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 (AH|FC) 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.
Cite
@article{arxiv.1606.06145,
title = {Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding},
author = {Robert Rüger and Thomas Niehaus and Erik van Lenthe and Thomas Heine and Lucas Visscher},
journal= {arXiv preprint arXiv:1606.06145},
year = {2016}
}
Comments
14 pages, 19 figures