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Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

Abstract : We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nuclear wavefunction. The theory of vibrationally resolved UV/Vis spectroscopy is first summarized from the viewpoint of TD-DFTB. The method is benchmarked against time-dependent density functional theory (TD-DFT) calculations for strongly dipole allowed excitations in various aromatic and polar molecules. Using the recent 3ob:freq parameter set of Elstner’s group, very good agreement with TD-DFT calculations using local functionals was achieved.
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Submitted on : Thursday, February 4, 2021 - 1:50:10 PM
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R. Ruger, Thomas Niehaus, Lenthe E. Van, T. Heine, L. Visscher. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding. Journal of Chemical Physics, American Institute of Physics, 2016, 145, pp.184102. ⟨10.1063/1.4966918⟩. ⟨hal-02290217⟩

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