Properties and Uses of Natural Orbitals

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

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

    ©1972 American Physical Society

    Authors & Affiliations

    ERNEST R. DAVIDSON

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

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    Issue

    Vol. 44, Iss. 3 — July - September 1972

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