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

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

2008-08-08

arxiv.org/abs/0808.1190v1

Physics

Chemical Physics

schulte.tar: tex-file and 7 figures (eps)

Scientific paper

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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