On the performance of two-component energy-consistent pseudopotentials in atomic Fock-space coupled cluster calculations.
The four-component atomic intermediate-Hamiltonian Fock-space coupled cluster (IHFSCC) code of Landau et al. [J. Chem. Phys. 115, 6862 (2001)] has been adapted to two-component calculations with relativistic pseudopotentials of the energy-consistent variety. Recently adjusted energy-consistent pseudopotentials for group 11 and 12 transition elements as well as group 13 and 14 post-d main group elements, which were fitted to atomic valence spectra from four-component multiconfiguration Dirac-Hartree-Fock calculations, are tested in IHFSCC calculations for ionization potentials, electron affinities, and excitation energies of a variety of atoms and ions. Where comparison is possible, the deviations from experimental data are in good agreement with those found in previously published IHFSCC all-electron calculations: experimental data are usually reproduced within a few hundred wavenumbers.
Figgen
Detlev
D
Institut für Theoretische Chemie, Universität Stuttgart, 70550 Stuttgart, Germany. d.figgen@massey.ac.nz
Wedig
Anja
A
Stoll
Hermann
H
Dolg
Michael
M
Eliav
Ephraim
E
Kaldor
Uzi
U