Atomic correlation energies. III. Second-order corrections to the Hartree-Fock ground state of B, C, N, O and F

Abstract

For pt.II see ibid., vol.11, no.12, p.2069 (1978). The authors have calculated the second-order perturbative corrections to the Hartree-Fock ground state energies of B, C, N, O and F. The basis used was sufficiently large to assure truncation errors less than 10-3 au in all cases. They found EB(2)=-0.1113 au, EC(2)=-0.1476 au, EN(2)=-0.1840 au, EO(2)=-0.2540 au and EF(2)=-0.3206 au which represent 89.2%, 94.3%, 97.6%, 98.5% and 99.6% respectively of the empirical correlation energies.