Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets

E Brémond; M Rodríguez-Mayorga; A J Pérez-Jiménez; C Adamo; J C Sancho-García

doi:10.1063/5.0157259

Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets

J Chem Phys. 2023 Oct 14;159(14):141101. doi: 10.1063/5.0157259.

Authors

E Brémond¹, M Rodríguez-Mayorga², A J Pérez-Jiménez², C Adamo^{3

4}, J C Sancho-García²

Affiliations

¹ Université de Paris Cité, ITODYS, CNRS, F-75006 Paris, France.
² Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain.
³ Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences (i-CLeHS), FRE 2027, F-75005 Paris, France.
⁴ Institut Universitaire de France, 103 Boulevard Saint Michel, F-75005 Paris, France.

PMID: 37811824
DOI: 10.1063/5.0157259

Abstract

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.