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A Natural Orbital Diagnostic for Multiconfigurational Character in Correlated Wavefunctions

Published

Author(s)

M S. Gordon, M W. Schmidt, G M. Chaban, W J. Stevens, Carlos A. Gonzalez

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 multi-configurational description of the wavefunction.
Citation
Journal of Chemical Physics
Volume
110
Issue
No. 9

Keywords

density matrix, multiconfiguration wavefunction, natural orbitals, occupation numbers

Citation

Gordon, M. , Schmidt, M. , Chaban, G. , Stevens, W. and Gonzalez, C. (1999), A Natural Orbital Diagnostic for Multiconfigurational Character in Correlated Wavefunctions, Journal of Chemical Physics (Accessed July 22, 2024)

Issues

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Created February 28, 1999, Updated October 12, 2021