Maximum Overlap Atomic and Molecular Orbitals

Abstract

The eigenvectors of the overlap matrix are shown to be maximum overlap orbitals (MO–O's). Naive MO methods, such as that due to Hückel, are shown often to reduce to the MO–O problem. The potential usefulness of MO–O's in the determination of atomic hybrid orbitals and as starting orbitals for SCF calculations is considered.