## How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?

- Yuri A Aoto, Ana Paula de Lima Batista, Andreas Köhn, Antonio G S de Oliveira-Filho
- Journal of chemical theory and computation
- 2017

@inproceedings{Gordon1999ANO, title={A Natural Orbital Diagnostic for Multiconfigurational Character in Correlated Wave Functions}, author={Mark S. Gordon and Michael W. Schmidt and Galina M. Chaban and Kurt R. Glaesemann and Walter J. Stevens and Carlos Enrique Gonzalez}, year={1999} }

- Published 1999

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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