The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules

O.V. Gritsenko; E.J. Baerends

doi:10.1063/1.1698561

The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules

O.V. Gritsenko, E.J. Baerends

Theoretical Chemistry

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Abstract

The construction of Kohn-Sham (KS) solution from ab initio spin densities is described for prototype doublet molecules such as NO

Original language	English
Pages (from-to)	8364-72
Journal	Journal of Chemical Physics
Volume	120
Issue number	18
DOIs	https://doi.org/10.1063/1.1698561
Publication status	Published - 2004

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abstract = "The construction of Kohn-Sham (KS) solution from ab initio spin densities is described for prototype doublet molecules such as NO",

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The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules

Abstract

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