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Correction: Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes

Bold, Beatrix M. 1; Sokolov, Monja 1; Maity, Sayan; Wanko, Marius; Dohmen, Philipp M. 1; Kranz, Julian J. 1; Kleinekathöfer, Ulrich; Höfener, Sebastian 1; Elstner, Marcus 1,2
1 Institut für Physikalische Chemie (IPC), Karlsruher Institut für Technologie (KIT)
2 Institut für Biologische Grenzflächen (IBG), Karlsruher Institut für Technologie (KIT)

Abstract:

Correction for ‘Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes’ by Beatrix M. Bold et al., Phys. Chem. Chem. Phys., 2020, 22, 10500–10518, https://doi.org/10.1039/C9CP05753F.
The authors have recognised two errors in the data for the published version of this article. The first one concerns the reported QM/MM calculations on the Fenna–Matthews–Olson (FMO) complex, and the second error affects all Coulomb couplings presented.
In brief, the most important changes are: (i) the ZINDO site energies for the individual pigments are closer to each other and the ZINDO site energy fluctuations are smaller; (ii) the couplings are smaller and now in better agreement with reference data; and (iii) as a consequence, the exciton splitting is decreased. These errors do not change the conclusions of the study but only lead to small corrections of the reported results, as detailed below.


Verlagsausgabe §
DOI: 10.5445/IR/1000160156
Veröffentlicht am 04.07.2023
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Physikalische Chemie (IPC)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2023
Sprache Englisch
Identifikator ISSN: 1463-9076, 1463-9084
KITopen-ID: 1000160156
Erschienen in Physical Chemistry Chemical Physics
Verlag Royal Society of Chemistry (RSC)
Vorab online veröffentlicht am 06.06.2023
Nachgewiesen in Scopus
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