A Natural Orbital Diagnostic for Multiconfigurational Character in Correlated Wave Functions

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1999_Gordon_NaturalOrbital.pdf (475.85 KB)
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1999-03-01
Authors
Schmidt, Michael
Chaban, Galina
Glaesemann, Kurt
Stevens, Walter
Gonzalez, Carlos
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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.
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Ames Laboratory
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article
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The following article appeared in Journal of Chemical Physics 110 (1999): 4199, and may be found at doi:10.1063/1.478301.
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Chemistry
Keywords
Wave functions, Correlation functions, Physics demonstrations
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https://dr.lib.iastate.edu/handle/20.500.12876/14794
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http://doi.org/10.1063/1.478301
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