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A refined version of the ‘‘shape consistent’’ effective potential procedure of Christiansen, Lee, and Pitzer was used to compute averaged relativistic effective potentials (AREP) and spin-orbit operators for the atoms K through Kr. Particular attention was given to the partitioning of the core and valence space, and where appropriate more than one set of potentials is provided. These are tabulated in analytic form. Gaussian basis sets with expansion coefficients for the lowest energy state of each atom are given. The reliability of the transition metal AREPs was determined by comparing computed atomic excitation energies with accurate all-electron relativistic values. In all cases the maximum error was found to be less than 0.1 eV. The reliability of the spin-orbit operators was also considered.
Hurley et al. (Sun,) studied this question.