Restricted Open-Shell Kohn-Sham Theory IV: Expressions for N Unpaired Electrons

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We present an energy expression for restricted open-shell Kohn-Sham theory for N unpaired electrons and single-electron operators for all multiplets formed from up to five unpaired electrons. It is shown that it is possible to derive an explicit energy expression for all low-spin multiplets of systems that exhibit neither radial nor cylindrical symmetry.
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Chemical Physics

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http://salesiana.dossiersoluciones.com/handle/123456789/166708

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/0808.1190
 http://arxiv.org/abs/0808.1190

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arXiv