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Quasidiabatic states described by coupled-cluster theory

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 17, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.3127246

Keywords

coupled cluster calculations; free radicals; Jahn-Teller effect; wave functions

Funding

  1. U.S. National Science Foundation
  2. U.S. Department of Energy
  3. Robert A. Welch Foundation
  4. Deutsche Forschungsgemeinschaft
  5. Fonds der Chemischen Industrie

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In an attempt to expand the utility of the model Hamiltonian technique developed by Koppel, Domcke, and Cederbaum (KDC) [Adv. Chem. Phys. 57, 59 (1984)], an ansatz for quasidiabatic wave functions is introduced in the framework of equation-of-motion coupled-cluster (EOM-CC) theory. Based on the ansatz, the theory for the analytic first derivative of the off-diagonal element of the quasidiabatic potential matrix is developed by extending the theory for the analytic gradient of the EOM-CC energy. This analytic derivative is implemented for EOM-CCSD (singles and doubles approximation) calculations of radicals subject to pseudo-Jahn-Teller and Jahn-Teller interactions. Its applicability in construction of the KDC quasidiabatic model potential is discussed.

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