STRING-TRUNCATED CONFIGURATION-INTERACTION CALCULATIONS

Citation
Gl. Bendazzoli et S. Evangelisti, STRING-TRUNCATED CONFIGURATION-INTERACTION CALCULATIONS, Gazzetta chimica italiana, 126(9), 1996, pp. 619-623
Citations number
27
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Chemistry
Journal title
ISSN journal
0016-5603
Volume
126
Issue
9
Year of publication
1996
Pages
619 - 623
Database
ISI
SICI code
0016-5603(1996)126:9<619:SCC>2.0.ZU;2-T
Abstract
We study the properties of a limited CI scheme where truncation is per formed on strings instead of determinants. This scheme is very easily implemented in a direct way and provides good approximations of the Fu ll CI energies at the expenses of some spin contamination. A way to es timate the latter is proposed. A property related to the spin reversal symmetry is proved in the Appendix.