ENERGY-ADJUSTED PSEUDOPOTENTIALS FOR THE ACTINIDES
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Publisher:Ohio State University
Pseudopotential methods have proven to be very useful for quantum theoretical investigations of chemical systems containing heavy elements. While for reasonable choices of the core the results of pseudopotential calculations usually are in rather good agreement with all-electron treatments, the computational effort is considerably reduced due to a smaller number of basis functions needed for the treatment of the valence-electron system. Clearly, this advantage is only present when the innermost nodes are removed from the pseudoorbitals, as is done for most sets of pseudopotentials or effective core potentials published in the literature. Furthermore, when adjusting the pseudopotentials to spin-orbit averaged (quasi)relativistic atomic data, they provide a reliable tool for easily covering the major relativistic effects within formally nonrelativistic self-consistent field and subsequent configuration interaction calculations. Nonrelativistic and (quasi)relativistic energy-adjusted pseudopotentials (the latter augmented by spin-orbit operators) for the actinide elements Ac through Lr are presented. The reliability of these pseudopotentials is shown by a study of various actinide systems and new results concerning the actinide contraction are reported.
Author Institution: Stuttgart Pfaffenwaldring, 70569 Stuttgart, Germany.
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