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Properties and Uses of Natural Orbitals

ERNEST R. DAVIDSON

ERNEST R. DAVIDSON

  • Chemistry Department, University of Washington, Seattle, Washington 98105

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Rev. Mod. Phys. 44, 451 – Published 1 July, 1972

DOI: https://doi.org/10.1103/RevModPhys.44.451

Abstract

Natural orbitals are a particularly efficient choice of single-particle states for use in construction of electronic wave functions. This review discusses the general properties of the natural orbitals. Natural orbitals are compared to Hartree-Fock orbitals and relative merits are presented. Methods of determining and using natural orbitals in construction of electronic wave functions are presented.

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Rev. Mod. Phys. 44, 451– Published 1 July, 1972

    © 1972 American Physical Society

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