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Axel Schild and Beate Paulus Multireference calculations for ring inversion and double bond shifting in cyclooctatetraene Journal of Computational Chemistry 34

Version of Record online: 18 MAR 2013 | DOI: 10.1002/jcc.23273

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In its electronic ground state, ring inversion and double bond shifting occur in cyclooctatetraene, as shown schematically in the picture. Multireference calculation methods are used to determine the relevant structures of the ground state potential energy surface for these processes. The level at which dynamical and static electron correlations have to be treated to allow faithful numerical results is also investigated.

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