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

Authors
HOLLWARTH A BOHME M DAPPRICH S EHLERS AW GOBBI A JONAS V KOHLER KF STEGMANN R VELDKAMP A FRENKING G
Citation
A. Hollwarth et al., 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, Chemical physics letters, 208(3-4), 1993, pp. 237-240
Citations number
8
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
208
Issue
3-4
Year of publication
1993
Pages
237 - 240
Database
ISI
SICI code
0009-2614(1993)208:3-4<237:ASODFF>2.0.ZU;2-U
Abstract
A set of five-component d-type Polarization functions has been optimiz ed for the main group elements Al-Bi at the energetically lowest lying s2p(n) electronic states for use with the effective core potentials o f Hay and Wadt at the CISD level of theory. Also a set of f-type polar ization functions is suggested for the elements Zn, Cd and Hg.