Self-Consistent-Field Theory. I. General Treatment

Abstract

A general method is described for obtaining SCF orbitals for electronic systems without restriction on the number or the symmetry of open-shell orbitals. A separation on the basis of symmetry designation is made at the beginning. The pseudo-eigenvalue equations are obtained from the SCF equations by the introduction of a new form of coupling operator. The new equations must be solved individually for orbitals of a separate symmetry designation. Some examples are given.