Ab initio relativistic effective potentials with spin‐orbit operators. VI. Fr through Pu

Abstract

Abstract Ab initio averaged relativistic effective core potentials ( AREP ), spin‐orbit ( SO ) operators, and valence basis sets are reported for the elements Fr through Pu in the form of expansions in Gaussian‐type functions. Gaussian basis sets with expansion coefficients for the low‐energy states of each atom are given. Atomic orbital energies calculated under the j – j coupling scheme within the self‐consistent field approximation and employing the AREP 'S in their unaveraged form ( REP 'S) agree to within 10% of orbital energies due to numerical all‐electron Dirac–Fock calculations. The accuracy of the AREP 'S and so operators is also shown to be good through comparisons of calculated so splitting energies with all‐electron Dirac–Fock results.