Analytical Methods in Hartree-Fock Self-Consistent Field Theory

Abstract

Two alternative schemes are proposed for the determination of electronic self-consistent field (SCF) orbitals in atoms and molecules. They are designed to be applied principally to electronic configurations consisting of two open shells. Both schemes are based upon the idea that the SCF orbitals are expanded in terms of adequate basis functions but they are different in the way of solving the SCF problem. An attempt is made to rate relative merits of both schemes, though they have not yet received any actual application.