Abstract

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.

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