Pure and Hybrid SCAN, rSCAN, and r2SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?

Santra, Golokesh; Martin, Jan M. L.

doi:10.3390/molecules27010141

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Pure and Hybrid SCAN, rSCAN, and r²SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?

Golokesh Santra

and

Jan M. L. Martin

Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovot 7610001, Israel

Author to whom correspondence should be addressed.

Academic Editor: James Gauld

Molecules 2022, 27(1), 141; https://doi.org/10.3390/molecules27010141

Received: 22 November 2021 / Revised: 19 December 2021 / Accepted: 24 December 2021 / Published: 27 December 2021

(This article belongs to the Special Issue Density Functional Theory: Fundamentals, New Developments, Challenges, and Applications)

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Abstract

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 r²SCAN. Without any dispersion correction involved, HF-SCANn outperforms the two other HF-DFT functionals. In contrast, among the self-consistent variants, SCANn and r²SCANn offer essentially the same performance at lower percentages of HF-exchange, while at higher percentages, SCANn marginally outperforms r²SCANn and rSCANn. However, with D4 dispersion correction included, all three HF-DFT-D4 variants perform similarly, and among the self-consistent counterparts, r²SCANn-D4 outperforms the other two variants across the board. In view of the much milder grid dependence of r²SCAN vs. SCAN, r²SCAN is to be preferred across the board, also in HF-DFT and hybrid KS-DFT contexts. View Full-Text

Keywords: HF-DFT; self-consistent; SCAN; rSCAN; r²SCAN; D4; regularization

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Santra, G.; Martin, J.M.L. Pure and Hybrid SCAN, rSCAN, and r²SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking? Molecules 2022, 27, 141. https://doi.org/10.3390/molecules27010141

AMA Style

Santra G, Martin JML. Pure and Hybrid SCAN, rSCAN, and r²SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking? Molecules. 2022; 27(1):141. https://doi.org/10.3390/molecules27010141

Chicago/Turabian Style

Santra, Golokesh, and Jan M.L. Martin. 2022. "Pure and Hybrid SCAN, rSCAN, and r²SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?" Molecules 27, no. 1: 141. https://doi.org/10.3390/molecules27010141

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Pure and Hybrid SCAN, rSCAN, and r²SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?

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