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 journalArticlepeer-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 languageEnglish
Pages (from-to)531-534
Number of pages4
JournalChemical Physics Letters
Volume115
Issue number6
DOIs
StatePublished - 19 Apr 1985
Externally publishedYes

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