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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