Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark

[Image: see text] We put to the test a recent suggestion [Shee, J., et al. J. Phys. Chem. Lett.2021, 12 (50), 12084–12097] that MP2 regularization might improve the performance of double-hybrid density functionals. Using the very large and chemically diverse GMTKN55 benchmark, we find that κ-regular...

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Autores principales: Santra, Golokesh, Martin, Jan M. L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9036584/
https://www.ncbi.nlm.nih.gov/pubmed/35417181
http://dx.doi.org/10.1021/acs.jpclett.2c00718
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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 [Image: see text] We put to the test a recent suggestion [Shee, J., et al. J. Phys. Chem. Lett.2021, 12 (50), 12084–12097] that MP2 regularization might improve the performance of double-hybrid density functionals. Using the very large and chemically diverse GMTKN55 benchmark, we find that κ-regularization is indeed beneficial at lower percentages of Hartree–Fock exchange, especially if spin-component scaling is not applied [such as in B2GP-PLYP or ωB97M(2)]. This benefit dwindles for DSD and DOD functionals and vanishes entirely in the ∼70% HF exchange region optimal for them.
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spelling pubmed-90365842022-04-26 Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark Santra, Golokesh Martin, Jan M. L. J Phys Chem Lett [Image: see text] We put to the test a recent suggestion [Shee, J., et al. J. Phys. Chem. Lett.2021, 12 (50), 12084–12097] that MP2 regularization might improve the performance of double-hybrid density functionals. Using the very large and chemically diverse GMTKN55 benchmark, we find that κ-regularization is indeed beneficial at lower percentages of Hartree–Fock exchange, especially if spin-component scaling is not applied [such as in B2GP-PLYP or ωB97M(2)]. This benefit dwindles for DSD and DOD functionals and vanishes entirely in the ∼70% HF exchange region optimal for them. American Chemical Society 2022-04-13 2022-04-21 /pmc/articles/PMC9036584/ /pubmed/35417181 http://dx.doi.org/10.1021/acs.jpclett.2c00718 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Santra, Golokesh
Martin, Jan M. L.
Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark
title Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark
title_full Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark
title_fullStr Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark
title_full_unstemmed Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark
title_short Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark
title_sort do double-hybrid functionals benefit from regularization in the pt2 term? observations from an extensive benchmark
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9036584/
https://www.ncbi.nlm.nih.gov/pubmed/35417181
http://dx.doi.org/10.1021/acs.jpclett.2c00718
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