A study of localized molecular orbitals by the group theory method and its approach to the many-electron correlation problem: Part 1. Group symmetric localized molecular orbitals

Abstract

It is proved that any subspace invariant under the operators of a molecular symmetry group G must be related to a definite coset decomposition according to a subgroup of G. Using this correlation the group symmetric localized molecular orbitals (SLMOs) which can simultaneously satisfy the molecular symmetry, equivalence, transferability and orthogonality were obtained. It is appropriate that SLMOs constitute configuration generating orbitais (CGOs ) of N-electron functions by virtue of the simplification of the symmetry adaptation. A corresponding program for the solutions of SLMOs was constructed.