التفاصيل البيبلوغرافية
| العنوان: |
Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets. |
| المؤلفون: |
Brémond, E., Rodríguez-Mayorga, M., Pérez-Jiménez, A. J., Adamo, C., Sancho-García, J. C. |
| المصدر: |
Journal of Chemical Physics; 10/14/2023, Vol. 159 Issue 14, p1-5, 5p |
| مصطلحات موضوعية: |
DATABASES, FUNCTIONALS |
| مستخلص: |
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. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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