Closed NicoRenaud closed 4 years ago
changed the way we handle the SCF calculation. For both pyscf and adf we now use the output file to extract basis information and MO coeff. We also now use cartesian spherical harmonics and can handle d orbitals.
changed the way we handle the SCF calculation. For both pyscf and adf we now use the output file to extract basis information and MO coeff. We also now use cartesian spherical harmonics and can handle d orbitals.