A set of programs for calculating the electronic structure of cluster systems by the mulliken-wolfsberg-helmholtz (MWH) method. I. Program for calculating the electronic structure of polynuclear clusters

Abstract

The calculation of the electronic structure of large molecular systems, including systems of the cluster type, is acquiring considerable importance. For this purpose, a set of programs for calculating electronic structures is being developed in FORTRAN-IV for computers of the ES series. The structure of the set is based on the modular principle, which makes it possible to expand the set by adding new programs. A program has been compiled and tested for calculating the electronic structure of large molecular systems in the semi-empirical ~B4H method with automatic self-consistency [I]. The diagonal matrix elements H~i of the atom A are calculated from the parabolic dependence on the charge on the atom q: