README.md
pyproject.toml
setup.py
qchem/ClusterCalculation.py
qchem/Molecule.py
qchem/Optimize.py
qchem/OrcaCalculation.py
qchem/Parser.py
qchem/XYZFile.py
qchem/__init__.py
qchem/molecule.py
qchem/optimize.py
qchem/orcaCalculation.py
qchem/parser.py
qchem.egg-info/PKG-INFO
qchem.egg-info/SOURCES.txt
qchem.egg-info/dependency_links.txt
qchem.egg-info/requires.txt
qchem.egg-info/top_level.txt
qchem/Data/Constants.py
qchem/Data/__init__.py
qchem/Data/constants.py
qchem/Enums/OrcaBasisSet.py
qchem/Enums/OrcaCalculationTypes.py
qchem/Enums/OrcaDensityFunctional.py
qchem/Enums/__init__.py
tests/__init__.py
tests/parser_test.py