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Financial support was provided by the Ministry of Science and Innovation of the Spanish administration through the projects PID2021-126076NB-I00, PID2020-113187GB-I00, and Maria de Maetzu CEX2021-001202-M and by the Generalitat de Catalunya through the projects 2021SGR00079 and 2021SGR00110. This work used resources of the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy (DOE) under Contract DE-AC05-00OR22725 through the Director's Discretionary Program and INCITE Project CHM154. This article was authored in part by UT-Battelle, LLC, under Contract DE-AC05-00OR22725 with DOE. By accepting this article for publication, the publisher acknowledges that the U.S. Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this article or allow others to do so for U.S. Government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).

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Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes

Publicated to:Journal Of Physical Chemistry a. 127 (50): 10717-10731 - 2023-12-12 127(50), DOI: 10.1021/acs.jpca.3c05998

Authors: Lopez, Xavier; Sanchez-Mansilla, Aitor; Sousa, Carmen; Straatsma, Tjerk P; Broer, Ria; de Graaf, Coen

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Abstract

Electronic couplings in intermolecular electron and energy transfer processes calculated by six different existing computational techniques are compared to nonorthogonal configuration interaction for fragments (NOCI-F) results. The paper addresses the calculation of the electronic coupling in diketopyrrolopyrol, tetracene, 5,5'-difluoroindigo, and benzene-Cl for hole and electron transport, as well as the local exciton and singlet fission coupling. NOCI-F provides a rigorous computational scheme to calculate these couplings, but its computational cost is rather elevated. The here-considered ab initio Frenkel-Davydov (AIFD), Dimer projection (DIPRO), transition dipole moment coupling, Michl-Smith, effective Hamiltonian, and Mulliken-Hush approaches are computationally less demanding, and the comparison with the NOCI-F results shows that the NOCI-F results in the couplings for hole and electron transport are rather accurately predicted by the more approximate schemes but that the NOCI-F exciton transfer and singlet fission couplings are more difficult to reproduce.

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