The orthogonal gradient method. A simple method to solve the closedhyphen;shell, openhyphen;shell, and multiconfiguration SCF equations

摘要

A new, simple and efficient method of solving closedhyphen;shell, openhyphen;shell, and multiconfiguration SCF orbital equations is presented. It is based on the orthogonal gradient approach introduced originally in conjunction with the maximum overlap principle. Semiempirical test calculations show that the method converges rapidly.