anaconda:1593,analysi:[1621,1623,1626,1679,1689,1694,1695],analyt:1607,analyz:[384,493,1108,1112],ancestor:288,angular:1593,angularmomentumint:4,annot:1637,annual:1639,anticip:1639,ao_basi:[363,385,470,514,696,1107,1108,1111,1113,1117],aoshellcombinationsiter:3,api:1678,appendic:343,appli:1601,approach:1659,approv:1593,approxim:[1622,1688],arbitrari:1608,arrai:1648,array_vari:[150,151],ascii:1637,assembl:1639,atom:1684,author:1639,auto:1672,auxiliari:[1548,1562,1587],auxiliary_bond_factor:[1133,1209],avail:[0,1549,1550,1551,1553,1554,1555,1556,1561,1586,1588,1593,1606,1611,1632,1646,1653,1689],avg_stat:[731,1118],avg_weight:[732,1118],avoid:1675,b_ras3_max:[733,1118],bakerjcc93:[1546,1606],bakerjcc96:[1546,1606],banner:289,base:1661,basi:[343,846,1104,1120,1130,1137,1138,1336,1384,1548,1561,1585,1586,1587,1588,1593,1594,1622,1645,1650,1683,1687,1688],basic:[1546,1596,1606,1608,1622,1640,1648,1649,1650,1653,1679,1688,1695],basis_guess:[1138,1385],basis_help:290,basis_relativist:[1022,1128,1687],basisext:6,basisfunct:7,basisset:8,bbi:[1546,1606],bccd_maxit:[386,1108],be_quiet:152,befor:1639,bench12:[1546,1606],bench:[1023,1128],benchmark_blas1:153,benchmark_blas2:154,benchmark_blas3:155,benchmark_disk:156,benchmark_integr:157,benchmark_math:158,bendazzoli:[734,1118],bibliographi:1589,binari:[1591,1592,1602,1659],bla:[1593,1661],block:1668,blockopoint:9,bodi:1622,bond:[1684,1688],border:[1135,1277,1603],border_n_redist:[1135,1278,1603],border_redist_ord:[1135,1279,1603],border_redist_pol:[1135,1280,1603],border_rmin:[1135,1281,1603],border_rmin_unit:[1135,1282,1603],border_typ:[1135,1283,1603],bot:1673,boysloc:10,bra:1668,branch:1639,brianqc:[1565,1590],brianqc_en:[1024,1128,1590],broken:1689,brueckner_maxit:[985,1126],brueckner_orbs_r_converg:[387,1108,1596],bsvec:5,buffer:1668,bug:1667,build:[1,1590,1591,1593,1600,1603,1615,1618,1624,1626,1633,1634,1635,1636,1639,1654,1690],built:[0,1585,1590],bump:1637,cachelevel:[344,364,388,422,464,471,494,515,697,1106,1107,1108,1109,1110,1111,1112,1113,1117,1132,1149,1596],cachetyp:[389,423,1108,1109,1596],calc_s_squar:[735,1118],calcul:[0,1596,1679,1682,1689,1695],call:1661,cannot:1637,canonicalize_active_favg:[1080,1129],canonicalize_inactive_favg:[1081,1129],capabl:[0,1593,1596,1600,1631,1632,1646,1649,1650],cart_hess_read:[1133,1210],cbs:291,cc3_follow_root:[424,1109],cc_a_ras3_max:[737,1118],cc_b_ras3_max:[738,1118],cc_diis_max_vec:[859,1121,1132,1150],cc_diis_min_vec:[860,1121,1132,1151],cc_ex_level:[739,1118],cc_fix_extern:[740,1118],cc_fix_external_min:[741,1118],cc_lambda:[861,1121],cc_macro:[742,1118],cc_maxit:[862,1121,1132,1152],cc_mix:[743,1118],cc_num_thread:[390,425,521,1108,1109,1114,1136,1296],cc_os_scal:[391,1108],cc_ras34_max:[744,1118],cc_ras3_max:[745,1118],cc_ras4_max:[746,1118],cc_scale_o:[986,1126,1622],cc_scale_ss:[987,1126,1622],cc_ss_scale:[392,1108],cc_time:[988,1126,1622],cc_type:[1025,1128],cc_update_ep:[747,1118],cc_val_ex_level:[748,1118],cc_variat:[749,1118],cc_vecs_read:[750,1118],cc_vecs_writ:[751,1118],ccd_e_converg:[1137,1337],ccd_maxit:[1137,1338],ccd_t_converg:[1137,1339],ccdensiti:[159,1107],ccenergi:[160,1108,1524],cceom:[161,1109],cchbar:[162,1110],ccl_energi:[1132,1153],cclambda:[163,1111],cclr:1596,ccrespons:[164,1112],ccsd:1622,cctransort:[165,1113],cctripl:[166,1114],ccwavefunct:11,cdsalc:15,cdsalclist:16,center:1688,cepa:1622,cepa_level:[989,1126,1622],cepa_no_singl:[990,1126,1622],cepa_os_scal:[1132,1154],cepa_sos_scal:[1132,1155],cepa_ss_scal:[1132,1156],cepa_typ:[1132,1157],cfour:[1115,1525,1566,1597],cfour_abcdtyp:[525,1115],cfour_active_orbi:[526,1115],cfour_anh_algorithm:[527,1115],cfour_anh_deriv:[528,1115],cfour_anh_steps:[529,1115],cfour_anh_symmetri:[530,1115],cfour_anharmon:[531,1115],c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533,1622],fock:[1632,1656,1679,1689,1692,1695],follow:1118,follow_root:[776,1090,1118,1129,1136,1311],follow_step_incr:[1138,1444],follow_step_scal:[1138,1445],follow_vector:[777,1118],font:[1548,1549,1550,1551,1553,1554,1555,1556,1560,1561,1562,1586,1587,1588,1590,1591,1592,1596,1597,1600,1602,1611,1616,1628,1629,1631,1632,1646,1648,1650,1653,1655,1661,1665,1666,1667,1668,1669,1670,1675,1676,1678,1681,1684,1689,1695],force_restart:[395,1108],force_twocon:[1091,1129],fork:1592,format:1601,fortran:1593,frac_dii:[1138,1446],frac_load:[1138,1447],frac_occ:[1138,1448],frac_renorm:[1138,1449],frac_start:[1138,1450],frac_val:[1138,1451],fraction:[1138,1610],frag_mod:[1133,1221],frag_ref_atom:[1133,1222],fragment:[1133,1633,1684],fragmenttyp:79,freeze_cor:[1043,1128,1137,1353,1622,1688],freeze_interfrag:[1133,1223],freeze_intrafrag:[1133,1224],freq:307,frequenc:[308,309,1623,1679,1695],frequency_analysi:1623,from:[1590,1592,1593,1637],frozen:1622,frozen_bend:[1133,1225],frozen_cartesian:[1133,1226],frozen_dihedr:[1133,1227],frozen_dist:[1133,1228],frozen_docc:[1044,1128,1608],frozen_uocc:[1045,1128,1608],full:1675,full_hess_everi:[1133,1229,1653],full_matrix:[433,1109],futur:1593,g_converg:[1133,1230,1653],gau2grid:1624,gau2gridfor:1624,gaug:[346,366,496,1106,1107,1112,1596],gauss:1597,gaussianshel:81,gaussiantyp:82,gcc:1593,gcp:[1573,1625],gdb:1593,gdma:[310,1127,1534,1574,1626],gdma_limit:[1016,1127,1626],gdma_multipole_unit:[1017,1127,1626],gdma_origin:[1018,1127,1626],gdma_radiu:[1019,1127,1626],gdma_switch:[1020,1127,1626],gener:[1106,1107,1108,1109,1110,1111,1112,1113,1114,1116,1117,1118,1119,1120,1121,1122,1123,1124,1125,1126,1127,1128,1129,1130,1131,1132,1134,1135,1136,1138,1139,1604,1639,1656,1674],geom_maxit:[1133,1231,1653],geometr:1653,geometri:[311,1651,1653,1679,1683,1684,1695],geometryunit:83,get:[1593,1667],get_active_molecul:185,get_array_vari:[186,187],get_atomic_point_charg:188,get_datadir:189,get_global_opt:190,get_global_option_list:191,get_gradi:192,get_legacy_gradi:193,get_legacy_molecul:194,get_local_opt:195,get_memori:[196,312],get_num_thread:197,get_opt:[198,199],get_output_fil:200,get_vari:[201,202],get_writer_file_prefix:203,gga:[1553,1611],ghost:1684,gib:1672,git:[1593,1601,1637,1638],git_vers:204,github:[1592,1637,1639],global:[1128,1652],gpu:1590,gpu_dfcc:1575,gradient:[313,1607,1651],gradient_writ:[949,1124],grid:[1610,1650],grimm:[1612,1625],group:[1600,1621,1632],guess:[1118,1138,1452,1689],guess_mix:[1138,1453],guess_persist:[1138,1454],guess_r_converg:[708,1117],guess_vector:[778,1118],h0_block_coupl:[779,1118],h0_block_coupling_s:[780,1118],h0_blocksiz:[781,1118],h0_guess_siz:[782,1118],h_bond_connect:[1133,1232],h_guess_everi:[1133,1233],h_update_den_tol:[1133,1234],hamiltonian:1687,handl:[1118,1593,1600,1652],harmon:1623,hartre:[1632,1679,1689,1692,1695],has_array_vari:205,has_chang:1652,has_global_option_chang:206,has_local_option_chang:207,has_option_chang:208,has_scalar_vari:209,has_vari:210,hbc6:[1546,1606],hd_avg:[783,1118],hd_otf:[784,1118],header:1671,heff4:[1136,1312],heff_print:[1136,1313],help:1667,helper:1588,herbst:1,hess:1615,hess_typ:[874,1121,1649],hess_upd:[1133,1235],hess_update_limit:[1133,1236],hess_update_limit_max:[1133,1237],hess_update_limit_scal:[1133,1238],hess_update_use_last:[1133,1239],hessian:[314,1133,1623,1653],hessian_writ:[950,1124],hidden:1593,high:1593,higher:[1608,1688],highlight:1593,homebrew:1593,hook:1601,how:[1,1592,1593,1600,1601,1602,1603,1615,1618,1624,1626,1633,1634,1635,1636,1637,1654,1661,1673,1690],hsg:[1546,1606],htbh:[1546,1606],htr40:[1546,1606],hybrid:[1550,1554,1611],icor:[785,1118,1608],idamax:85,ignor:1673,iii:1679,implement:[1646,1680],impos:1601,includ:1655,incorpor:1675,induced_converg:[1135,1288,1603],inf:1688,info:1138,inherit:1678,initi:[211,1639,1675,1689],initio:0,input:[1585,1607,1610,1615,1626,1656,1657,1679,1683,1689,1693,1695],instal:[1,1590,1591,1592,1593,1597,1600,1602,1603,1612,1615,1616,1618,1619,1624,1625,1626,1633,1634,1635,1643,1654,1656,1657,1658,1690],instanti:1668,intcos_generate_exit:[1133,1240,1653],integr:[1593,1636,1666,1668,1674,1675],integral_cutoff:[875,1121],integral_packag:[1046,1128],integralfactori:89,integraltransform:90,interact:[1608,1622,1632,1679,1695],intercal:1630,interfac:[0,1,1590,1597,1600,1603,1612,1615,1618,1620,1623,1624,1625,1626,1631,1633,1634,1635,1642,1643,1648,1653,1654,1665,1690],interfrag_dist_inv:[1133,1241],interfrag_hess:[1133,1242],interfrag_mod:[1133,1243],interfrag_step_limit:[1133,1244],interfragment_connect:[1133,1245],intermedi:1562,intermolecular:[1679,1695],intern:[1115,1133],internal_rot:[1092,1129],interpret:1688,intrafrag_hess:[1133,1246],intrafrag_step_limit:[1133,1247],intrafrag_step_limit_max:[1133,1248],intrafrag_step_limit_min:[1133,1249],intramolecular:1621,introduct:[1604,1609,1632,1649,1668,1669,1689,1692],ints_toler:[367,709,853,972,1107,1117,1120,1125,1131,1137,1138,1141,1354,1455,1688],intvector:88,invok:[1593,1682],iomanag:87,ip_pol:[1132,1173],ipi_brok:315,irc_direct:[1133,1250],irc_step_s:[1133,1251],irc_stop:[1133,1252],irreduc:1684,irreduciblerepresent:91,irrep:[1648,1684],isotop:1684,isotropic_pol:[1135,1289,1603],issu:1637,istop:[786,1118],iter:[1607,1650],jensen:1588,job:[1619,1683],jobtyp:[473,1111],join_path:316,jsch:[1546,1606],json:1576,kaliman:1633,karlsruh:1588,keep_intco:[1133,1253],ket:1668,keyword:[1,343,1558,1559,1590,1596,1600,1603,1604,1608,1615,1621,1622,1623,1636,1640,1649,1650,1653,1654,1683,1684,1687,1688,1692,1694],kind:[1,347,1106],kineticint:93,known:1692,kroll:1588,label:1639,lapack:[1593,1661],laplacedenomin:94,larger:1596,layout:[1593,1674],lccd:1649,legacy_wavefunct:212,level:[1588,1592,1637,1661],level_shift:[876,1093,1121,1129,1132,1174],levenshtein:317,libefp:[1577,1633],libint:1634,libopt:1652,librari:[1593,1633,1663],libxc:1635,libxcfunct:95,licens:1632,limit:1692,line:[1602,1619],linear:[497,1112,1596,1661],lineq_solv:[877,1121,1132,1175,1649],linesearch_static_max:[1133,1254],linesearch_static_min:[1133,1255],linesearch_static_n:[1133,1256],link:1678,linux:1593,literal_cfour:[1047,1128],live:1674,lldb:1593,local:[96,396,434,474,498,1108,1109,1111,1112,1593,1652],local_converg:[973,1125,1138,1456],local_cphf_cutoff:[397,475,499,1108,1111,1112],local_cutoff:[398,435,476,500,1108,1109,1111,1112],local_do_singl:[436,1109],local_filter_singl:[437,477,501,1109,1111,1112],local_ghost:[438,1109],local_ibo_condit:[974,1125],local_ibo_pow:[975,1125],local_ibo_star:[976,1125],local_ibo_stars_complet:[977,1125],local_ibo_use_star:[978,1125],local_maxit:[979,1125,1138,1457],local_method:[399,439,478,502,1108,1109,1111,1112],local_pairdef:[400,479,503,1108,1111,1112],local_precondition:[440,1109],local_use_ghost:[980,1125],local_weakp:[401,441,480,504,1108,1109,1111,1112],locat:1637,lock_singlet:[1136,1314],logo:1593,loop:1683,lotrich:1618,low:1661,lse:[787,1118],lse_collaps:[788,1118],lse_toler:[789,1118],lto:1600,mac:1593,macport:1593,made:[1679,1695],madmp2_sleep:[854,1120],mai:1593,main:1639,make_shar:1672,manag:[1591,1637,1638,1660],managedmethoderror:273,mani:1622,manipul:[1610,1653],manual:[1601,1616,1628],map:1616,mark:1672,marqu:1635,mat_num_column_print:[1048,1128],math:1616,matric:1118,matrix:[99,1600,1632,1648,1661],matrixfactori:100,max_attempt:[1138,1458],max_ccd_diisvec:[1137,1355],max_disp_g_converg:[1133,1257],max_energy_g_converg:[1133,1258],max_force_g_converg:[1133,1259],max_mem_buf:[1138,1459],max_mograd_converg:[878,1121,1132,1176,1649],max_num_vec:[1,348,790,1106,1118],max_radial_mo:[1049,1128],maxit:[1,349,402,442,481,505,710,981,999,1094,1106,1108,1109,1111,1112,1117,1125,1126,1129,1135,1136,1137,1138,1290,1315,1356,1460,1596,1603,1622,1688],mbis_d_converg:[1050,1128],mbis_maxit:[1051,1128],mbis_pruning_schem:[1052,1128],mbis_radial_point:[1053,1128],mbis_spherical_point:[1054,1128],mcscf:[213,1118,1129,1535,1640],mcscf_algorithm:[791,1118,1640],mcscf_ci_cleanup:[792,1118],mcscf_diis_error_typ:[793,1118],mcscf_diis_freq:[794,1118],mcscf_diis_max_vec:[795,1118],mcscf_diis_start:[796,1118,1640],mcscf_dpd_cleanup:[797,1118],mcscf_e_converg:[798,1118,1640],mcscf_guess:[799,1118],mcscf_max_rot:[800,1118],mcscf_maxit:[801,1118,1640],mcscf_r_converg:[802,1118,1640],mcscf_rotat:[803,1118,1640],mcscf_so_start_:[804,1118],mcscf_so_start_grad:[805,1118],mcscf_type:[806,1118,1640],mdi_run:318,memdfjk:101,memori:[350,1106,1672,1683],merg:1593,message_box:319,meta:[1556,1611],method:[0,1118,1600,1607,1622,1632,1641,1643,1649,1660,1674,1685,1689],mid:1688,min_ccd_diisvec:[1137,1357],minao_basi:[982,1125],miniconda:1602,minim:[1607,1610,1650,1689],minima:1653,mint:1130,mintshelp:102,minut:1593,misc:[1133,1138,1597],miscellan:[343,1591,1665],missingmethoderror:274,mix:[807,1118,1585],mixed4:[808,1118],mo_diis_num_vec:[879,1121,1132,1177,1649],mo_maxit:[880,1121,1132,1178,1649],mo_read:[1095,1129,1132,1179],mo_step_max:[881,1121,1132,1180],mo_writ:[1132,1181],mode:1623,model:[1603,1654,1680],modifi:1675,modul:[679,1116,1559,1563,1590,1593,1649,1652,1665,1678,1679],modular:1659,modulenotfounderror:1593,mograd_damp:[1132,1182],molden:[320,1623,1642],molden_with_virtu:[1055,1128,1642],molden_writ:[882,1121,1138,1461,1642],moldenwrit:103,molecul:[105,1633,1683,1684],moleculargrid:104,molecule_get_attr:321,molecule_set_attr:322,mom_occ:[1138,1462],mom_start:[1138,1463],mom_vir:[1138,1464],momentum:1593,monom:1688,more:1675,mospac:97,mowrit:98,mp2:[1588,1609,1657,1688],mp2_amp_typ:[883,1121],mp2_amps_print:[403,1108,1596],mp2_ccsd_method:[1136,1316],mp2_guess:[1136,1317],mp2_os_scal:[404,855,884,1108,1120,1121,1132,1183,1649],mp2_scale_o:[1000,1126,1622],mp2_scale_ss:[1001,1126,1622],mp2_sos_scal:[885,1121,1132,1184,1649],mp2_sos_scale2:[886,1121,1132,1185,1649],mp2_ss_scale:[405,856,887,1108,1120,1121,1132,1186,1649],mp2_type:[1056,1128],mp4:1622,mp_type:[1057,1128],mpn:[809,1118,1608],mpn_order_sav:[810,1118],mpn_schmidt:[811,1118],mpn_wigner:[812,1118],mrcc:[1131,1536,1578,1632,1643,1680],mrcc_generate_input:214,mrcc_level:[1131,1142],mrcc_load_dens:215,mrcc_method:[1131,1143],mrcc_num_doublet_root:[1131,1144],mrcc_num_singlet_root:[1131,1145],mrcc_num_triplet_root:[1131,1146],mrcc_omp_num_thread:[1131,1147],mrcc_restart:[1131,1148],ms0:[813,1118],mukherje:1632,multi:[1632,1640],multipl:[1608,1684],multipol:1626,multipoleint:106,multipolesymmetri:107,multirefer:1661,nablaint:109,name:[1593,1636,1637,1661],nat_orb:[814,888,1002,1118,1121,1126,1132,1187,1622,1649],nat_orbs_t2:[1137,1358,1688],nat_orbs_t3:[1137,1359,1688],nat_orbs_v4:[1137,1360,1688],natur:[1622,1688],nbc10:[1546,1606],nbowrit:108,ncb31:[1546,1606],necessari:1590,need:[1600,1675],nest:1630,network:1657,new_tripl:[406,443,1108,1109],newton_converg:[351,1106],next:1639,nhtbh:[1546,1606],nightli:1639,nl_dispersion_paramet:[1138,1465],no_dfil:[815,1118],no_singl:[1136,1318],non:[1591,1637,1649,1684],none:[1548,1549,1550,1551,1553,1554,1555,1556,1560,1561,1562,1586,1587,1588,1590,1591,1592,1596,1597,1600,1602,1611,1616,1628,1629,1631,1632,1646,1648,1650,1653,1655,1661,1665,1666,1667,1668,1669,1670,1675,1676,1678,1681,1684,1689,1695],norm_toler:[352,1106],normal:1623,normal_modes_writ:[951,1124,1623],note:[1621,1646,1647],nullptr:1672,num_amps_print:[353,407,444,482,506,816,1106,1108,1109,1111,1112,1118,1596],num_core_orbit:[1,354,1106],num_dets_print:[817,1118],num_frozen_docc:[1058,1128],num_frozen_uocc:[1059,1128],num_guess:[0,1,355,1106],num_init_vec:[818,1118],num_root:[819,1118,1608],numpi:1648,objdir:1593,object:[1600,1648,1668],obtain:[1591,1592,1593],occ:[216,1132,1537,1649],occ_orbs_print:[889,1121,1132,1188,1649],occ_percentag:[1003,1126],occ_toler:[1004,1126,1137,1361,1622,1688],occup:1138,odc_guess:[711,1117],oeprop:[110,323,890,1121,1132,1189,1538,1650],offdiagonal_ccsd_t:[1136,1319],older:1668,omega:[507,1112,1596],omega_erf:[1105,1130],one:[1650,1692],onebodyaoint:111,onebodysoint:112,onepdm:[368,857,1107,1120],onepdm_grid_cutoff:[369,1107],onepdm_grid_dump:[370,1107],onepdm_grid_steps:[371,1107],onepot_grid_read:[1138,1466],oo_scal:[891,1121],opdm:[712,820,1117,1118,1608],opdm_relax:[372,858,1107,1120],open:[1628,1688],oper:[1639,1674],opt:324,opt_clean:217,opt_coordin:[1133,1260],opt_method:[892,1121,1132,1190,1649],opt_typ:[1133,1261,1653],optim:[325,1133,1632,1649,1651,1653,1679,1695],optima:[1548,1549,1550,1551,1553,1554,1555,1556,1560,1561,1562,1586,1587,1588,1590,1591,1592,1596,1597,1600,1602,1611,1616,1628,1629,1631,1632,1646,1648,1650,1653,1655,1661,1665,1666,1667,1668,1669,1670,1675,1676,1678,1681,1684,1689,1695],optimizationconvergenceerror:275,optimize_geometr:326,option:[113,1118,1590,1593,1604,1619,1626,1642,1646,1647,1652,1687],option_exists_in_modul:218,options_to_python:219,optk:[220,1133,1539],optmiz:1653,orb_opt:[893,1121,1132,1191,1649],orb_resp_solv:[894,1121,1132,1192],orbit:[1588,1604,1608,1622,1632,1640,1649,1661,1680,1688],orbital_level_shift:[713,1117],orbitalspac:114,order:[1118,1608,1609,1621,1680,1684,1688,1689],org:1639,organ:1681,origin:1650,orth_typ:[895,1121,1132,1193,1649],orthogon:1689,os_scal:[1132,1194],other:1588,outfile_nam:221,output:[1594,1597,1606,1637,1653,1694],overal:1632,overlap:1646,overlap_check:[445,1109],overlapint:115,overrid:1672,overview:[1632,1666],packag:[1592,1602,1632,1678],page:1639,pair:1622,pair_energies_print:[408,1108],parallel:[1138,1467,1691],parent_symmetri:[1060,1128],parsingerror:276,particl:1610,pass:1639,pasturerequirederror:277,path:[1593,1653,1655],pcg_beta_typ:[896,1121,1132,1195],pcg_converg:[897,1121,1132,1196],pcg_maxit:[898,1121,1132,1197],pcm:[1061,1128,1134,1540,1654],pcm_cc_type:[1134,1274,1654],pcm_helper:327,pcm_scf_type:[1134,1275,1654],pcmsolver:[1579,1654],pcmsolver_parsed_fnam:[1134,1276],pe_ecp:[1135,1291],pep1:1655,permit:1630,permut:1668,perturb:[1118,1608,1609,1622,1632,1649,1688],perturb_cb:[1136,1320],perturb_cbs_coupl:[1136,1321],perturb_dipol:[1138,1468],perturb_h:[1138,1469],perturb_magnitud:[821,1118,1138,1470],perturb_with:[1138,1471],petersson:1588,petitelist:117,phi_point:[1138,1472],photon:1692,physic:[1560,1683],pk_algo:[1138,1473],pk_all_nonsym:[1138,1474],pk_max_bucket:[1138,1475],pk_no_incor:[1138,1476],plan:[1593,1681],plesset:[1609,1649],plot:1692,plugin:[222,1600,1658,1659,1675],plugin_clos:223,plugin_close_al:224,plugin_load:225,pmlocal:116,point:[952,1124,1617],pointfunct:118,pointgroup:119,polar:0,polariz:[1603,1654],pole_maxit:[356,1106],popl:1588,post:[1613,1632,1639,1689],postreleas:1639,potenti:[1585,1679,1689,1695],potentialint:120,potfil:[1135,1292,1603],ppl_type:[899,1121],practic:1681,pre:[1639,1659],precondition:[822,1118],prefer:1672,prepare_options_for_modul:226,prerequisit:1604,primitivetyp:121,print:[680,945,1063,1116,1123,1128,1137,1362,1672,1688],print_basi:[1138,1477],print_global_opt:227,print_mo:[1138,1478],print_noon:[1064,1128],print_opt:228,print_opt_param:[1133,1262],print_out:229,print_stderr:328,print_stdout:329,print_trajectory_xyz_fil:[1133,1263],print_vari:230,pritchard:1690,problem:1649,problemat:1653,proc:1660,procedur:1639,process_grid:[1138,1479],process_input:330,profil:1664,program:[1620,1663,1669],programm:[1616,1628,1665,1676],prop:[122,331],prop_al:[373,483,1107,1111],prop_root:[374,446,484,1107,1109,1111],prop_sym:[375,447,485,1107,1109,1111],propag:0,properti:[332,409,508,1065,1108,1112,1128,1596,1650,1677],properties_origin:[1066,1128],propos:1655,pseudospectralint:123,psi4:[0,1,1115,1592,1593,1600,1602,1603,1615,1618,1623,1624,1626,1633,1634,1635,1636,1637,1639,1654,1661,1675,1678,1679,1690],psi4conda:[1602,1639],psi4fockci:1656,psi4meta:1639,psi4numpi:[1580,1675],psi4rc:1619,psi:[343,1563,1627,1683],psi_top_srcdir:231,psiapi:[2,1593,1679,1692],psicod:1639,psidatadir:1593,psiexcept:278,psiimporterror:279,psimrcc:[232,1136,1542,1680],psio_entri:233,psioh:1562,psipep:[1655,1681],psireturntyp:124,psithon:[1630,1682,1683,1692,1695],pt_energi:[1136,1322],pubchem:1684,publish:1639,puream:[1067,1128],pymol:1621,python:[1581,1593,1673,1674,1678,1679,1683,1684],qc_coupl:[714,1117],qc_modul:[1068,1128],qc_type:[715,1117],qchf:[900,1121,1138,1480],qcisd:1622,qmefp:[946,1123],qmmm:280,quadrat:1622,quadrupoleint:125,quantum:1628,queue:1593,quick:1602,quiz:1592,r_converg:[0,1,358,410,448,486,509,716,824,901,1005,1106,1108,1109,1111,1112,1117,1118,1121,1126,1132,1136,1198,1323,1596,1608,1622,1649],r_point:[1138,1481],radiu:[1138,1482],rang:[1555,1611],rapid:1675,ras1:[1069,1128],ras2:[1070,1128],ras34_max:[825,1118],ras3:[1071,1128],ras3_max:[826,1118],ras4:[1072,1128],ras4_max:[827,1118],reaction:1653,read:1652,read_opt:1636,read_scf_3index:[902,1121],rebuild:1593,recommend:[1590,1607,1609,1610,1689],ref:1637,refer:[0,1,359,376,411,449,510,517,522,717,828,1096,1106,1107,1108,1109,1112,1113,1114,1117,1118,1129,1138,1483,1593,1596,1608,1615,1632],reference_sym:[829,1118],reg_param:[903,1121],regular:[904,1121],reiher:1615,relativist:[1073,1128,1615,1632,1687],relax:[1132,1199],relax_guess_orbit:[718,1117],relax_tau:[719,1117],releas:[1639,1665],remigio:1654,remot:1637,remov:1637,renorm:[1600,1632],reopen_outfil:234,repl_otf:[830,1118],report:1667,repositori:[1592,1593],repres:1621,represent:1684,requir:[1593,1666],reset:1639,respons:1596,response_algorithm:[720,1117],restart:[412,487,511,831,1108,1111,1112,1118,1596,1619],restart_eom_cc3:[450,1109],restricted_docc:[1074,1128,1608],restricted_uocc:[1075,1128,1608],restructuredtext:1616,result:[1623,1683,1688],retain:1593,review:1637,revoke_global_option_chang:235,revoke_local_option_chang:236,rfo_follow_root:[1133,1264],rfo_normalization_max:[1133,1265],rfo_root:[1133,1266],rgc10:[1546,1606],rhf:126,rhf_triplet:[451,1109],rksfunction:127,rms_disp_g_converg:[1133,1267],rms_force_g_converg:[1133,1268],rms_mograd_converg:[905,1121,1132,1200,1649],rohf:128,role:1655,root:[1118,1608],roots_per_irrep:[1,360,377,452,488,1106,1107,1109,1111,1596],rotate_mo_angl:[1097,1129],rotate_mo_irrep:[1098,1129],rotate_mo_p:[1099,1129],rotate_mo_q:[1100,1129],rotational_symmetry_numb:[1139,1521,1694],routin:1661,rse42:[1546,1606],rsrfo_alpha_max:[1133,1269],run:[0,1591,1593,1597,1601,1604,1612,1625,1633,1637,1643,1679,1695],run_ccsd:[1006,1126,1622],run_cctransort:[518,1113],run_cepa:[1007,1126,1622],run_gdma:237,run_mp2:[1008,1126,1622],run_mp3:[1009,1126,1622],run_mp4:[1010,1126,1622],runtim:[1138,1591,1593,1619],runtimeerror:1593,s22:[1546,1606],s22by5:[1546,1606],s66:[1546,1606],s66by8:[1546,1606],s_cholesky_toler:[1138,1484],s_orthogon:[1138,1485],s_toler:[1138,1486],sad:1138,sad_chol_toler:[1138,1487],sad_d_converg:[1138,1488],sad_e_converg:[1138,1489],sad_frac_occ:[1138,1490],sad_maxit:[1138,1491],sad_print:[1138,1492],sad_scf_typ:[1138,1493],sad_spin_averag:[1138,1494],sadguess:129,salccompon:132,sampl:[1639,1656,1657,1693,1695],san:[1548,1549,1550,1551,1553,1554,1555,1556,1560,1561,1562,1586,1587,1588,1590,1591,1592,1596,1597,1600,1602,1611,1616,1628,1629,1631,1632,1646,1648,1650,1653,1655,1661,1665,1666,1667,1668,1669,1670,1675,1676,1678,1681,1684,1689,1695],sanitize_nam:333,sapt0:1688,sapt0_e10:[1137,1363],sapt0_e20disp:[1137,1364],sapt0_e20ind:[1137,1365],sapt:[238,1137,1138,1495,1543,1621,1632,1688],sapt_dft_do_dhf:[1137,1366,1688],sapt_dft_do_hybrid:[1137,1367,1688],sapt_dft_exch_disp_fixed_scal:[1137,1368,1688],sapt_dft_exch_disp_scale_schem:[1137,1369,1688],sapt_dft_funct:[1137,1370,1688],sapt_dft_grac_determin:[1137,1371],sapt_dft_grac_shift_a:[1137,1372,1688],sapt_dft_grac_shift_b:[1137,1373,1688],sapt_dft_mp2_disp_alg:[1137,1374,1688],sapt_fdds_disp_leg_lambda:[1137,1375],sapt_fdds_disp_num_point:[1137,1376],sapt_fdds_v2_rho_cutoff:[1137,1377],sapt_level:[1137,1378,1688],sapt_mem_check:[1137,1379,1688],sapt_mem_factor:[1137,1380],sapt_mem_safeti:[1137,1381,1688],sapt_quiet:[1137,1382,1688],satisfi:1593,save:[1593,1613],save_jk:[1138,1496],save_uhf_no:[1138,1497],savetyp:133,scalar:[1632,1687],scalar_vari:[239,240],scale:[1649,1657,1688],scan:[1679,1695],scatter:241,scf:[1138,1544,1613,1641,1689],scf_helper:334,scf_mem_safety_factor:[1138,1498],scf_properti:[1138,1499],scf_type:[681,1076,1116,1128],scf_wavefunction_factori:335,scfconvergenceerror:281,scfgrad:242,scfhess:243,scheme:1594,scheurer:[1,1603],schmidt_add_residual_toler:[453,1109,1596],scratch:[1593,1619],screen:[1137,1383,1668],script:1604,scs_ccsd:[413,1011,1108,1126,1622],scs_cepa:[1012,1126],scs_mp2:[414,1013,1108,1126,1622],scs_type:[906,1121,1132,1201],scsn_mp2:[415,1108],second:[1688,1689],see:1593,sekino:[489,512,1111,1112],select:[1610,1680],self:1640,sem_maxit:[361,1106],semicanon:[416,454,519,523,1108,1109,1113,1114],serif:[1548,1549,1550,1551,1553,1554,1555,1556,1560,1561,1562,1586,1587,1588,1590,1591,1592,1596,1597,1600,1602,1611,1616,1628,1629,1631,1632,1646,1648,1650,1653,1655,1661,1665,1666,1667,1668,1669,1670,1675,1676,1678,1681,1684,1689,1695],set:[343,1548,1561,1585,1586,1587,1588,1593,1594,1639,1645,1653,1671,1683,1687],set_active_molecul:244,set_array_vari:245,set_datadir:246,set_global_opt:247,set_global_option_python:248,set_gradi:249,set_legacy_gradi:250,set_legacy_molecul:251,set_legacy_wavefunct:252,set_local_opt:253,set_local_option_python:254,set_memori:336,set_memory_byt:255,set_module_opt:337,set_num_thread:256,set_opt:338,set_output_fil:257,set_psi_file_prefix:258,set_scalar_vari:259,set_vari:260,setup:1591,sf_restrict:[833,1118],shaw:1657,shell:[619,1115,1668,1688],shellinfo:134,should:1674,siev:1668,sigma_overlap:[834,1118],simint:[1582,1690],simpl:[1605,1680],singl:[1617,1688],singles_print:[455,1109,1596],site:1602,size:[1548,1549,1550,1551,1553,1554,1555,1556,1560,1561,1562,1586,1587,1588,1590,1591,1592,1596,1597,1600,1602,1611,1616,1628,1629,1631,1632,1646,1648,1650,1653,1655,1661,1665,1666,1667,1668,1669,1670,1675,1676,1678,1681,1684,1689,1695],slack:1667,slice:135,small_cutoff:[1136,1324],smith:1624,snsmp2:1583,sobasisset:130,socc:[1077,1101,1128,1129],solv:1593,solver_converg:[682,1116],solver_exact_diagon:[683,1116],solver_max_subspac:[684,1116],solver_maxit:[685,1116],solver_min_subspac:[686,1116],solver_n_guess:[687,1116],solver_n_root:[688,1116],solver_norm:[689,1116],solver_precondit:[690,1116],solver_precondition_maxit:[691,1116],solver_precondition_step:[692,1116],solver_quant:[693,1116],solver_typ:[694,1116],somcscf:131,sos_typ:[907,1121,1132,1202],soscf:[1138,1500],soscf_conv:[1138,1501],soscf_max_it:[1138,1502],soscf_min_it:[1138,1503],soscf_print:[1138,1504],soscf_start_converg:[1138,1505],sourc:[1591,1593,1628],space:[1608,1640,1656,1661,1680],span:[1548,1549,1550,1551,1553,1554,1555,1556,1560,1561,1562,1586,1587,1588,1590,1591,1592,1596,1597,1600,1602,1611,1616,1628,1629,1631,1632,1646,1648,1650,1653,1655,1661,1665,1666,1667,1668,1669,1670,1675,1676,1678,1681,1684,1689,1695],specif:[1593,1597,1632,1633,1639,1650,1683,1684,1688],spectra:1692,spectroscop:1614,sphinx:1616,spin:[1608,1610,1649,1656,1657,1688,1689],spin_scale_typ:[1132,1203],spinadapt_energi:[417,1108],src:1636,ss_e_converg:[456,1109],ss_r_converg:[457,1109],ss_scale:[1132,1204],ss_skip_diag:[458,1109],ss_vecs_per_root:[459,1109],ssapt0_scal:[983,1125],ssi:[1546,1606],stabil:[1138,1689],stability_add_vector:[721,1117],stability_analysi:[1138,1506],stability_augment_space_tol:[722,1117],stability_check:[723,1117],stability_converg:[724,1117],stability_max_space_s:[725,1117],stability_n_eigenvalu:[726,1117],stability_n_guess_vector:[727,1117],stack:1639,stage:1593,standard:1588,stanton:1597,start:1592,state:[1596,1632,1653],std:1672,step:1666,step_typ:[1133,1270,1653],stockhold:1650,stone:1626,strictli:1593,structur:[1616,1636,1679,1683,1695],style:[1548,1549,1550,1551,1553,1554,1555,1556,1560,1561,1562,1586,1587,1588,1590,1591,1592,1596,1597,1600,1601,1602,1611,1616,1628,1629,1631,1632,1646,1648,1650,1653,1655,1661,1665,1666,1667,1668,1669,1670,1672,1673,1675,1676,1678,1681,1684,1689,1695],subset:1593,substitut:1684,suggest:1592,suit:1693,summari:[1588,1607,1632,1653],summation_field:[1135,1293],superfunct:136,superposit:1645,support:[1622,1632],surfac:[1679,1695],symbol:1593,symm_tol:[1133,1271],symmetr:[1132,1205],symmetri:[1610,1632,1668,1684,1688,1689],symmetryoper:137,syntax:1668,system:1632,t2_coupl:[418,1108],t3_ws_incor:[419,460,1108,1109],t_amp:[466,1110],tabl:[283,1683],tag:[1637,1639],tarbal:1592,task:1604,tasklistcomput:138,tdm:[835,1118,1608],tdscf:[339,1138,1692],tdscf_guess:[1138,1507,1692],tdscf_maxit:[1138,1508,1692],tdscf_print:[1138,1509,1692],tdscf_r_converg:[1138,1510,1692],tdscf_state:[1138,1511,1692],tdscf_tda:[1138,1512,1692],tdscf_triplet:[1138,1513,1692],tdscfconvergenceerror:282,team:1590,technic:1632,technolog:1674,temp_circular_import_block:340,term:1688,test:[2,1591,1593,1636,1637,1693],test_b:[1133,1272],test_derivative_b:[1133,1273],testcomparisonerror:284,text:[1548,1549,1550,1551,1553,1554,1555,1556,1560,1561,1562,1586,1587,1588,1590,1591,1592,1596,1597,1600,1602,1611,1616,1628,1629,1631,1632,1646,1648,1650,1653,1655,1661,1665,1666,1667,1668,1669,1670,1675,1676,1678,1681,1684,1689,1695],than:1593,theoret:[1632,1641],theori:[1118,1596,1607,1608,1609,1610,1612,1622,1632,1649,1680,1687,1688,1689,1692],thermo:[1139,1545],thermochem:1694,theta_point:[1138,1514],thick:[1138,1515],thread:1619,three_particl:[728,1117],threecenteroverlapint:139,through:[1600,1601,1620,1623],tikhonow_max:[1136,1325],tikhonow_omega:[729,1117,1136,1326],tikhonow_tripl:[1136,1327],tile_sz:[1138,1516],time:[1613,1692],timer_off:261,timer_on:262,tool:[1593,1601],top:[1592,1637],tpdm:[836,1118],tpdm_abcd_typ:[1132,1206,1649],tracelessquadrupoleint:140,transfer:1688,transform:[1548,1549,1550,1551,1553,1554,1555,1556,1560,1561,1562,1586,1587,1588,1590,1591,1592,1596,1597,1600,1602,1611,1616,1628,1629,1631,1632,1646,1648,1650,1653,1655,1661,1665,1666,1667,1668,1669,1670,1675,1676,1678,1681,1684,1689,1695],transit:1653,translate_psi4:[670,1115],treatment:[1610,1689],tree_expansion_ord:[1135,1294],tree_theta:[1135,1295],triples_algorithm:[1136,1328],triples_dii:[1136,1329],triples_iabc_typ:[908,1121],triples_low_memori:[1014,1126,1622],triplet:263,troubleshoot:1602,truncat:1588,tstart:264,tstop:265,turn_on_actv:[1102,1129],tutori:[1629,1679,1695],tweak:1639,twobodyaoint:141,twoelectronint:142,type:[1672,1689],uhf:[143,1138],uhf_noon:[1138,1517],uksfunct:144,undefin:[1593,1637],updat:[837,1118,1133,1591,1593,1602,1616,1639],upgradehelp:285,usag:1692,use:[1593,1602,1636,1661,1672],use_df_int:[1015,1126],use_spin_sym:[1136,1330],use_spin_symmetri:[1136,1331],used:1684,user:[1585,1590,1597,1616],using:[1593,1675],usr:1593,v2rdm_casscf:[1584,1658],val_ex_level:[838,1118],valeev:1634,validationerror:286,valu:[1590,1593,1683],variabl:[266,267,343,1563,1619,1627,1683],variant:1612,vbase:145,vecs_cc3:[461,1109],vecs_per_root:[462,1109],vector3:147,vector:[146,1118],version:[268,1593,1637,1665],via:1591,vibanal_wfn:341,vibrat:[1623,1679,1694,1695],view:1648,virtual:1672,visual:[1604,1621,1623],vmd:1604,wabei_lowdisk:[467,1110],wai:1675,wavefunct:[148,1138,1623],wcombin:[1138,1518],welcom:1676,wfn:[378,420,463,468,490,513,520,524,839,1078,1107,1108,1109,1110,1111,1112,1113,1114,1118,1128,1138,1519],wfn_sym:[1103,1129,1136,1332],wfn_type:[909,1121,1132,1207,1649],what:[1592,1593,1602,1637,1652],when:[1590,1593,1600,1601],where:[1667,1674],why:1593,within:1593,without:[1593,1637,1688],wolf:1615,workflow:[1592,1665],worth:1593,wouter:1600,wrapper:[1661,1683],write_eigenvalu:342,write_no:[379,1107],writer_file_label:[1079,1128,1623,1642],xi_connect:[381,1107],yapf:1601,year:1639,your:[1601,1671],zero_internal_amp:[1136,1333],zeta:[382,491,1107,1111]}}) \ No newline at end of file diff --git a/html/simint.html b/html/simint.html index 905c5384729..e68a598b522 100644 --- a/html/simint.html +++ b/html/simint.html @@ -102,7 +102,7 @@

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     diff --git a/html/sowreap.html b/html/sowreap.html index 0d14569563c..7944fa89665 100644 --- a/html/sowreap.html +++ b/html/sowreap.html @@ -102,7 +102,7 @@

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     diff --git a/html/tdscf.html b/html/tdscf.html index 29d46c6ff00..a540d59dc2e 100644 --- a/html/tdscf.html +++ b/html/tdscf.html @@ -102,7 +102,7 @@

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     diff --git a/html/testsuite.html b/html/testsuite.html index 92d633f442b..ee0406cd822 100644 --- a/html/testsuite.html +++ b/html/testsuite.html @@ -102,7 +102,7 @@

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     diff --git a/html/thermo.html b/html/thermo.html index 0347dbacaf2..b6e4886632e 100644 --- a/html/thermo.html +++ b/html/thermo.html @@ -102,7 +102,7 @@

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    Vibrational and Thermochemical AnalysisΒΆ

    Code author: Rollin A. King and Lori A. Burns

    Section author: Lori A. Burns

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    Module: Keywords, PSI Variables, THERMO

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    Module: Keywords, PSI Variables, THERMO

    Caution

    It is important to know that PSI4, like any other @@ -189,7 +189,7 @@

    thermo function. See python/vibanalysis +from the thermo function. See psi4/tests/pytests/test_vibanalysis.py (near the end) for an example.

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     diff --git a/html/tutorial.html b/html/tutorial.html index 0b729f8fd03..182e65b75c8 100644 --- a/html/tutorial.html +++ b/html/tutorial.html @@ -102,7 +102,7 @@

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    • Results accessible through psi4.core.Wavefunction.frequency_analysisΒΆ
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    • Add a CMakeLists.txt that imitates another AddOn of similar language and dependencies. Try to keep the format, messaging, and variables passed as similar as possible so that differences mean something. If BLAS/LAPACK or other common dependencies in -psi4/psi4/common/ are needed, be sure to add them to the +psi4/external/common are needed, be sure to add them to the DEPENDS argument.

    • The usual practice to to get everything cohesive between the CMake for the AddOn repository and PSI4 and then as a last step, mint a tag in the former and add it to two places in -psi4/external/upstream/addon_name/CMakeLists.txt and one +external/upstream/addon_name/CMakeLists.txt and one place in psi4/psi4/CMakeLists.txt so that only that version and later are acceptable to PSI4 for detecting pre-built.

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     diff --git a/html/manage_git.html b/html/manage_git.html index 0e7f5aa1ced..4d9ceb3e929 100644 --- a/html/manage_git.html +++ b/html/manage_git.html @@ -102,7 +102,7 @@

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    Navigation

     diff --git a/html/manage_index.html b/html/manage_index.html index b580855492b..e30e4966dee 100644 --- a/html/manage_index.html +++ b/html/manage_index.html @@ -102,7 +102,7 @@

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     diff --git a/html/manage_release.html b/html/manage_release.html index d473b5d7aed..6c0208196d4 100644 --- a/html/manage_release.html +++ b/html/manage_release.html @@ -102,7 +102,7 @@

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    Collect new authorsΒΆ

    Build Conda ecosystem stackΒΆ

    By β€œecosystem stack”, mean packages that are upstream, downstream, required, and optional for a fully featured Psi4 build and which we can’t get from β€œdefaults” or β€œconda-forge” channels.

    @@ -666,7 +665,7 @@

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     diff --git a/html/mcscf.html b/html/mcscf.html index 8a52405167c..3a509a13ef6 100644 --- a/html/mcscf.html +++ b/html/mcscf.html @@ -102,7 +102,7 @@

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     diff --git a/html/methods.html b/html/methods.html index ceab56272ce..4b94dd7d12d 100644 --- a/html/methods.html +++ b/html/methods.html @@ -102,7 +102,7 @@

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     diff --git a/html/molden.html b/html/molden.html index cedc9b0e589..712fe537e65 100644 --- a/html/molden.html +++ b/html/molden.html @@ -102,7 +102,7 @@

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    Navigation

    PSI4 contains an interface to the Molden program. Molden is a visualization program for electronic structure developed by Gijs Schaftenaar at the University of of Nijmegen, Netherlands. It is available at -http://www.cmbi.ru.nl/molden/. Molden can -plot atomic orbitals, densities, electrostatic potentials (ESP’s), etc. +https://www3.cmbi.umcn.nl/molden/ . Molden can +plot atomic orbitals, densities, electrostatic potentials (ESPs), etc. PSI4 can create a file containing atomic coordinates, basis set, and SCF orbital coefficients in the so-called Molden format. This file is @@ -355,7 +355,7 @@

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     diff --git a/html/mrcc.html b/html/mrcc.html index 5c16132147a..fb5f6fc2a63 100644 --- a/html/mrcc.html +++ b/html/mrcc.html @@ -102,7 +102,7 @@

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    Navigation

    Interface to MRCC by M. KΓ‘llayΒΆ

    Code author: Justin M. Turney and Andrew C. Simmonett

    Section author: Justin M. Turney

    -

    Module: Keywords, PSI Variables, MRCC, Samples

    +

    Module: Keywords, PSI Variables, MRCC, Samples

    PSI4 contains code to interface to the MRCC program of M. KΓ‘llay and J. Gauss. The license and source code of the MRCC program must be obtained from MihΓ‘ly KΓ‘llay (https://www.mrcc.hu/).

    @@ -452,7 +452,7 @@

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     diff --git a/html/mrcc_table_energy.html b/html/mrcc_table_energy.html index 9168938c235..4d9a9b31782 100644 --- a/html/mrcc_table_energy.html +++ b/html/mrcc_table_energy.html @@ -102,7 +102,7 @@

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     diff --git a/html/nbody.html b/html/nbody.html index d287f2d875b..58a96fc5a40 100644 --- a/html/nbody.html +++ b/html/nbody.html @@ -102,7 +102,7 @@

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     diff --git a/html/notes_c.html b/html/notes_c.html index b0cdb31daf0..27812a80949 100644 --- a/html/notes_c.html +++ b/html/notes_c.html @@ -102,7 +102,7 @@

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     diff --git a/html/notes_py.html b/html/notes_py.html index 555a8ff2d72..e346ecdb2cf 100644 --- a/html/notes_py.html +++ b/html/notes_py.html @@ -102,7 +102,7 @@

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     diff --git a/html/numpy.html b/html/numpy.html index 53df7a6460e..099b21da203 100644 --- a/html/numpy.html +++ b/html/numpy.html @@ -102,7 +102,7 @@

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    Navigation

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     diff --git a/html/oeprop.html b/html/oeprop.html index c6ee4f1de10..3177890ebfe 100644 --- a/html/oeprop.html +++ b/html/oeprop.html @@ -102,7 +102,7 @@

    Navigation

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     diff --git a/html/opt.html b/html/opt.html index 93ea883d092..f57368cdaed 100644 --- a/html/opt.html +++ b/html/opt.html @@ -102,7 +102,7 @@

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     diff --git a/html/optionshandling.html b/html/optionshandling.html index 81e3aee7c6c..88bf3c1677d 100644 --- a/html/optionshandling.html +++ b/html/optionshandling.html @@ -102,7 +102,7 @@

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    Navigation

    Declaring OptionsΒΆ

    Each module needs to make itself known to the Options object, via a -read_options function. For plugins, this routine is provided by the user +read_options section. For plugins, this routine is provided by the user in the plugin code. For native PSI4 modules, the entries need to -be appended to the read_options code in psi4/src/bin/psi4/read_options.cc. +be appended to the read_options code in psi4/psi4/src/read_options.cc. An example of such a routine is

    if (name == "MYMODULE"|| options.read_globals()) {
     /*- The amount of information printed
@@ -155,7 +155,7 @@ 
    Declaring Options    obtain an approximation to the fundamental vibrational frequencies -*/
     options.add_double("FREQUENCY_SCALE_FACTOR", 1.0);
     /*- The filename to which data is dumped. !expert -*/
-    options.add_str("DATA_FILE", "data.dat");
+    options.add_str_i("DATA_FILE", "data.dat");
     /*- The algorithm to use for the $\left<VV||VV\right>$ terms -*/
     options.add_str("AO_BASIS", "NONE", "NONE DISK DIRECT");
 }
@@ -167,14 +167,15 @@ 
    Declaring OptionsSAVE_INFO with a default of true.

  • An array called DOCC, no default is possible for this type.

  • A double called FREQUENCY_SCALE_FACTOR with a default of 1.0.

    • -

  • A string called DATA_FILE, with a default of β€œdata.dat” and any possible value.

    • +

  • A case-sensitive string called DATA_FILE, with a default of β€œdata.dat” and any possible value.

  • A string called AO_BASIS with a default of β€œNONE”, and possible values of β€œNONE”, β€œDISK”, or β€œDIRECT”.

    • The purpose of the β€œif” statement in the above read_options function is the following. Suppose in an input file the user sets an option through the construct set mymodule print 1 or through a set mymodule {...} block. The first thing to happen is a call to read_options with name set -to β€œMYMODULE”. (Note that all user input is converted to upper case.) This +to β€œMYMODULE”. (Note that all user input is converted to upper case unless a +add_str_i which should be used sparingly for files.) This call to read_options should tell the Options object only about those options expected by the module called β€œmymodule”; this prevents overlap of options between different modules.

    @@ -197,7 +198,7 @@

    Declaring OptionsSAVE_INFO), can refer to sections of the manual (through hyperlinks; see DOCC), and can contain LaTeX notation (see AO_BASIS). (To get the LaTeX subscript command, use β€œ@@” instead of β€œ_”.)

    -

    See Best Practices +

    See How to name keywords in psi4/src/read_options.cc for guidelines on naming options.

    @@ -215,8 +216,8 @@

    What is has_changed ?

  • get

  • set

  • has_changed

  • revoke_changed

    • @@ -283,7 +284,7 @@

    Handling Options in Driver

    Note

    β€œGlobal” in the sense of the discussion has nothing -to do with the globals section at the top of read_options.cc . That +to do with the globals section at the top of psi4/psi4/src/read_options.cc. That section is just a convenient place for options and associated values that are used by most, if not all, modules.

    @@ -297,33 +298,35 @@

    Handling Options in Driver
    g_user_scftype = psi4.get_global_option('SCF_TYPE')
-l_user_scftype_scf = psi4.get_local_option('SCF', 'SCF_TYPE')
-bg_user_scftype = psi4.has_global_option_changed('SCF_TYPE')
-bl_user_scftype_scf = psi4.has_local_option_changed('SCF', 'SCF_TYPE')
+
    from psi4 import core
 
-g_user_wfn = psi4.get_global_option('WFN')
-l_user_wfn = psi4.get_local_option('MP2', 'WFN')
-bg_user_wfn = psi4.has_global_option_changed('WFN')
-bl_user_wfn = psi4.has_local_option_changed('MP2', 'WFN')
+g_user_scftype = core.get_global_option('SCF_TYPE')
+l_user_scftype_scf = core.get_local_option('SCF', 'SCF_TYPE')
+bg_user_scftype = core.has_global_option_changed('SCF_TYPE')
+bl_user_scftype_scf = core.has_local_option_changed('SCF', 'SCF_TYPE')
+
+g_user_wfn = core.get_global_option('WFN')
+l_user_wfn = core.get_local_option('MP2', 'WFN')
+bg_user_wfn = core.has_global_option_changed('WFN')
+bl_user_wfn = core.has_local_option_changed('MP2', 'WFN')
 
 # body of function
 # scf_type and wfn are freely changed, LOCALLY
-# psi4.scf() and psi4.mp2() are run
+# core.scf() and core.mp2() are run
 
-psi4.set_global_option('SCF_TYPE', g_user_scftype)
+core.set_global_option('SCF_TYPE', g_user_scftype)
 if not bg_user_scftype:
-    psi4.revoke_global_option_changed('SCF_TYPE')
-psi4.set_local_option('SCF', 'SCF_TYPE', l_user_scftype_scf)
+    core.revoke_global_option_changed('SCF_TYPE')
+core.set_local_option('SCF', 'SCF_TYPE', l_user_scftype_scf)
 if not bl_user_scftype_scf:
-    psi4.revoke_local_option_changed('SCF', 'SCF_TYPE')
+    core.revoke_local_option_changed('SCF', 'SCF_TYPE')
 
-psi4.set_global_option('WFN', g_user_wfn)
+core.set_global_option('WFN', g_user_wfn)
 if not bg_user_wfn:
-    psi4.revoke_global_option_changed('WFN')
-psi4.set_local_option('MP2', 'WFN', l_user_wfn_scf)
+    core.revoke_global_option_changed('WFN')
+core.set_local_option('MP2', 'WFN', l_user_wfn_scf)
 if not bl_user_wfn_scf:
-    psi4.revoke_local_option_changed('MP2', 'WFN')
+    core.revoke_local_option_changed('MP2', 'WFN')
 
    
 
    
 
    Instead of cluttering the driver with the above boilerplate, use an
@@ -331,7 +334,9 @@ 
    Handling Options in Driver
    optstash = OptionsState(
+
    from psi4.driver import p4util
+
+optstash = p4util.OptionsState(
     ['SCF', 'SCF_TYPE'],
     ['MP2', 'WFN'],
     ['DF_BASIS_SCF'])
@@ -339,7 +344,7 @@ 
    Handling Options in Driver# body of function
 # scf_type and wfn are freely changed, LOCALLY
 # puream and df_basis_scf are freely changed, GLOBALLY
-# psi4.scf() and psi4.mp2() are run
+# core.scf() and core.mp2() are run
 
 optstash.restore()
 
    
@@ -357,25 +362,20 @@ 
    Handling Options in Driverget_option() command
-(and has_option_changed() for has_changed), which
-(newly) requires a module for scope. (Previously, this command used the
-β€œactive module”, which isn’t well-defined in the context of the python
-driver, and consequently, the command gave variable results, depending
-on whether a get_local/set_local command had been previously executed to
-define the active module.)
    
-
    if (psi4.get_option('SCF', 'REFERENCE') == 'RHF'):
-    psi4.set_local_option('SCF', 'REFERENCE', 'RKS')
+molecule should employ the get_option() command
+(and has_option_changed() for has_changed), which
+requires a module for scope. (Programmer-supplied scope is needed Py-side,
+whereas C-side, commands use the β€œactive module”.)
    
+
    if (psi4.core.get_option("SCF", "REFERENCE") == "RHF"):
+    psi4.core.set_local_option("SCF", "REFERENCE", "RKS")
 
    
 
    
 
    Setting of options in python should use the
-set_local_option() command. Using the local, rather
+set_local_option() command. Using the local, rather
 than global, scope will ensure that the newly set option will be used by
 the module. Otherwise, if the python procedure set in the global scope
 and the user had happened to set that option in local scope, the local
-user option will take precedence against the programmer’s intent.
-(Anyone who has heard advice to β€œquery local, set global” should forget
-that and follow the new scheme outlined here.)
    
+user option will take precedence against the programmer’s intent.

    • @@ -489,7 +489,7 @@

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     diff --git a/html/optking.html b/html/optking.html index 777ca48430a..cc35b2b87ae 100644 --- a/html/optking.html +++ b/html/optking.html @@ -102,7 +102,7 @@

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     diff --git a/html/pcmsolver.html b/html/pcmsolver.html index cf590131902..89464712f71 100644 --- a/html/pcmsolver.html +++ b/html/pcmsolver.html @@ -102,7 +102,7 @@

    Navigation

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    Navigation

    Interface to PCMSolver by R. Di RemigioΒΆ

    Code author: Roberto Di Remigio, T. Daniel Crawford, Andrew C. Simmonett

    Section author: Roberto Di Remigio

    -

    Module: Keywords, PSI Variables, PCMSolver

    +

    Module: Keywords, PSI Variables, PCMSolver

    https://img.shields.io/badge/home-PCMSolver-5077AB.svg
    https://img.shields.io/badge/docs-latest-5077AB.svg

    PSI4 contains code to interface to the PCMSolver library developed @@ -433,7 +433,7 @@

    Navigation

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     diff --git a/html/pep0001.html b/html/pep0001.html index 4a92bbd6dce..34402b3eee9 100644 --- a/html/pep0001.html +++ b/html/pep0001.html @@ -102,7 +102,7 @@

    Navigation

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    Navigation

    This document proposes using a (much more informal) version of Python’s -PEP (Python Enhancement Proposal PEP1) protocol to organize +PEP (Python Enhancement Proposal PEP1) protocol to organize PSI4. Presently, topics are brought up on e-mail threads (where discussion is very temporally localized and not everyone is aware of it unless cc’d), are brought up at workshops (where people may be absent, no @@ -155,9 +155,9 @@

    Navigation

    Path of a PsiPEPΒΆ

    • DerivCalcType

    <pybind11_builtins.pybind11_static_property object at 0x7f86084056d0>

    <pybind11_builtins.pybind11_static_property object at 0x7fc9ad67de00>

    DiagonalizeOrder

    <pybind11_builtins.pybind11_static_property object at 0x7f86083fb770>

    <pybind11_builtins.pybind11_static_property object at 0x7fc9ad865e00>

    Dimension

    Initializes and defines Dimension Objects

    FragmentType

    <pybind11_builtins.pybind11_static_property object at 0x7f86083fe400>

    <pybind11_builtins.pybind11_static_property object at 0x7fc9ad869ae0>

    Functional

    docstring

    GaussianType

    <pybind11_builtins.pybind11_static_property object at 0x7f860840c9a0>

    <pybind11_builtins.pybind11_static_property object at 0x7fc9ad6945e0>

    GeometryUnits

    <pybind11_builtins.pybind11_static_property object at 0x7f86083fbd60>

    <pybind11_builtins.pybind11_static_property object at 0x7fc9ad8694a0>

    HF

    docstring

    OneBodyAOInt

    Basis class for all one-electron integrals

    Options

    OneBodySOInt

    Options

    docstring

    OrbitalSpace

    OrbitalSpace

    Contains information about the orbitals

    OverlapInt

    OverlapInt

    Computes overlap integrals

    PMLocalizer

    PMLocalizer

    Performs Pipek-Mezey orbital localization

    PetiteList

    PetiteList

    Handles symmetry transformations

    PointFunctions

    PointFunctions

    docstring

    PointGroup

    PointGroup

    Contains information about the point group

    PotentialInt

    PotentialInt

    Computes potential integrals

    PrimitiveType

    <pybind11_builtins.pybind11_static_property object at 0x7f860840c3b0>

    PrimitiveType

    <pybind11_builtins.pybind11_static_property object at 0x7fc9ad691ef0>

    Prop

    Prop

    docstring

    PseudospectralInt

    PseudospectralInt

    Computes pseudospectral integrals

    PsiReturnType

    <pybind11_builtins.pybind11_static_property object at 0x7f86085db6d0>

    PsiReturnType

    <pybind11_builtins.pybind11_static_property object at 0x7fc9ad85b900>

    QuadrupoleInt

    QuadrupoleInt

    Computes quadrupole integrals

    RHF

    RHF

    docstring

    RKSFunctions

    RKSFunctions

    docstring

    ROHF

    ROHF

    docstring

    SADGuess

    SADGuess

    docstring

    SOBasisSet

    SOBasisSet

    An SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis.

    SOMCSCF

    SOMCSCF

    docstring

    SalcComponent

    SalcComponent

    Component of a Cartesian displacement SALC in the basis of atomic displacements.

    SaveType

    <pybind11_builtins.pybind11_static_property object at 0x7f86083fe9a0>

    SaveType

    <pybind11_builtins.pybind11_static_property object at 0x7fc9ad6790e0>

    ShellInfo

    ShellInfo

    Slice

    Slice

    Slicing for Matrix and Vector objects

    SuperFunctional

    SuperFunctional

    docstring

    SymmetryOperation

    SymmetryOperation

    Class to provide a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection.

    TaskListComputer

    TaskListComputer

    docstring

    ThreeCenterOverlapInt

    ThreeCenterOverlapInt

    Three center overlap integrals

    TracelessQuadrupoleInt

    TracelessQuadrupoleInt

    Computes traceless quadrupole integrals

    TwoBodyAOInt

    TwoBodyAOInt

    Two body integral base class

    TwoElectronInt

    TwoElectronInt

    Computes two-electron repulsion integrals

    UHF

    UHF

    docstring

    UKSFunctions

    UKSFunctions

    docstring

    VBase

    VBase

    docstring

    Vector

    Vector

    Class for creating and manipulating vectors

    Vector3

    Vector3

    Class for vectors of length three, often Cartesian coordinate vectors, and their common operations

    Wavefunction

    Wavefunction

    docstring

    psio_entry

    docstring