ON THE INVARIANCE OF THE CONFIGURATION-INTERACTION ENERGY WITH RESPECT TO ORBITAL ROTATIONS

Authors
BAUSCHLICHER CW PARTRIDGE H
Citation
Cw. Bauschlicher et H. Partridge, ON THE INVARIANCE OF THE CONFIGURATION-INTERACTION ENERGY WITH RESPECT TO ORBITAL ROTATIONS, Theoretica Chimica Acta, 85(4), 1993, pp. 255-259
Citations number
7
Categorie Soggetti
Chemistry Physical
Journal title
Theoretica Chimica Acta → ACNP
ISSN journal
00405744
Volume
85
Issue
4
Year of publication
1993
Pages
255 - 259
Database
ISI
SICI code
0040-5744(1993)85:4<255:OTIOTC>2.0.ZU;2-Q
Abstract
The invariance of the configuration interaction (CI) energy with respe ct to orbital rotation is considered. The inclusion of all spin coupli ngs versus only those from the first-order interacting space is consid ered. A definition for the analog of a second-order CI calculation whe n inactive electrons are present is proposed.