Relativistic well-tempered Gaussian basis sets for helium through mercury. Breit interaction included

Abstract

A systematic calculation of new relativistic Gaussian basis sets is reported. The new basis sets are similar to the previously reported ones [J. Chem. Phys. 91, 4193 (1989)], but, in the calculation, the Breit interaction has been explicitly included besides the Dirac–Coulomb Hamiltonian. They have been adopted for the calculation of the self-consistent field effect on the Breit interaction energies and are expected to be useful for the studies on higher-order effects such as the electron correlations and other quantum electrodynamical effects.