├── .gitignore ├── README.md ├── examples ├── basissets │ ├── 3-21G.gbs │ ├── 4-31G.gbs │ ├── 6-311+GPP.gbs │ ├── 6-311G.gbs │ ├── 6-31GP.gbs │ ├── STO-2G.gbs │ ├── STO-3G-edited.gbs │ ├── STO-3G.gbs │ ├── STO-6G.gbs │ ├── aug-pcJ-0.gbs │ ├── aug-pcJ-1.gbs │ ├── aug-pcJ-2.gbs │ ├── aug-pcJ-3.gbs │ ├── cc-pVDZ.gbs │ └── cc-pVTZ.gbs ├── molfiles │ ├── Be.mol │ ├── C2H4.mol │ ├── C2H6.mol │ ├── C60.mol │ ├── C8H8.mol │ ├── CH2BrCl.mol │ ├── CH4.mol │ ├── CO.mol │ ├── Ferrocene.mol │ ├── H2.mol │ ├── H2O.mol │ ├── HF.mol │ ├── HOF.mol │ ├── He.mol │ ├── HeH+.mol │ ├── Li-.mol │ ├── LiH.mol │ ├── N2.mol │ ├── N2O.mol │ ├── Ne.mol │ └── O2.mol └── run.py ├── setup.py ├── src └── gaussium │ ├── __init__.py │ ├── common │ ├── __init__.py │ ├── file_input.py │ ├── indices.py │ ├── nuclear_repulsion.py │ ├── symmetry.py │ └── vector_manipulation.py │ ├── coupledcluster │ ├── __init__.py │ ├── amplitudes.py │ └── coupled_cluster.py │ ├── diismethod │ ├── __init__.py │ └── diis.py │ ├── energy │ ├── __init__.py │ └── energy.py │ ├── factory │ ├── __init__.py │ ├── molecule_factory.py │ ├── primitive_basis_factory.py │ └── symmetry_factory.py │ ├── geometryoptimization │ ├── __init__.py │ └── nelder_mead.py │ ├── hartreefock │ ├── __init__.py │ ├── fock_matrix.py │ ├── hartree_fock.py │ ├── linear_algebra.py │ ├── scf_procedure.py │ └── total_energy.py │ ├── integrals │ ├── __init__.py │ ├── binomial_coefficients.py │ ├── boys_function.py │ ├── nuclear_attraction_integral.py │ ├── orbital_overlap_integral.py │ └── twoelectronrepulsion │ │ ├── __init__.py │ │ ├── cook_integral.py │ │ ├── head_gordon_pople.py │ │ └── obara_saika_scheme.py │ ├── kohnsham │ ├── __init__.py │ ├── correlation │ │ ├── __init__.py │ │ ├── correlation.py │ │ └── local_density.py │ ├── exchange │ │ ├── __init__.py │ │ ├── exchange.py │ │ └── slater_exchange.py │ ├── integration.py │ ├── kohn_sham.py │ ├── kohn_sham_energy.py │ ├── kohn_sham_hamiltonian.py │ └── kohn_sham_scf.py │ ├── main.py │ ├── matrixelements │ ├── __init__.py │ ├── create_matrix.py │ ├── density_matrix.py │ ├── electron_repulsion_matrix.py │ ├── kinetic_energy_matrix.py │ ├── nuclear_attraction_matrix.py │ ├── orbital_overlap_matrix.py │ └── transformations.py │ ├── moellerplesset │ ├── __init__.py │ └── moeller_plesset.py │ ├── objects │ ├── __init__.py │ ├── basis_function.py │ ├── improper_rotation_symmetry.py │ ├── inversion_symmetry.py │ ├── nuclei.py │ ├── point_group.py │ ├── primitive_basis_function.py │ ├── reflection_symmetry.py │ └── rotation_symmetry.py │ └── tdhartreefock │ ├── __init__.py │ ├── td_hartree_fock.py │ └── tdhf_matrix.py └── tests ├── testsfast ├── common │ ├── 3-21G.gbs │ ├── HeH+.mol │ ├── STO-3G.gbs │ ├── test_binomial_coefficient.py │ ├── test_file_input_basis.py │ ├── test_file_input_nuclei.py │ ├── test_nuclear_repulsion.py │ ├── test_symmetry.py │ └── test_vector_manipulation.py ├── factory │ ├── test_primitive_basis_factory.py │ └── test_primitive_basis_function.py ├── hartreefock │ ├── test_hatree_fock.py │ ├── test_linear_algebra.py │ └── test_total_energy.py ├── integral │ └── test_boys_function.py ├── matrixelements │ ├── test_density_matrix.py │ ├── test_electron_repulsion_matrix.py │ ├── test_kinetic_energy_matrix.py │ ├── test_nuclear_attraction_matrix.py │ └── test_overlap_integral_matrix.py └── molecule_factory │ ├── test_symmetry_c2h4.py │ ├── test_symmetry_c2h6.py │ ├── test_symmetry_c8h8.py │ ├── test_symmetry_ch4.py │ ├── test_symmetry_d_3h.py │ ├── test_symmetry_h2o.py │ ├── test_symmetry_he.py │ ├── test_symmetry_hof.py │ ├── test_symmetry_n2.py │ └── test_symmetry_n2o.py └── testslow ├── molecule_factory └── test_symmetry_ferrocene.py └── start ├── 3-21G.gbs ├── 6-311+GPP.gbs ├── C2H4.mol ├── CO.mol ├── He.mol ├── HeH+.mol ├── O2.mol ├── STO-3G.gbs └── test_start.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ChiCheng45/Gaussium/HEAD/.gitignore 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