Construction of orthogonalized maximum overlap symmetry orbitals

Based on the extended maximum-overlap criterion proposed previously, a set of generalized equations were obtained for constructing the orthogonalized maximum overlap symmetry orbitais of an arbitrary molecule. Particularly for molecules which do not involve rings with an odd number of atoms, the orthogonalized maximum overlap symmetry orbitais obtained can be used not only to block diagonalize the Fock matrix, but also as the initial molecular orbitais in the self-consistent-field calculation.