SINGLE-BODY METHODS IN 3D TRANSITION-METAL ATOMS

We report results of calculations on atoms in the 3d transition-metal series, comparing the results of the local-spin-density approximation, Hartree-Fock exchange plus local correlation, and a semiempirical form of screened exchange. All data reported are calculated without any approximation on the angular dependence of the total and orbital densities, and are calculated fully self-consistently with both scalar-relativistic and spin-orbit effects included. We have found that a semiempirical screened exchange version of the local-spin-density approximation led to a marked improvement in the interconfigurational and spin-flip energies due to the inclusion of screening effects, while ionization potentials show little improvement.