| Abstract: | A relativistic direct perturbation theory approach has been implemented at the multiconfiguration Hartree–Fock level into the numerical program package LUCAS. The method has been applied to the closed-shell Be, Zn, Cd, and Hg atoms and to the rare gases Ne to Rn. The scalar relativistic valence-correlation correction to the rare gases is found to be very small, while for Zn, Cd, and Hg the first-order relativistic corrections to the valence-correlation energy are calculated to be −4.6, −6.3, and −17.4 mH, respectively. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 151–158, 1997 |
