Do Optimally Tuned Range-Separated Hybrid Functionals Require a Reparametrization of the Dispersion Correction? It Depends

Friede, Marvin; Ehlert, Sebastian; Grimme, Stefan; Mewes, Jan‐Michael

doi:10.1021/acs.jctc.3c00717

Public

Do Optimally Tuned Range-Separated Hybrid Functionals Require a Reparametrization of the Dispersion Correction? It Depends

Published in Journal of Chemical Theory and Computation • Nov 13, 2023

Authors:

Marvin Friede

Sebastian Ehlert

Stefan Grimme

Abstract

For ground- and excited-state studies of large molecules, it is the state of the art to combine (time-dependent) DFT with dispersion-corrected range-separated hybrid functionals (RSHs), which ensures an asymptotically correct description of exchange effects and London dispersion. Specifically for st...

Subject

Dispersion (optics)

Range (aeronautics)

Context (archaeology)

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