molecular_qm_orca

Scripts to run ORCA in Simstack

Name		Name	Last commit message	Last commit date
Latest commit History 5 Commits
LICENSE		LICENSE
README.md		README.md
__init__.py		__init__.py
orbital_energies_parser.py		orbital_energies_parser.py
orca.py		orca.py
orca_absorption_spectrum_parser.py		orca_absorption_spectrum_parser.py
orca_excited_states_parser.py		orca_excited_states_parser.py
orca_frequency_parser.py		orca_frequency_parser.py
orca_main_lib.py		orca_main_lib.py
orca_mayer_parser.py		orca_mayer_parser.py
orca_piecewise.py		orca_piecewise.py
orca_restart.py		orca_restart.py
orca_single_example.py		orca_single_example.py
orca_thermo_parser.py		orca_thermo_parser.py
pyorca.py		pyorca.py
pyproject.toml		pyproject.toml

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