SIZE-CONSISTENT SELF-CONSISTENT CONFIGURATION-INTERACTION FROM A COMPLETE ACTIVE SPACE - EXCITED-STATES

Citation
N. Benamor et al., SIZE-CONSISTENT SELF-CONSISTENT CONFIGURATION-INTERACTION FROM A COMPLETE ACTIVE SPACE - EXCITED-STATES, The Journal of chemical physics, 109(19), 1998, pp. 8275-8282
Citations number
39
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
109
Issue
19
Year of publication
1998
Pages
8275 - 8282
Database
ISI
SICI code
0021-9606(1998)109:19<8275:SSCFAC>2.0.ZU;2-V
Abstract
The self-consistent size consistent on a complete active space singly and doubly configuration interaction (SC)(2)CAS-SDCI method is applied to excited states. The (SC)(2) correction is performed on a closed sh ell state, and the excited states are obtained by diagonalization of t he dressed matrix. A theoretical justification of the transferability of the improvement concerning the dressing state to all roots of the m atrix is presented. The method is tested by three tests on the spectru m of small molecules. (C) 1998 American Institute of Physics. [S0021-9 606(98)30843-0].