Relativistic self-consistent-field methods for molecules. II. A single-determinant Dirac–Fock self-consistent-field method for closed-shell polyatomic molecules

Abstract

The single-determinant Dirac–Fock self-consistent-field method is applied to closed-shell polyatomic molecules and numerical calculations are performed on H2, LiH, Li2, HF, F2, and H2CO. The Gaussian-type functions are employed to express the molecular spinors. Nonrelativistic calculations are also made using the equation of the nonrelativistic limit of the Dirac–Fock equation.