KIT | KIT-Bibliothek | Impressum | Datenschutz

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
Originalveröffentlichung
DOI: 10.1039/d3cp90110f
Scopus
Zitationen: 1
Web of Science
Zitationen: 1
Dimensions
Zitationen: 1
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Physikalische Chemie (IPC)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 23.08.2023
Sprache Englisch
Identifikator ISSN: 1463-9076, 1463-9084
KITopen-ID: 1000160156
Erschienen in Physical Chemistry Chemical Physics
Verlag Royal Society of Chemistry (RSC)
Band 25
Heft 33
Seiten 22535–22537
Vorab online veröffentlicht am 06.06.2023
Nachgewiesen in Web of Science
Dimensions
Scopus
KIT – Die Forschungsuniversität in der Helmholtz-Gemeinschaft
KITopen Landing Page