The two-electron terms of the no-pair Hamiltonian

Abstract

New programs have been developed which enable us to calculate the two-electron terms of the no-pair Hamiltonian. We present all-electron calculations for the atoms Ag and Au with nonrelativistic and relativistic Hamiltonians. Self-consistent field ground state energies and orbital energies are reported. The configuration-interaction method is used to determine excitation energies, ionization potentials, and electron affinities. By comparing the results for different operators the effect of the relativistic correction of the two-electron integrals is investigated.