Abstract
Nonrelativistic and quasirelativistic energy-adjusted ab initio pseudopotentials are presented for element 105 (hahnium, Ha) together with corresponding energy-optimized valence basis sets. The method of energy adjustment of pseudopotentials is extended to a two-component formalism and to multiconfiguration wave functions. The accuracy of the pseudopotential scheme is demonstrated by a comparison of atomic valence-only results to corresponding all-electron data. Atomic multiconfiguration self-consistent field and multireference configuration interaction calculations for M and M[sup +] (M = Nb, Ta, Ha) are compared with available experimental data. Corresponding molecular calculations, which included spin-orbit coupling, have been performed for the low-lying states of HaO and are compared to the results from corresponding calculations of the lighter homologs NbO and TaO. 41 refs., 1 fig., 8 tabs.
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