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AFRICAN RESEARCH NEXUS

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chemistry

A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu

Chemical Physics Letters, Volume 208, No. 1-2, Year 1993

A 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. © 1993.
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