Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12

[Image: see text] Following earlier work [Mehta, N.; Martin, J. M. L. J. Chem. Theory Comput.2022, 10.1021/acs.jctc.2c00426] that showed how the slow basis set convergence of the double hybrid density functional theory can be obviated by the use of F12 explicit correlation in the GLPT2 step (second...

Descripción completa

Detalles Bibliográficos
Autores principales: Mehta, Nisha, 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/PMC9575149/
https://www.ncbi.nlm.nih.gov/pubmed/36178852
http://dx.doi.org/10.1021/acs.jpclett.2c02620
_version_ 1784811261593124864
author Mehta, Nisha
Martin, Jan M. L.
author_facet Mehta, Nisha
Martin, Jan M. L.
author_sort Mehta, Nisha
collection PubMed
description [Image: see text] Following earlier work [Mehta, N.; Martin, J. M. L. J. Chem. Theory Comput.2022, 10.1021/acs.jctc.2c00426] that showed how the slow basis set convergence of the double hybrid density functional theory can be obviated by the use of F12 explicit correlation in the GLPT2 step (second order Görling-Levy perturbation theory), we demonstrate here for the very large and chemically diverse GMTKN55 benchmark suite that the CPU time scaling of this step can be reduced (asymptotically linearized) using the localized pair natural orbital (PNO-L) approximation at negligible cost in accuracy.
format Online
Article
Text
id pubmed-9575149
institution National Center for Biotechnology Information
language English
publishDate 2022
publisher American Chemical Society
record_format MEDLINE/PubMed
spelling pubmed-95751492022-10-18 Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12 Mehta, Nisha Martin, Jan M. L. J Phys Chem Lett [Image: see text] Following earlier work [Mehta, N.; Martin, J. M. L. J. Chem. Theory Comput.2022, 10.1021/acs.jctc.2c00426] that showed how the slow basis set convergence of the double hybrid density functional theory can be obviated by the use of F12 explicit correlation in the GLPT2 step (second order Görling-Levy perturbation theory), we demonstrate here for the very large and chemically diverse GMTKN55 benchmark suite that the CPU time scaling of this step can be reduced (asymptotically linearized) using the localized pair natural orbital (PNO-L) approximation at negligible cost in accuracy. American Chemical Society 2022-09-30 2022-10-13 /pmc/articles/PMC9575149/ /pubmed/36178852 http://dx.doi.org/10.1021/acs.jpclett.2c02620 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 Mehta, Nisha
Martin, Jan M. L.
Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12
title Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12
title_full Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12
title_fullStr Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12
title_full_unstemmed Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12
title_short Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12
title_sort reduced-scaling double hybrid density functional theory with rapid basis set convergence through localized pair natural orbital f12
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9575149/
https://www.ncbi.nlm.nih.gov/pubmed/36178852
http://dx.doi.org/10.1021/acs.jpclett.2c02620
work_keys_str_mv AT mehtanisha reducedscalingdoublehybriddensityfunctionaltheorywithrapidbasissetconvergencethroughlocalizedpairnaturalorbitalf12
AT martinjanml reducedscalingdoublehybriddensityfunctionaltheorywithrapidbasissetconvergencethroughlocalizedpairnaturalorbitalf12

Ejemplares similares