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J Comput Chem. 2013 Jun 15;34(16):1393-7. doi: 10.1002/jcc.23273. Epub 2013 Mar 18.

Multireference calculations for ring inversion and double bond shifting in cyclooctatetraene.

Author information

  • 1Freie Universität Berlin, Institut für Chemie und Biochemie, Takustr. 3, 14195 Berlin, Germany. axel.schild@fu-berlin.de

Abstract

We present multireference calculations for the characterization of ring inversion and double bond shifting in cyclooctatetraene. The results show that it is necessary to treat the dynamical correlation very accurately to obtain correct values for the barrier heights. This can be done, for example, with multireference configuration interaction or with perturbation theory of third order. However, detailed analysis also shows that already a complete active space self-consistent field treatment describes the processes surprisingly well. Thus, this method could be used as a computationally cheap method, for example, for dynamics simulations.

Copyright © 2013 Wiley Periodicals, Inc.

PMID:
23508351
[PubMed - indexed for MEDLINE]
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