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      Resolving the notorious case of conical intersections for coupled cluster dynamics

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          Abstract

          The motion of electrons and nuclei in photochemical events often involve conical intersections, degeneracies between electronic states. They serve as funnels for nuclear relaxation - on the femtosecond scale - in processes where the electrons and nuclei couple nonadiabatically. Accurate ab initio quantum chemical models are essential for interpreting experimental measurements of such phenomena. In this paper we resolve a long-standing problem in coupled cluster theory, presenting the first formulation of the theory that correctly describes conical intersections between excited electronic states of the same symmetry. This new development demonstrates that the highly accurate coupled cluster theory can be applied to describe dynamics on excited electronic states involving conical intersections.

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          Author and article information

          Journal
          03 August 2017
          Article
          1708.01269
          82c66a48-f723-43f6-807b-e770c89564b7

          http://arxiv.org/licenses/nonexclusive-distrib/1.0/

          History
          Custom metadata
          8 pages and 3 figures and supporting information
          physics.chem-ph

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