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

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

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 251 KB
• Volume: 208
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)89068-s

✦ Synopsis

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 suggested for the elements Zn, Cd and Hg.