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231224s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24788
|2 doi
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|a eng
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|a Sancho-García, Juan Carlos
|e verfasserin
|4 aut
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|a Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals
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|c 2017
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a We study the orbital-dependence of three (parameter-free) double-hybrid density functionals, namely the PBE0-DH, the PBE-QIDH models, and the SOS1-PBE-QIDH spin-opposite-scaled variant of the latter. To do it, we feed all their energy terms with different sets of orbitals obtained previously from self-consistent density functional theory calculations using several exchange-correlation functionals (e.g., PBE, PBE0, PBEH&H), or directly with HF-PBE orbitals, to see their effect on selected datasets for atomization and reaction energies, the latter proned to marked self-interaction errors. We find that the PBE-QIDH double-hybrid model shows a great consistency, as the best results are always obtained for the set of orbitals corresponding to its hybrid scheme, which prompts us to recommend this model without any other fitting or reparameterization. © 2017 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a AE6 and SIE11 datasets
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|a density-driven vs. energy-driven errors
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|a double-hybrid density functionals
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|a orbital dependence
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|a Pérez-Jiménez, Ángel José
|e verfasserin
|4 aut
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|a Savarese, Marika
|e verfasserin
|4 aut
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|a Brémond, Éric
|e verfasserin
|4 aut
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|a Adamo, Carlo
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 17 vom: 30. Juni, Seite 1509-1514
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:38
|g year:2017
|g number:17
|g day:30
|g month:06
|g pages:1509-1514
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|u http://dx.doi.org/10.1002/jcc.24788
|3 Volltext
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