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  An excited state coupled-cluster study on indigo dyes

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.

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indigo_SI.pdf (Supplementary material), 242KB
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 Creators:
Lechner, Marvin H.1, Author              
Neese, Frank2, Author              
Izsák, Róbert3, Author              
Affiliations:
1Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541707              
2Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              
3Department of Chemistry and Biochemistry, Middlebury College, Middlebury, VT, USA, ou_persistent22              

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Free keywords: CCSD; DLPNO; STEOM; excited states; indigo dyes
 Abstract: 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.

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Language(s): eng - English
 Dates: 2021-06-092021-07-292021-08-17
 Publication Status: Published online
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1080/00268976.2021.1965235
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Title: Molecular Physics
  Abbreviation : Mol. Phys.
Source Genre: Journal
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Publ. Info: London : Taylor & Francis
Pages: - Volume / Issue: - Sequence Number: e1965235 Start / End Page: - Identifier: ISSN: 0026-8976
CoNE: https://pure.mpg.de/cone/journals/resource/954925264211