Chemistry, Ames Laboratory
Journal or Book Title
Journal of Chemical Physics
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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Gordon, Mark S.; Schmidt, Michael; Chaban, Galina; Glaesemann, Kurt Raymond; Stevens, Walter J.; and Gonzalez, Carlos, "A Natural Orbital Diagnostic for Multiconfigurational Character in Correlated Wave Functions" (1999). Chemistry Publications. 345.