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A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu

✍ Scribed by A.W. Ehlers; M. Böhme; S. Dapprich; A. Gobbi; A. Höllwarth; V. Jonas; K.F. Köhler; R. Stegmann; A. Veldkamp; G. Frenking

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
273 KB
Volume
208
Category
Article
ISSN
0009-2614

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A set of d-polarization functions for ps
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. Höllwarth; M. Böhme; S Dapprich; A.W. Ehlers; A. Gobbi; V. Jonas; K.F. Köhler 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 251 KB

A set of five-component d-type polarization functions has been optimized for the main group elements Al-Bi at the energetically lowest lying s2p" 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 s