Package Name | Access | Summary | Updated |
---|---|---|---|
psi4 | None | No Summary | 2024-09-28 |
qcelemental | public | QCElemental is a resource module for quantum chemistry containing physical constants and periodic table data from NIST and molecule handlers. | 2023-11-02 |
qcengine | public | A wrapper for Quantum Chemistry engines that adheres to the MolSSI (molssi.org) QCSchema. | 2023-11-02 |
qcdb | public | No Summary | 2023-06-16 |