basis sets (Atomic Orbitals) of two different geometries. It includes calculations for AO overlap and then Molecular Orbital (MO) overlap.
Note
The matrices mol.data["OQP::xyz_old"], mol.data["OQP::xyz"], mol.data["OQP::VEC_MO_A_old"], mol.data["OQP::VEC_MO_A"], mol.data["OQP::E_MO_A_old"], mol.data["OQP::E_MO_A"] must be defined in advance before running this program. Output AO overlap will be written to mol.data["OQP::overlap_ao_non_orthogonal"] Output MO overlap will be written to mol.data["OQP::overlap_mo_non_orthogonal"]