Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals
| Autor: | Juan Carlos Sancho-García, Éric Brémond, Marika Savarese, Carlo Adamo, Ángel J. Pérez-Jiménez |
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| Přispěvatelé: | Universidad de Alicante. Departamento de Química Física, Química Cuántica |
| Rok vydání: | 2017 |
| Předmět: |
010304 chemical physics
Financial economics European Regional Development Fund General Chemistry Double-hybrid density functionals 010402 general chemistry 01 natural sciences 0104 chemical sciences Computational Mathematics AE6 and SIE11 datasets 0103 physical sciences Econometrics Economics Química Física Orbital dependence Density-driven vs. energy-driven errors |
| Zdroj: | RUA. Repositorio Institucional de la Universidad de Alicante Universidad de Alicante (UA) |
| ISSN: | 0192-8651 |
| DOI: | 10.1002/jcc.24788 |
| Popis: | 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. Contract grant sponsors: “Ministerio de Economía y Competitividad” of Spain and the “European Regional Development Fund” through project CTQ2014-55073-P (to J.C.S.G. and A.J.P.J.). |
| Databáze: | OpenAIRE |
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