Relativistic well-tempered Gaussian basis sets for helium through mercury

Abstract

Exponent parameters of the nonrelativistically optimized well-tempered Gaussian basis sets of Huzinaga and Klobukowski have been employed for Dirac–Fock–Roothaan calculations without their reoptimization. For light atoms He (atomic number Z=2)–Rh (Z=45), the number of exponent parameters used has been the same as the nonrelativistic basis sets and for heavier atoms Pd (Z=46)–Hg(Z=80), two 2p (and three 3d) Gaussian basis functions have been augmented. The scheme of kinetic energy balance and the uniformly charged sphere model of atomic nuclei have been adopted. The qualities of the calculated basis sets are close to the Dirac–Fock limit.