Abstract
A development of the RECP method for the case of transition and rare earth elements is suggested. New terms with projectors on the occupation numbers ofd andf outermost shells respectively (which can be determined in SCF iterations) are added to the standard RECP operator and the corresponding “self-consistent” RECP terms are generated for atoms Cu, Ag and Au. Significant improvement is achieved in reproduction of atomic excitation energies as compared with the conventional shape-consistent RECP calculation.
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Titov, A.V., Mosyagin, N.S. Self-consistent relativistic effective core potentials for transition metal atoms: Cu, Ag, and Au. Struct Chem 6, 317–321 (1995). https://doi.org/10.1007/BF02293125
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DOI: https://doi.org/10.1007/BF02293125