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Journal Article

An excited state coupled-cluster study on indigo dyes


Lechner,  Marvin H.
Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society;


Neese,  Frank
Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Lechner, M. H., Neese, F., & Izsák, R. (2021). An excited state coupled-cluster study on indigo dyes. Molecular Physics, e1965235. doi:10.1080/00268976.2021.1965235.

Cite as: http://hdl.handle.net/21.11116/0000-0009-6713-E
In the present study, the domain-based pair natural orbital implementation of the similarity-transformed equation of motion method is employed to reproduce the vibrationally resolved absorption spectra of indigo dyes. After an initial investigation of multireference, basis set and implicit solvent effects, our calculated 0–0 transition energies are compared to a benchmark set of experimental absorption band maxima. It is established that the agreement between our method and experimental results is well below the desired 0.1 eV threshold in virtually all cases and that the shift in excitation energies upon chemical substitution is also well reproduced. Finally, the entire spectra of some of the main components of the Tyrian purple dye mixture are reproduced and it is found that our computed spectra match the experimental ones without an empirical shift.