Relativistic Gaussian basis sets for radon through plutonium

Abstract

Relativistic Gaussian basis sets of neutral atoms Rn-Pu and ions Th+4, U+3 and Pu+3 in the configurations of average energies are presented. The exponent parameters of the basis sets are determined by least-squares fitting to the numerical Dirac-Fock wave functions. The total energies obtained are within 0.155 a.u. of the Dirac-Fock limits and the qualities of the basis sets are between double-zeta and triple-zeta in the valence parts. Using the exponent parameters the Breit interaction energies have been calculated by perturbation theory and the self-consistent field treatment.