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Pure and Hybrid SCAN, rSCAN, and r(2)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(2)SCAN. Without any dispersion correction involved...

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Detalles Bibliográficos
Autores principales: Santra, Golokesh, Martin, Jan M. L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8746565/
https://www.ncbi.nlm.nih.gov/pubmed/35011372
http://dx.doi.org/10.3390/molecules27010141
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author Santra, Golokesh
Martin, Jan M. L.
author_facet Santra, Golokesh
Martin, Jan M. L.
author_sort Santra, Golokesh
collection PubMed
description 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(2)SCAN. Without any dispersion correction involved, HF-SCANn outperforms the two other HF-DFT functionals. In contrast, among the self-consistent variants, SCANn and r(2)SCANn offer essentially the same performance at lower percentages of HF-exchange, while at higher percentages, SCANn marginally outperforms r(2)SCANn and rSCANn. However, with D4 dispersion correction included, all three HF-DFT-D4 variants perform similarly, and among the self-consistent counterparts, r(2)SCANn-D4 outperforms the other two variants across the board. In view of the much milder grid dependence of r(2)SCAN vs. SCAN, r(2)SCAN is to be preferred across the board, also in HF-DFT and hybrid KS-DFT contexts.
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spelling pubmed-87465652022-01-11 Pure and Hybrid SCAN, rSCAN, and r(2)SCAN: 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. Molecules Article 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(2)SCAN. Without any dispersion correction involved, HF-SCANn outperforms the two other HF-DFT functionals. In contrast, among the self-consistent variants, SCANn and r(2)SCANn offer essentially the same performance at lower percentages of HF-exchange, while at higher percentages, SCANn marginally outperforms r(2)SCANn and rSCANn. However, with D4 dispersion correction included, all three HF-DFT-D4 variants perform similarly, and among the self-consistent counterparts, r(2)SCANn-D4 outperforms the other two variants across the board. In view of the much milder grid dependence of r(2)SCAN vs. SCAN, r(2)SCAN is to be preferred across the board, also in HF-DFT and hybrid KS-DFT contexts. MDPI 2021-12-27 /pmc/articles/PMC8746565/ /pubmed/35011372 http://dx.doi.org/10.3390/molecules27010141 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Santra, Golokesh
Martin, Jan M. L.
Pure and Hybrid SCAN, rSCAN, and r(2)SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?
title Pure and Hybrid SCAN, rSCAN, and r(2)SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?
title_full Pure and Hybrid SCAN, rSCAN, and r(2)SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?
title_fullStr Pure and Hybrid SCAN, rSCAN, and r(2)SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?
title_full_unstemmed Pure and Hybrid SCAN, rSCAN, and r(2)SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?
title_short Pure and Hybrid SCAN, rSCAN, and r(2)SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?
title_sort pure and hybrid scan, rscan, and r(2)scan: which one is preferred in ks- and hf-dft calculations, and how does d4 dispersion correction affect this ranking?
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8746565/
https://www.ncbi.nlm.nih.gov/pubmed/35011372
http://dx.doi.org/10.3390/molecules27010141
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