quemb.kbe.lo_k.get_iao_k

quemb.kbe.lo_k.get_iao_k(Co, S12, S1, S2=None, ortho=True)

Parameters:

• Co – occupied coefficient matrix with core

• p – valence AO matrix in AO

• no – number of occ orbitals

• S12 – ovlp between working basis and valence basis can be thought of as working basis in valence basis

• S1 – ao ovlp matrix

• S2 – valence AO ovlp