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The question of the completeness of the natural orbitals with nonzero occupation numbers for atoms and molecules

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Summary

The completeness of the natural orbitals with nonzero occupation numbers is examined for several model Hamiltonians and for the helium atom. It is demonstrated that whether the occupied natural orbitals form complete sets depends on the nature of the electron-electron interaction in the model Hamiltonian. Discrepancies in the extant proofs of the exactness and inexactness of the extended Koopmans' theorem are resolved.

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Authors and Affiliations

  1. Department of Chemistry, East Carolina University, 27858-4353, Greenville, NC, USA

    Robert C. Morrison

  2. Department of Chemistry, University of North Carolina at Chapel Hill, 27599-3290, Chapel Hill, NC, USA

    Zhongxiang Zhou & Robert G. Parr

Authors
  1. Robert C. Morrison
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  2. Zhongxiang Zhou
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  3. Robert G. Parr
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Morrison, R.C., Zhou, Z. & Parr, R.G. The question of the completeness of the natural orbitals with nonzero occupation numbers for atoms and molecules. Theoret. Chim. Acta 86, 3–11 (1993). https://doi.org/10.1007/BF01113512

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  • DOI: https://doi.org/10.1007/BF01113512

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