Relativistic Gaussian basis sets for molecular calculations: H–Xe

Abstract

Relativistic Gaussian basis sets suitable for molecular calculations are presented for the 54 atoms H through Xe. The basis sizes are rather compact and the same as the corresponding nonrelativistic basis sets reported by Koga et al. The exponent parameters of the Gaussian basis functions have been fully optimized separately for the l− and l+ symmetry species. The maximum truncation error in the total energies is 2.9 mhartree, and the virial deviation from −1 is less than 2.1×10−7. Test calculations are carried out on the Cu2 molecule.