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Energy-adjusted pseudopotentials for the rare earth elements

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Abstract

Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials and optimized (7s6p5d)/[5s4p3d]-GTO valence basis sets for use in molecular calculations for fixed f-subconfigurations of the rare earth elements, La through Lu, have been generated. Atomic excitation and ionization energies from numerical HF, as well as SCF pseudopotential calculations using the derived basis sets, differ by less than 0.1 eV from numerical HF all-electron results. Corresponding values obtained from CI(SD), CEPA-1, as well as density functional calculations using the quasirelativistic pseudopotentials, are in reasonable agreement with experimental data.

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Authors and Affiliations

  1. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-7000, Stuttgart 80, Germany

    M. Dolg, H. Stoll, A. Savin & H. Preuss

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  1. M. Dolg
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  2. H. Stoll
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  3. A. Savin
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  4. H. Preuss
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Dolg, M., Stoll, H., Savin, A. et al. Energy-adjusted pseudopotentials for the rare earth elements. Theoret. Chim. Acta 75, 173–194 (1989). https://doi.org/10.1007/BF00528565

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