The two-electron terms of the no-pair Hamiltonian.
In: Journal of Chemical Physics (J.Chem.Phys.), Jg. 96 (1992) ; Nr. 2, S. 1227-1231
Zeitschriftenaufsatz / Fach: Chemie
New programs have been developed which enable to calc. the two-electron terms of the no-pair Hamiltonian. All-electron calcns. are given for the atoms Ag and Au with nonrelativistic and relativistic Hamiltonians. SCF ground state energies and orbital energies are reported. The configuration-interaction method is used to det. 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.