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Development and Application of a Complete Active Space Spin-Orbit Configuration Interaction Program Designed for Single Molecule Magnets |
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| Authors: | Dr. Tilmann Bodenstein Andreas Heimermann Prof. Karin Fink Prof. Christoph van Wüllen |
| Affiliation: | 1. Hylleraas Centre for Quantum Molecular Sciences, Dpt. of Chemistry, University of Oslo, P.O. Box 1033 Blindern, 0315 Oslo, Norway;2. Fachbereich Chemie and Forschungszentrum OPTIMAS, Technische Universität Kaiserslautern, Erwin-Schrödinger-Straße, 67663 Kaiserslautern, Germany;3. Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Postfach 3630, 76021 Karlsruhe, Germany |
| Abstract: | |
| Keywords: | ab initio methods magnetic properties spin-orbit coupling transition metal complexes molecole magnets |