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.

Comments

The following article appeared in Journal of Chemical Physics 110 (1999): 4199, and may be found at doi:10.1063/1.478301.

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

Included in

Chemistry Commons

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