Atomic multiplet energies from density functional calculations

Atomic multiplet term energies for dn configurations have been estimated within density functional theory (DFT) exploiting symmetry to the largest possible extent. The electrostatic two-electron integrals, as well as term energies, are expressed in function of only three non-redundant single determinants (NRSDs), each of them being obtained from density functional calculations. The influence of correlation effects described with a gradient-corrected functional (GGA) is examined and discussed. Comparison with experimental data shows the reliability of this symmetry-based density functional approach.