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Global double hybrids do not work for charge transfer: A comment on “Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states”
Author(s) -
CasanovaPáez Marcos,
Goerigk Lars
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26478
Subject(s) - charge (physics) , excited state , density functional theory , physics , range (aeronautics) , transfer (computing) , benchmark (surveying) , statistical physics , field (mathematics) , quantum mechanics , computer science , mathematics , materials science , composite material , geography , geodesy , parallel computing , pure mathematics
We comment on the results published by Ottochian et al. in J. Comput Chem . 2020 , 41 , 1242. Therein, the authors claim that the second‐order, perturbative correlation correction applied to the time‐dependent version of the PBE‐QIDH global double‐hybrid functional approximation (DHDFA) enables the description of charge‐transfer (CT) excitations. Herein, we point out some inadvertent oversights related to what had already been previously known and achieved in the field of time‐dependent DHDFAs. Exemplified for the same four systems that Ottochian et al. have used to analyze intermolecular CT excitations, we show how a systematic and unacceptably large redshift in global DHDFAs is rectified when using the latest long‐range corrected DHDFAs published earlier in J. Chem. Theory Comput . 2019 , 15 , 4735.