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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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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. |
format | Online Article Text |
id | pubmed-8746565 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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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