Symmetric group approach to relativistic CI. II. Reduction of matrices in the spin space

✍ Scribed by N. Flocke; M. Barysz; J. Karwowski; G. H. F. Diercksen

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 183 KB
• Volume: 61
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)61:1<11::aid-qua2>3.0.co;2-7

✦ Synopsis

An algorithm for the evaluation of matrix representations of products of permutation operators and of one-and two-electron spin-dependent operators in a spin-adapted basis of the N-electron spin space is presented. In particular, the case of the basis functions in which pЈ electrons are described by products of singlet-coupled pairs is considered in Ž . detail. The N-electron spin integrals are, in this case, reduced explicitly to the N y pЈ electron ones.