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

López, Xavier; Sánchez-Mansilla, Aitor; Sousa, Carmen; Straatsma, Tjerk P.; Broer, Ria; de Graaf, Coen

doi:10.1021/acs.jpca.3c05998

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

Journal Article · 11 December 2023 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI: https://doi.org/10.1021/acs.jpca.3c05998 · OSTI ID:2281132

^[1];

^[2]; Straatsma, Tjerk P. ^[3];

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^[5]

Universitat Rovira i Virgili, Tarragona (Spain)
Universitat de Barcelona (Spain)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences (NCCS); University of Alabama, Tuscaloosa, AL (United States)
University of Groningen (Netherlands)
Universitat Rovira i Virgili, Tarragona (Spain); ICREA, Barcelona (Spain)

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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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2281132

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 50 Vol. 127; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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

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