MULTIREFERENCE AVERAGED QUADRATIC COUPLED-CLUSTER METHOD - A SIZE-EXTENSIVE MODIFICATION OF MULTIREFERENCE CI

Citation
Pg. Szalay et Rj. Bartlett, MULTIREFERENCE AVERAGED QUADRATIC COUPLED-CLUSTER METHOD - A SIZE-EXTENSIVE MODIFICATION OF MULTIREFERENCE CI, Chemical physics letters, 214(5), 1993, pp. 481-488
Citations number
46
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
214
Issue
5
Year of publication
1993
Pages
481 - 488
Database
ISI
SICI code
0009-2614(1993)214:5<481:MAQCM->2.0.ZU;2-T
Abstract
An extension of the earlier multi-reference linearized coupled-cluster method to include quadratic EPV terms in an averaged way is presented , The resulting functional is conceptually similar to the averaged cou pled pair functional but it offers superior performance particularly w ith small reference spaces. This is demonstrated on the ozone molecule using a two electron-two orbital GVB-type reference function.