quemb.kbe.lo.get_iao_k

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

Parameters:

• Co – occupied coefficient matrix with core

• S12 – ovlp between working (large) basis and valence (minimal) basis. Can be thought of as working basis in valence basis

• S1 – AO ovlp matrix, in working (large) basis

• S2 – valence (minimal) AO ovlp matrix