Properties and Uses of Natural Orbitals

1 July 1972

journal article
research article
Published by American Physical Society (APS) in Reviews of Modern Physics

Vol. 44 (3) , 451-464
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.

Keywords

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