Campus Units
Chemistry, Ames Laboratory
Document Type
Article
Publication Version
Published Version
Publication Date
3-1999
Journal or Book Title
Journal of Chemical Physics
Volume
110
Issue
9
First Page
4199
Last Page
4207
DOI
10.1063/1.478301
Abstract
The natural orbitals and their corresponding occupation numbers are constructed for several interesting problems to demonstrate that the existence of negative natural orbital occupation numbers for single reference correlation methods provides a simple diagnostic for the need for a multiconfigurational description of the wave function.
Rights
Works produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted.
Language
en
File Format
application/pdf
Recommended Citation
Gordon, Mark S.; Schmidt, Michael; Chaban, Galina; Glaesemann, Kurt Raymond; Stevens, Walter J.; and Gonzalez, Carlos, "A Natural Orbital Diagnostic for Multiconfigurational Character in Correlated Wave Functions" (1999). Chemistry Publications. 345.
https://lib.dr.iastate.edu/chem_pubs/345
Comments
The following article appeared in Journal of Chemical Physics 110 (1999): 4199, and may be found at doi:10.1063/1.478301.