Restricted open-shell Kohn-Sham theory

N unpaired electrons

authored by

Marius Schulte, Irmgard Frank

Abstract

We present an energy expression for restricted open-shell Kohn-Sham theory for N 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. The approach was implemented in the CPMD code and tested for iron complexes.

Organisation(s)

Research Group Frank

External Organisation(s)

Ludwig-Maximilians-Universität München (LMU)

Type

Article

Journal

Chemical Physics

Volume

373

Pages

283-288

No. of pages

6

ISSN

0301-0104

Publication date

03.08.2010

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

General Physics and Astronomy, Physical and Theoretical Chemistry

Electronic version(s)

https://doi.org/10.1016/j.chemphys.2010.05.031 (Access: Closed)