A set of d-polarization functions for pseudo-potential basis sets of the main group elements AlBi and f-type polarization functions for Zn, Cd, Hg

A set of five-component d-type polarization functions has been optimized for the main group elements AlBi at the energetically lowest lying s 2p n electronic states for use with the effective core potentials of Hay and Wadt at the CISD level of theory. Also a set of f-type polarization functions is...

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Published inChemical physics letters Vol. 208; no. 3; pp. 237 - 240
Main Authors Höllwarth, A., Böhme, M., Dapprich, S, Ehlers, A.W., Gobbi, A., Jonas, V., Köhler, K.F., Stegmann, R., Veldkamp, A., Frenking, G.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 01.06.1993
Elsevier Science
Subjects
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Basis set size
Alkaline earth metal Atoms
Noble gas Atoms
Alkali metal Atoms
Theoretical study
Effective potential
Aluminium Atoms
Total electron energy
Silicon Atoms
Zinc Atoms
Polarization function
Phosphorus Atoms
SD CI method
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Summary:A set of five-component d-type polarization functions has been optimized for the main group elements AlBi at the energetically lowest lying s 2p n electronic states for use with the effective core potentials of Hay and Wadt at the CISD level of theory. Also a set of f-type polarization functions is suggested for the elements Zn, Cd and Hg.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(93)89068-S