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 December 5, 2024)
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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, ,
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
Pub Type
Journals
Keywords
density matrix, multiconfiguration wavefunction, natural orbitals, occupation numbers
Citation
Issues
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Created February 28, 1999, Updated October 12, 2021