The generator coordinate Hartree-Fock method for molecular systems. Formalism and first applications to H 2, LiH and Li 2

Abstract

The generator coordinate Hartree-Fock method is extended to molecular systems. The resulting equations are integrated numerically through discretization. The method is then implemented with the use of the GAUSSIAN 86 program and applied to the H 2, LiH and Li 2 diatomic species. The ground state Hartree-Fock energies (and dipole moment in the case of LiH) are calculated and compared with numerical Hartree-Fock values. The role of the molecular weight functions is discussed.