SYMMETRICAL GROUP-APPROACH TO RELATIVISTIC CI .2. REDUCTION OF MATRICES IN THE SPIN SPACE

Authors
FLOCKE N BARYSZ M KARWOWSKI J DIERCKSEN GHF
Citation
N. Flocke et al., SYMMETRICAL GROUP-APPROACH TO RELATIVISTIC CI .2. REDUCTION OF MATRICES IN THE SPIN SPACE, International journal of quantum chemistry, 61(1), 1997, pp. 11-20
Citations number
29
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
61
Issue
1
Year of publication
1997
Pages
11 - 20
Database
ISI
SICI code
0020-7608(1997)61:1<11:SGTRC.>2.0.ZU;2-A
Abstract
An algorithm for the evaluation of matrix representations of products of permutation operators and of one- and two-electron spin-dependent o perators in a spin-adapted basis of the N-electron spin space is prese nted. In particular, the case of the basis functions in which p' elect rons are described by products of singlet-coupled pairs is considered in detail. The N-electron spin integrals are, in this case, reduced ex plicitly to the (N - p')electron ones. (C) 1997 John Wiley & Sons, Inc .