Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

We investigate the performance of a set of recently introduced range‐separated double‐hybrid functionals, namely ωB2‐PLYP, ωB2GP‐PLYP, RSX‐0DH, and RSX‐QIDH models for hard‐to‐calculate excitation energies. We compare with the parent (B2‐PLYP, B2GP‐PLYP, PBE0‐DH, and PBE‐QIDH) and other (DSD‐PBEP86)...

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Veröffentlicht in:Journal of computational chemistry 2021-05, Vol.42 (14), p.970-981
Hauptverfasser: Brémond, Éric, Ottochian, Alistar, Pérez‐Jiménez, Ángel José, Ciofini, Ilaria, Scalmani, Giovanni, Frisch, Michael J., Sancho‐García, Juan Carlos, Adamo, Carlo
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container_end_page 981
container_issue 14
container_start_page 970
container_title Journal of computational chemistry
container_volume 42
creator Brémond, Éric
Ottochian, Alistar
Pérez‐Jiménez, Ángel José
Ciofini, Ilaria
Scalmani, Giovanni
Frisch, Michael J.
Sancho‐García, Juan Carlos
Adamo, Carlo
description We investigate the performance of a set of recently introduced range‐separated double‐hybrid functionals, namely ωB2‐PLYP, ωB2GP‐PLYP, RSX‐0DH, and RSX‐QIDH models for hard‐to‐calculate excitation energies. We compare with the parent (B2‐PLYP, B2GP‐PLYP, PBE0‐DH, and PBE‐QIDH) and other (DSD‐PBEP86) double‐hybrid models as well as with some of the most widely employed hybrid functionals (B3LYP, PBE0, M06‐2X, and ωB97X). For this purpose, we select a number of medium‐sized intra‐ and inter‐molecular charge‐transfer excitations, which are known to be challenging to calculate using time‐dependent density‐functional theory (TD‐DFT) and for which accurate reference values are available. We assess whether the high accuracy shown by the newest double‐hybrid models is also confirmed for those cases too. We find that asymptotically corrected double‐hybrid models yield a superior performance, especially for the inter‐molecular charge‐transfer excitation energies, as compared to standard double‐hybrid models. Overall, the PBE‐QIDH and its corresponding range‐separated RSX‐QIDH functional are recommended for general‐purpose TD‐DFT applications, depending on whether long‐range effects are expected to play a significant role.
doi_str_mv 10.1002/jcc.26517
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subjects Charge transfer
charge‐transfer excitation energies
Chemical Sciences
Density
double‐hybrid density functional
Excitation
or physical chemistry
TD‐DFT
Theoretical and
weakly bound complexes
title Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals
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