التفاصيل البيبلوغرافية
| العنوان: |
Comment on "Dispersion-corrected r2SCAN based double-hybrid functionals" [J. Chem. Phys. 159, 224103 (2023)]. |
| المؤلفون: |
Brémond, Éric1 (AUTHOR) eric.bremond@u-paris.fr, José Pérez-Jiménez, Ángel2 (AUTHOR), Sancho-García, Juan Carlos2 (AUTHOR), Adamo, Carlo3 (AUTHOR) |
| المصدر: |
Journal of Chemical Physics. 8/7/2024, Vol. 161 Issue 5, p1-3. 3p. |
| مصطلحات موضوعية: |
*LAPLACE transformation, *DENSITY functionals, *PERTURBATION theory, *RESOURCE allocation, *CHAR, *SEMIDEFINITE programming |
| مستخلص: |
This article compares two double-hybrid density functionals, r2SCAN-QIDH and SOS1-r2SCAN-QIDH-D4, and explains their terminology. The r2SCAN-QIDH model is a nonempirical DH model derived from adiabatic-connection formalism and second-order perturbation theory, while the SOS1-r2SCAN-QIDH-D4 model includes an empirical dispersion term. The article evaluates the performance of these models on different benchmark datasets and finds that the r2SCAN-QIDH model is accurate, while the dispersion-corrected variant is more efficient for noncovalent interactions. The article emphasizes the importance of using accurate terminology to avoid confusion between different DH approaches. The document also discusses the development of NL and D4 dispersion correction parameters for noncovalent interactions, providing tables with data from the GMTKN55 database. [Extracted from the article] |
| قاعدة البيانات: |
Academic Search Index |