molecular_qm_models

Definitions of base classes for molecular electronic structure calculations in simstack

Name		Name	Last commit message	Last commit date
Latest commit History 4 Commits
LICENSE		LICENSE
README.md		README.md
__init__.py		__init__.py
auxiliary_basis.py		auxiliary_basis.py
basis_set.py		basis_set.py
density_functional.py		density_functional.py
dispersion_correction.py		dispersion_correction.py
internal_coordinates.py		internal_coordinates.py
make_database_from_molecules.py		make_database_from_molecules.py
molecular_geometry.py		molecular_geometry.py
molecule.py		molecule.py
molecule_list_from_file.py		molecule_list_from_file.py
molecule_to_pymatgen.py		molecule_to_pymatgen.py
multi_molecule_text_parser.py		multi_molecule_text_parser.py
pyproject.toml		pyproject.toml
qm_input.py		qm_input.py
qm_result.py		qm_result.py
qm_result_elprop.py		qm_result_elprop.py
qm_result_orbital_energies.py		qm_result_orbital_energies.py
zmatrix.py		zmatrix.py

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