Restricted Open-Shell Kohn-Sham Theory IV: Expressions for N Unpaired Electrons
Chemical Physics
2008-08-11 v1
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.
Keywords
Cite
@article{arxiv.0808.1190,
title = {Restricted Open-Shell Kohn-Sham Theory IV: Expressions for N Unpaired Electrons},
author = {Marius Schulte and Irmgard Frank},
journal= {arXiv preprint arXiv:0808.1190},
year = {2008}
}
Comments
schulte.tar: tex-file and 7 figures (eps)