On the universal instability of the open-shell restricted hartree-fock method

M. M. Mestechkin; G. T. Klimko; G. E. Whyman

doi:10.1016/0009-2614(85)85187-3

On the universal instability of the open-shell restricted hartree-fock method

M. M. Mestechkin
, G. T. Klimko
, G. E. Whyman

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The open-shell restricted Hartee-Fock (RHF) method is shown to be unstable with respect to spin-flipping variations for arbitrary spin s ≠ 0. Introducing the spin-purity restriction on the wavefunction variation removes this universal instability.

Original language	English
Pages (from-to)	531-534
Number of pages	4
Journal	Chemical Physics Letters
Volume	115
Issue number	6
DOIs	https://doi.org/10.1016/0009-2614(85)85187-3
State	Published - 19 Apr 1985
Externally published	Yes

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title = "On the universal instability of the open-shell restricted hartree-fock method",

abstract = "The open-shell restricted Hartee-Fock (RHF) method is shown to be unstable with respect to spin-flipping variations for arbitrary spin s ≠ 0. Introducing the spin-purity restriction on the wavefunction variation removes this universal instability.",

author = "Mestechkin, \{M. M.\} and Klimko, \{G. T.\} and Whyman, \{G. E.\}",

year = "1985",

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AU - Klimko, G. T.

AU - Whyman, G. E.

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Y1 - 1985/4/19

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AB - The open-shell restricted Hartee-Fock (RHF) method is shown to be unstable with respect to spin-flipping variations for arbitrary spin s ≠ 0. Introducing the spin-purity restriction on the wavefunction variation removes this universal instability.

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On the universal instability of the open-shell restricted hartree-fock method

Abstract

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