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Application of the dressed time-dependent density functional theory for the excited states of linear polyenes

Authors

  • Grzegorz Mazur,

    Corresponding author
    1. Department of Computational Methods in Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków, Poland
    • Department of Computational Methods in Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków, Poland
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  • Radosław Włodarczyk

    1. Department of Computational Methods in Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków, Poland
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Abstract

Dressed Time-Dependent Density Functional Theory (Maitra et al., J Chem Phys 2004, 120, 5932) is applied to selected linear polyenes. Limits of validity of the approximation are briefly discussed. The implementation strategy is described. Results for the 21Bu and 21Ag states of selected linear polyenes are presented and compared with accessible experimental and theoretical results. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009

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