Pure and Hybrid SCAN, rSCAN, and r<sup>2</sup>SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?

Pure and Hybrid SCAN, rSCAN, and r<sup>2</sup>SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?

Using the large and chemically diverse GMTKN55 dataset, we have tested the performance of pure and hybrid KS-DFT and HF-DFT functionals constructed from three variants of the SCAN meta-GGA exchange-correlation functional: original SCAN, rSCAN, and r<sup>2</sup>SCAN. Without any dispersio...

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Bibliographic Details
Main Authors: Golokesh Santra, Jan M. L. Martin
Format: Article
Language:English
Published: MDPI AG 2021-12-01
Series:Molecules
Subjects:
HF-DFT
self-consistent
SCAN
rSCAN
r<sup>2</sup>SCAN
D4
Online Access:https://www.mdpi.com/1420-3049/27/1/141

Internet

https://www.mdpi.com/1420-3049/27/1/141

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