© 2025-2026 PySpect
| Dependency | Optional | Group |
|---|---|---|
| h5py | false | |
| numpy | false | |
| psutil | false | |
| scipy | false | |
| setuptools | false | |
| basis-set-exchange | true | bse |
| coupled-cluster-py | true | ccpy |
| cppe | true | cppe |
| geometric | true | geomopt |
| pyberny | true | geomopt |
| pyqmc | true | pyqmc |
| pyscf-cornell-shci | true | cornell-shci |
| pyscf-dispersion | true | dispersion |
| pyscf-doci | true | doci |
| pyscf-fciqmc | true | fciqmcscf |
| pyscf-forge | true | forge |
| pyscf-icmpspt | true | icmpspt |
| pyscf-nao | true | nao |
| pyscf-properties | true | properties |
| pyscf-qsdopt | true | geomopt |
| pyscf-semiempirical | true | semiempirical |
| pyscf-shciscf | true | shciscf |
| pyscf-tblis | true | tblis |