Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals
| Autor: | Éric Brémond, Carlo Adamo, Marco Campetella, Ilaria Ciofini, Juan Sanz García |
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| Přispěvatelé: | Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL), Centre National de la Recherche Scientifique (CNRS) |
| Rok vydání: | 2019 |
| Předmět: |
Basis set superposition error
010304 chemical physics Basis (linear algebra) 01 natural sciences Computer Science Applications Compensation (engineering) Hybrid functional [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry 0103 physical sciences [CHIM]Chemical Sciences Applied mathematics Statistical dispersion Physical and Theoretical Chemistry ComputingMilieux_MISCELLANEOUS Basis set Mathematics |
| Zdroj: | Journal of Chemical Theory and Computation Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (5), pp.2944-2953. ⟨10.1021/acs.jctc.8b01203⟩ |
| ISSN: | 1549-9626 1549-9618 |
| Popis: | Taking advantage of the compensation between Basis Set Superposition Error and Basis Set Incompleteness Error, a new basis is developed to improve the performances of Double Hybrid (DH) functionals in reproducing interaction energies in weak noncovalent systems. Using a self-consistent formula, containing only energy terms computed for dimers and the corresponding monomers at the same level of theory, the exponents of the more external functions of the Def2-SVPD basis were optimized on three systems extracted from the S22 set. The transferability of the obtained basis set, called DH-SVPD, was then tested on five benchmark sets, and it is assessed by considering six DH functionals, eventually corrected with empirical dispersion corrections (for a total of 16 methods). Our results show that this simple approach is able to provide accurate results for noncovalent interaction energies of all the considered systems, and, in particular, to recover the performances obtained by coupling the DH functionals with empirical dispersion corrections. |
| Databáze: | OpenAIRE |
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