The generator coordinate Hartree—Fock method for molecular systems. Near Hartree—Fock limit calculations for N 2, CO and BF

Abstract

Generator coordinate Hartree—Fock calculations were performed for the fourteen-electron diatomic molecules N 2, CO and BF. The ground state HF energy and multipole electric moments were calculated. The Griffin—Wheeler HF equations were solved by discretization with the aid of the HONDO program. The Gaussian type basis was of size 26s18p10d7f for each atom. The results are of near numerical HF quality.