├── .gitignore ├── AUTHORS ├── LICENSE ├── README.md ├── data ├── examples │ ├── cc │ │ ├── ccsd.py │ │ └── ccsd_t.py │ ├── ci │ │ ├── cis.py │ │ ├── cisd.py │ │ └── fci.py │ ├── data │ │ ├── HeH.xyz │ │ ├── n2.xyz │ │ └── water.xyz │ ├── ham │ │ ├── build.py │ │ ├── data │ │ │ ├── electron_repulsion.npy │ │ │ ├── kinetic.npy │ │ │ ├── nuclear_attraction.npy │ │ │ └── overlap.npy │ │ └── from_numpy.py │ ├── hf │ │ ├── scf.py │ │ └── scf_diis.py │ ├── molden │ │ ├── molden.py │ │ └── output.molden │ ├── operator │ │ ├── one_electron_operator.py │ │ ├── two_electron_operator.py │ │ └── zero_electron_operator.py │ ├── property │ │ ├── excitation_energy.py │ │ ├── multipole_moment.py │ │ └── population_analysis.py │ └── pt │ │ ├── mp2.py │ │ └── mp3.py └── molecules │ ├── HeH.xyz │ └── water.xyz ├── docs ├── .buildinfo ├── .nojekyll ├── _modules │ ├── index.html │ └── moha │ │ ├── hf │ │ ├── auxiliary.html │ │ ├── hf_wavefunction.html │ │ ├── scf.html │ │ └── scf_diis.html │ │ ├── io │ │ ├── iobasis.html │ │ ├── iofcidump.html │ │ ├── iogeometry.html │ │ ├── iomolden.html │ │ └── iosystem.html │ │ ├── posthf │ │ ├── cc │ │ │ ├── auxiliary.html │ │ │ ├── ccsd.html │ │ │ └── ccsd_t.html │ │ ├── ci │ │ │ ├── ci_basis_set.html │ │ │ ├── ci_operator.html │ │ │ ├── ci_wavefunction.html │ │ │ ├── cis.html │ │ │ ├── cisd.html │ │ │ ├── fci.html │ │ │ └── slater.html │ │ └── pt │ │ │ ├── auxiliary.html │ │ │ ├── mp2.html │ │ │ └── mp3.html │ │ ├── property │ │ ├── auxiliary.html │ │ ├── excitation_energy.html │ │ ├── multipole_moment.html │ │ └── population_analysis.html │ │ ├── symmetry │ │ └── symmetry.html │ │ └── system │ │ ├── atom.html │ │ ├── auxiliary.html │ │ ├── basis │ │ ├── basis_set.html │ │ └── gaussian_orbital.html │ │ ├── hamiltonian │ │ ├── abc.html │ │ ├── base.html │ │ └── chemical_hamiltonian.html │ │ ├── integral │ │ ├── angular_momentum.html │ │ ├── differential.html │ │ ├── electron_repulsion.html │ │ ├── kinetic.html │ │ ├── linear_momentum.html │ │ ├── multipole_moment.html │ │ ├── nuclear_attraction.html │ │ └── overlap.html │ │ ├── molecule.html │ │ ├── operator │ │ ├── base.html │ │ ├── one_electron.html │ │ ├── two_electron.html │ │ └── zero_electron.html │ │ ├── periodic.html │ │ └── wavefunction │ │ ├── abc.html │ │ └── base.html ├── _sources │ ├── developer_api │ │ ├── modules.rst.txt │ │ ├── moha.hf.rst.txt │ │ ├── moha.io.rst.txt │ │ ├── moha.posthf.cc.rst.txt │ │ ├── moha.posthf.ci.rst.txt │ │ ├── moha.posthf.pt.rst.txt │ │ ├── moha.posthf.rst.txt │ │ ├── moha.property.rst.txt │ │ ├── moha.rst.txt │ │ ├── moha.symmetry.rst.txt │ │ ├── moha.system.basis.rst.txt │ │ ├── moha.system.hamiltonian.rst.txt │ │ ├── moha.system.integral.rst.txt │ │ ├── moha.system.operator.rst.txt │ │ ├── moha.system.rst.txt │ │ └── moha.system.wavefunction.rst.txt │ ├── developer_sphinx.rst.txt │ ├── index.rst.txt │ ├── quickstart_examples.rst.txt │ ├── quickstart_installation.rst.txt │ ├── user_cc.rst.txt │ ├── user_ci.rst.txt │ ├── user_hf.rst.txt │ ├── user_property.rst.txt │ ├── user_pt.rst.txt │ └── user_system.rst.txt ├── _static │ ├── basic.css │ ├── bs.png │ ├── bs_graphene.png │ ├── css │ │ ├── badge_only.css │ │ ├── fonts │ │ │ ├── Roboto-Slab-Bold.woff │ │ │ ├── Roboto-Slab-Bold.woff2 │ │ │ ├── Roboto-Slab-Regular.woff │ │ │ ├── Roboto-Slab-Regular.woff2 │ │ │ ├── fontawesome-webfont.eot │ │ │ ├── fontawesome-webfont.svg │ │ │ ├── fontawesome-webfont.ttf │ │ │ ├── fontawesome-webfont.woff │ │ │ ├── fontawesome-webfont.woff2 │ │ │ ├── lato-bold-italic.woff │ │ │ ├── lato-bold-italic.woff2 │ │ │ ├── lato-bold.woff │ │ │ ├── lato-bold.woff2 │ │ │ ├── lato-normal-italic.woff │ │ │ ├── lato-normal-italic.woff2 │ │ │ ├── lato-normal.woff │ │ │ └── lato-normal.woff2 │ │ └── theme.css │ ├── cubic.png │ ├── doctools.js │ ├── documentation_options.js │ ├── file.png │ ├── graphene.png │ ├── h2.png │ ├── jquery-3.5.1.js │ ├── jquery.js │ ├── js │ │ ├── badge_only.js │ │ ├── html5shiv-printshiv.min.js │ │ ├── html5shiv.min.js │ │ └── theme.js │ ├── language_data.js │ ├── linear.png │ ├── minus.png │ ├── moha.ico │ ├── moha.png │ ├── plus.png │ ├── pygments.css │ ├── searchtools.js │ ├── square.png │ ├── tebd.png │ ├── tensor.png │ ├── two_sites_linear.png │ ├── underscore-1.13.1.js │ ├── underscore.js │ └── water.png ├── developer_api │ ├── modules.html │ ├── moha.hf.html │ ├── moha.html │ ├── moha.io.html │ ├── moha.posthf.cc.html │ ├── moha.posthf.ci.html │ ├── moha.posthf.html │ ├── moha.posthf.pt.html │ ├── moha.property.html │ ├── moha.symmetry.html │ ├── moha.system.basis.html │ ├── moha.system.hamiltonian.html │ ├── moha.system.html │ ├── moha.system.integral.html │ ├── moha.system.operator.html │ └── moha.system.wavefunction.html ├── developer_sphinx.html ├── genindex.html ├── index.html ├── objects.inv ├── py-modindex.html ├── quickstart_examples.html ├── quickstart_installation.html ├── search.html ├── searchindex.js ├── user_cc.html ├── user_ci.html ├── user_hf.html ├── user_property.html ├── user_pt.html └── user_system.html ├── moha ├── __init__.py ├── hf │ ├── __init__.py │ ├── auxiliary.py │ ├── hf_wavefunction.py │ ├── scf.py │ └── scf_diis.py ├── io │ ├── __init__.py │ ├── basis_database │ │ ├── 3-21++g(d).nwchem │ │ ├── 3-21g(d).nwchem │ │ ├── 3-21g.nwchem │ │ ├── 4-31g.nwchem │ │ ├── 6-31++g(d,p).nwchem │ │ ├── 6-31+g(d).nwchem │ │ ├── 6-31+g(d,p).nwchem │ │ ├── 6-31+g.nwchem │ │ ├── 6-31g(d).nwchem │ │ ├── 6-31g(d,p).nwchem │ │ ├── 6-31g.nwchem │ │ ├── ano-rcc.nwchem │ │ ├── aug-cc-pcvdz.nwchem │ │ ├── aug-cc-pcvqz.nwchem │ │ ├── aug-cc-pcvtz.nwchem │ │ ├── aug-cc-pv5z.nwchem │ │ ├── aug-cc-pv6z.nwchem │ │ ├── aug-cc-pvdz.nwchem │ │ ├── aug-cc-pvqz.nwchem │ │ ├── aug-cc-pvtz.nwchem │ │ ├── cc-pcvdz.nwchem │ │ ├── cc-pcvqz.nwchem │ │ ├── cc-pcvtz.nwchem │ │ ├── cc-pvdz.nwchem │ │ ├── cc-pvqz.nwchem │ │ ├── cc-pvtz.nwchem │ │ ├── def2-qzvp.nwchem │ │ ├── def2-qzvpd.nwchem │ │ ├── def2-svpd.nwchem │ │ ├── def2-tzvp.nwchem │ │ ├── def2-tzvpd.nwchem │ │ ├── sto-3g.nwchem │ │ └── sto-6g.nwchem │ ├── iobasis.py │ ├── iofcidump.py │ ├── iogeometry.py │ ├── iomolden.py │ ├── iosystem.py │ └── log.py ├── posthf │ ├── __init__.py │ ├── cc │ │ ├── __init__.py │ │ ├── auxiliary.py │ │ ├── ccsd.py │ │ └── ccsd_t.py │ ├── ci │ │ ├── __init__.py │ │ ├── ci_basis_set.py │ │ ├── ci_operator.py │ │ ├── ci_wavefunction.py │ │ ├── cis.py │ │ ├── cisd.py │ │ ├── fci.py │ │ └── slater.py │ └── pt │ │ ├── __init__.py │ │ ├── auxiliary.py │ │ ├── mp2.py │ │ └── mp3.py ├── property │ ├── __init__.py │ ├── auxiliary.py │ ├── excitation_energy.py │ ├── multipole_moment.py │ └── population_analysis.py ├── symmetry │ ├── __init__.py │ └── symmetry.py ├── system │ ├── __init__.py │ ├── atom.py │ ├── auxiliary.py │ ├── basis │ │ ├── __init__.py │ │ ├── basis_set.py │ │ └── gaussian_orbital.py │ ├── hamiltonian │ │ ├── __init__.py │ │ ├── abc.py │ │ ├── base.py │ │ └── chemical_hamiltonian.py │ ├── integral │ │ ├── __init__.py │ │ ├── angular_momentum.py │ │ ├── differential.py │ │ ├── electron_repulsion.py │ │ ├── kinetic.py │ │ ├── linear_momentum.py │ │ ├── multipole_moment.py │ │ ├── nuclear_attraction.py │ │ └── overlap.py │ ├── molecule.py │ ├── operator │ │ ├── __init__.py │ │ ├── base.py │ │ ├── one_electron.py │ │ ├── two_electron.py │ │ └── zero_electron.py │ ├── periodic.py │ └── wavefunction │ │ ├── __init__.py │ │ ├── abc.py │ │ └── base.py └── test │ ├── __init__.py │ ├── conftest.py │ ├── h2o.xyz │ ├── pytest.ini │ ├── test_cc.py │ ├── test_ci.py │ ├── test_property.py │ ├── test_pt.py │ └── test_scf.py ├── requirements.txt ├── setup.py └── sphinx ├── Makefile ├── make.bat └── source ├── ' ├── _static ├── bs.png ├── bs_graphene.png ├── cubic.png ├── file.png ├── graphene.png ├── h2.png ├── linear.png ├── minus.png ├── moha.ico ├── moha.png ├── plus.png ├── square.png ├── tebd.png ├── tensor.png ├── two_sites_linear.png └── water.png ├── conf.py ├── developer_api ├── modules.rst ├── moha.hf.rst ├── 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