A Natural Orbital Diagnostic for Multiconfigurational Character in Correlated Wave Functions
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1999-03-01
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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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The following article appeared in Journal of Chemical Physics 110 (1999): 4199, and may be found at doi:10.1063/1.478301.