GENERALIZED RELATIVISTIC EFFECTIVE CORE POTENTIAL - GAUSSIAN EXPANSIONS OF POTENTIALS AND PSEUDOSPINORS FOR ATOMS HG THROUGH RN

The Gaussian expansions of the generalized relativistic effective core potential (GRECP) components are reported for elements Hg through Rn. The accuracy of the analytical GRECPs is estimated by calculations of atomic transition energies with the numerical one-configurational wav e functions in comparison with Dirac-Fock calculations. The results of the corresponding calculations with the RECPs of other groups are als o given. An ''averaged error'' in the reproduction of the transition e nergies without the change of the occupation number of the 5d-shell is an order of magnitude smaller than that for the RECPs of other groups . As is demonstrated for the transitions with the change of the occupa tion number of the 5d-shell in mercury, the largest absolute error of the GRECP is only 1.5-2 times smaller than that of the energy-adjusted pseudopotential (PP) or the RECP of Ross et al. with the same space o f explicitly treated electrons. However, the dispersion of these error s is 19.10(-4) au for the energy-adjusted PP, 35.10(-4) an for the REC P of Ross et al. and only 4.10(-4) au for the GRECP. One-configuration al spin-averaged calculations of the molecular properties for HgH and HgH+ are carried out and compared with the corresponding results of Ha ussermann et al. (C) 1997 John Wiley & Sons, Inc.