A natural orbital diagnostic for multiconfigurational character in correlated wave functions

Authors
Gordon, MS Schmidt, MW Chaban, GM Glaesemann, KR Stevens, WJ Gonzalez, C
Citation
Ms. Gordon et al., A natural orbital diagnostic for multiconfigurational character in correlated wave functions, J CHEM PHYS, 110(9), 1999, pp. 4199-4207
Citations number
46
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
110
Issue
9
Year of publication
1999
Pages
4199 - 4207
Database
ISI
SICI code
0021-9606(19990301)110:9<4199:ANODFM>2.0.ZU;2-8
Abstract
The natural orbitals and their corresponding occupation numbers are constru cted for several interesting problems to demonstrate that the existence of negative natural orbital occupation numbers for single reference correlatio n methods provides a simple diagnostic for the need for a multiconfiguratio nal description of the wave function. (C) 1999 American Institute of Physic s. [S0021-9606(99)30209-9].