Julia interface to PySCF via PyCall
Primarily, PySCF is used as an aid and to check correctness of our own implementations:
- SCF HF energy
- DIIS
- Properties:
- Dipole moment
- Generalized AO population analysis (e.g. Mulliken, Löwdin, ...)
- Number of electron pairs (J, XC, Total)
- MP2 energy
- CCSD energy