A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu
1993; Elsevier BV; Volume: 208; Issue: 1-2 Linguagem: Inglês
10.1016/0009-2614(93)80086-5
ISSN1873-4448
AutoresAndreas W. Ehlers, Marlis Böhme, Stefan Dapprich, Alberto Gobbi, A. Höllwarth, Volker Jonas, Klaus Köhler, Ralf Stegmann, Achim Veldkamp, Gernot Frenking,
Tópico(s)Rare-earth and actinide compounds
ResumoA Set of seven-component f-type polarization functions has been optimized for use with the pseudo-potentials of Hay and Wadt at the CISD level of theory for the transition metals ScCu, YAg, LaAu in the energetically lowest-lying s1 dn electronic state.
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