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231225s2021 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26517
|2 doi
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|a pubmed24n1076.xml
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|a (DE-627)NLM323053610
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|a (NLM)33748983
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|a DE-627
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|c DE-627
|e rakwb
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|a eng
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|a Brémond, Éric
|e verfasserin
|4 aut
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|a Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals
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|c 2021
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 24.09.2021
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|a Date Revised 24.09.2021
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2021 Wiley Periodicals LLC.
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|a 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
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a TD-DFT
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|a charge-transfer excitation energies
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|a double-hybrid density functional
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| 650 |
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4 |
|a weakly bound complexes
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|a Ottochian, Alistar
|e verfasserin
|4 aut
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| 700 |
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|a Pérez-Jiménez, Ángel José
|e verfasserin
|4 aut
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|a Ciofini, Ilaria
|e verfasserin
|4 aut
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| 700 |
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|a Scalmani, Giovanni
|e verfasserin
|4 aut
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| 700 |
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|a Frisch, Michael J
|e verfasserin
|4 aut
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| 700 |
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|a Sancho-García, Juan Carlos
|e verfasserin
|4 aut
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| 700 |
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|a Adamo, Carlo
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 42(2021), 14 vom: 30. Mai, Seite 970-981
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:42
|g year:2021
|g number:14
|g day:30
|g month:05
|g pages:970-981
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|u http://dx.doi.org/10.1002/jcc.26517
|3 Volltext
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