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

Marius Schulte; Irmgard Frank

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arXiv · 0808.1190

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

Marius Schulte·Irmgard Frank

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Abstract

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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Marius Schulte, Irmgard Frank. 2008-08-08. Restricted Open-Shell Kohn-Sham Theory IV: Expressions for N Unpaired Electrons. https://arxiv.org/abs/0808.1190

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