Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets.
| Autor: | Brémond E; Université de Paris Cité, ITODYS, CNRS, F-75006 Paris, France., Rodríguez-Mayorga M; Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain., Pérez-Jiménez AJ; Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain., Adamo C; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences (i-CLeHS), FRE 2027, F-75005 Paris, France.; Institut Universitaire de France, 103 Boulevard Saint Michel, F-75005 Paris, France., Sancho-García JC; Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain. |
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| Jazyk: | angličtina |
| Zdroj: | The Journal of chemical physics [J Chem Phys] 2023 Oct 14; Vol. 159 (14). |
| DOI: | 10.1063/5.0157259 |
| Abstrakt: | We update the Quadratic Integrand Double-Hybrid (QIDH) model [J. Chem. Phys. 141, 031101 (2014)] by incorporating the nonempirical restored-regularized Strongly Constrained and Appropriately Normed (r2SCAN) meta-generalized gradient approximation exchange-correlation functional, thus devising a robust density functional approximation free of any empirical parameter and incorporating all the constraints so far known for the exchange-correlation kernel. We assessed the new r2SCAN-QIDH expression on the GMTKN55 database and further extend its application to various types of non-covalent interactions (e.g., S66 × 8, O24 × 5). The assessment done shows that the model becomes very competitive in accuracy with respect to parent exchange-correlation functionals of any type, but without relying on any fitted parameter or numerical training. (© 2023 Author(s). Published under an exclusive license by AIP Publishing.) |
| Databáze: | MEDLINE |
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