Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals
We investigate the performance of a set of recently introduced range‐separated double‐hybrid functionals, namely ωB2‐PLYP, ωB2GP‐PLYP, RSX‐0DH, and RSX‐QIDH models for hard‐to‐calculate excitation energies. We compare with the parent (B2‐PLYP, B2GP‐PLYP, PBE0‐DH, and PBE‐QIDH) and other (DSD‐PBEP86)...
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Veröffentlicht in: | Journal of computational chemistry 2021-05, Vol.42 (14), p.970-981 |
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container_title | Journal of computational chemistry |
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creator | Brémond, Éric Ottochian, Alistar Pérez‐Jiménez, Ángel José Ciofini, Ilaria Scalmani, Giovanni Frisch, Michael J. Sancho‐García, Juan Carlos Adamo, Carlo |
description | We investigate the performance of a set of recently introduced range‐separated double‐hybrid functionals, namely ωB2‐PLYP, ωB2GP‐PLYP, RSX‐0DH, and RSX‐QIDH models for hard‐to‐calculate excitation energies. We compare with the parent (B2‐PLYP, B2GP‐PLYP, PBE0‐DH, and PBE‐QIDH) and other (DSD‐PBEP86) double‐hybrid models as well as with some of the most widely employed hybrid functionals (B3LYP, PBE0, M06‐2X, and ωB97X). For this purpose, we select a number of medium‐sized intra‐ and inter‐molecular charge‐transfer excitations, which are known to be challenging to calculate using time‐dependent density‐functional theory (TD‐DFT) and for which accurate reference values are available. We assess whether the high accuracy shown by the newest double‐hybrid models is also confirmed for those cases too. We find that asymptotically corrected double‐hybrid models yield a superior performance, especially for the inter‐molecular charge‐transfer excitation energies, as compared to standard double‐hybrid models. Overall, the PBE‐QIDH and its corresponding range‐separated RSX‐QIDH functional are recommended for general‐purpose TD‐DFT applications, depending on whether long‐range effects are expected to play a significant role. |
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We compare with the parent (B2‐PLYP, B2GP‐PLYP, PBE0‐DH, and PBE‐QIDH) and other (DSD‐PBEP86) double‐hybrid models as well as with some of the most widely employed hybrid functionals (B3LYP, PBE0, M06‐2X, and ωB97X). For this purpose, we select a number of medium‐sized intra‐ and inter‐molecular charge‐transfer excitations, which are known to be challenging to calculate using time‐dependent density‐functional theory (TD‐DFT) and for which accurate reference values are available. We assess whether the high accuracy shown by the newest double‐hybrid models is also confirmed for those cases too. We find that asymptotically corrected double‐hybrid models yield a superior performance, especially for the inter‐molecular charge‐transfer excitation energies, as compared to standard double‐hybrid models. Overall, the PBE‐QIDH and its corresponding range‐separated RSX‐QIDH functional are recommended for general‐purpose TD‐DFT applications, depending on whether long‐range effects are expected to play a significant role.</description><identifier>ISSN: 0192-8651</identifier><identifier>EISSN: 1096-987X</identifier><identifier>DOI: 10.1002/jcc.26517</identifier><identifier>PMID: 33748983</identifier><language>eng</language><publisher>Hoboken, USA: John Wiley & Sons, Inc</publisher><subject>Charge transfer ; charge‐transfer excitation energies ; Chemical Sciences ; Density ; double‐hybrid density functional ; Excitation ; or physical chemistry ; TD‐DFT ; Theoretical and ; weakly bound complexes</subject><ispartof>Journal of computational chemistry, 2021-05, Vol.42 (14), p.970-981</ispartof><rights>2021 Wiley Periodicals LLC.</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c4227-6107a65233ed4363bffd5a6073f2065dce4c674ee8ddeba3138bc45b8d57e9d3</citedby><cites>FETCH-LOGICAL-c4227-6107a65233ed4363bffd5a6073f2065dce4c674ee8ddeba3138bc45b8d57e9d3</cites><orcidid>0000-0002-2638-2735 ; 0000-0002-8646-9365 ; 0000-0003-3867-1697 ; 0000-0002-5391-4522</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fjcc.26517$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fjcc.26517$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>230,314,780,784,885,1417,27924,27925,45574,45575</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/33748983$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://hal.science/hal-03855514$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Brémond, Éric</creatorcontrib><creatorcontrib>Ottochian, Alistar</creatorcontrib><creatorcontrib>Pérez‐Jiménez, Ángel José</creatorcontrib><creatorcontrib>Ciofini, Ilaria</creatorcontrib><creatorcontrib>Scalmani, Giovanni</creatorcontrib><creatorcontrib>Frisch, Michael J.</creatorcontrib><creatorcontrib>Sancho‐García, Juan Carlos</creatorcontrib><creatorcontrib>Adamo, Carlo</creatorcontrib><title>Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals</title><title>Journal of computational chemistry</title><addtitle>J Comput Chem</addtitle><description>We investigate the performance of a set of recently introduced range‐separated double‐hybrid functionals, namely ωB2‐PLYP, ωB2GP‐PLYP, RSX‐0DH, and RSX‐QIDH models for hard‐to‐calculate excitation energies. We compare with the parent (B2‐PLYP, B2GP‐PLYP, PBE0‐DH, and PBE‐QIDH) and other (DSD‐PBEP86) double‐hybrid models as well as with some of the most widely employed hybrid functionals (B3LYP, PBE0, M06‐2X, and ωB97X). For this purpose, we select a number of medium‐sized intra‐ and inter‐molecular charge‐transfer excitations, which are known to be challenging to calculate using time‐dependent density‐functional theory (TD‐DFT) and for which accurate reference values are available. We assess whether the high accuracy shown by the newest double‐hybrid models is also confirmed for those cases too. We find that asymptotically corrected double‐hybrid models yield a superior performance, especially for the inter‐molecular charge‐transfer excitation energies, as compared to standard double‐hybrid models. Overall, the PBE‐QIDH and its corresponding range‐separated RSX‐QIDH functional are recommended for general‐purpose TD‐DFT applications, depending on whether long‐range effects are expected to play a significant role.</description><subject>Charge transfer</subject><subject>charge‐transfer excitation energies</subject><subject>Chemical Sciences</subject><subject>Density</subject><subject>double‐hybrid density functional</subject><subject>Excitation</subject><subject>or physical chemistry</subject><subject>TD‐DFT</subject><subject>Theoretical and</subject><subject>weakly bound complexes</subject><issn>0192-8651</issn><issn>1096-987X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp10b1u2zAQAGCiSNC4aYe-QCAgSzso4Y9ISqNhtE0LA1kydCMo8mTToKmElJJ469AH6DP2SUrV-QECZDre8cORh0PoI8FnBGN6vjHmjApO5Bs0I7gRZVPLnwdohklDyzpfHKF3KW0wxoyL6i06YkxWdVOzGfo9TwlScmFVmLX2HsJqOrswRP33159CBzslEHOy7T2Y0es40biCXMoqpA5iAffGDXpwfUgFBIgrB6m4c8O6sP3Y-smud210trAQkht2RTcGM3nt03t02OUAHx7iMbr6-uVqcVEuL799X8yXpakolaUgWGrBKWNgKyZY23WWa4El6ygW3BqojJAVQG0ttJoRVrem4m1tuYTGsmP0ed82D6quo9vquFO9dupivlRTDbOac06qW5Ltp729jv3NCGlQW5cMeK8D9GNSlGMmhMw809MXdNOPcZorK8I5lZTJ58dN7FOK0D39gGA1bVHlLar_W8z25KHj2G7BPsnHtWVwvgd3zsPu9U7qx2Kxb_kPscCsVg</recordid><startdate>20210530</startdate><enddate>20210530</enddate><creator>Brémond, Éric</creator><creator>Ottochian, Alistar</creator><creator>Pérez‐Jiménez, Ángel José</creator><creator>Ciofini, Ilaria</creator><creator>Scalmani, Giovanni</creator><creator>Frisch, Michael J.</creator><creator>Sancho‐García, Juan Carlos</creator><creator>Adamo, Carlo</creator><general>John Wiley & Sons, Inc</general><general>Wiley Subscription Services, Inc</general><general>Wiley</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>JQ2</scope><scope>7X8</scope><scope>1XC</scope><scope>VOOES</scope><orcidid>https://orcid.org/0000-0002-2638-2735</orcidid><orcidid>https://orcid.org/0000-0002-8646-9365</orcidid><orcidid>https://orcid.org/0000-0003-3867-1697</orcidid><orcidid>https://orcid.org/0000-0002-5391-4522</orcidid></search><sort><creationdate>20210530</creationdate><title>Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals</title><author>Brémond, Éric ; Ottochian, Alistar ; Pérez‐Jiménez, Ángel José ; Ciofini, Ilaria ; Scalmani, Giovanni ; Frisch, Michael J. ; Sancho‐García, Juan Carlos ; Adamo, Carlo</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c4227-6107a65233ed4363bffd5a6073f2065dce4c674ee8ddeba3138bc45b8d57e9d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Charge transfer</topic><topic>charge‐transfer excitation energies</topic><topic>Chemical Sciences</topic><topic>Density</topic><topic>double‐hybrid density functional</topic><topic>Excitation</topic><topic>or physical chemistry</topic><topic>TD‐DFT</topic><topic>Theoretical and</topic><topic>weakly bound complexes</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Brémond, Éric</creatorcontrib><creatorcontrib>Ottochian, Alistar</creatorcontrib><creatorcontrib>Pérez‐Jiménez, Ángel José</creatorcontrib><creatorcontrib>Ciofini, Ilaria</creatorcontrib><creatorcontrib>Scalmani, Giovanni</creatorcontrib><creatorcontrib>Frisch, Michael J.</creatorcontrib><creatorcontrib>Sancho‐García, Juan Carlos</creatorcontrib><creatorcontrib>Adamo, Carlo</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>ProQuest Computer Science Collection</collection><collection>MEDLINE - Academic</collection><collection>Hyper Article en Ligne (HAL)</collection><collection>Hyper Article en Ligne (HAL) (Open Access)</collection><jtitle>Journal of computational chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Brémond, Éric</au><au>Ottochian, Alistar</au><au>Pérez‐Jiménez, Ángel José</au><au>Ciofini, Ilaria</au><au>Scalmani, Giovanni</au><au>Frisch, Michael J.</au><au>Sancho‐García, Juan Carlos</au><au>Adamo, Carlo</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals</atitle><jtitle>Journal of computational chemistry</jtitle><addtitle>J Comput Chem</addtitle><date>2021-05-30</date><risdate>2021</risdate><volume>42</volume><issue>14</issue><spage>970</spage><epage>981</epage><pages>970-981</pages><issn>0192-8651</issn><eissn>1096-987X</eissn><abstract>We investigate the performance of a set of recently introduced range‐separated double‐hybrid functionals, namely ωB2‐PLYP, ωB2GP‐PLYP, RSX‐0DH, and RSX‐QIDH models for hard‐to‐calculate excitation energies. We compare with the parent (B2‐PLYP, B2GP‐PLYP, PBE0‐DH, and PBE‐QIDH) and other (DSD‐PBEP86) double‐hybrid models as well as with some of the most widely employed hybrid functionals (B3LYP, PBE0, M06‐2X, and ωB97X). For this purpose, we select a number of medium‐sized intra‐ and inter‐molecular charge‐transfer excitations, which are known to be challenging to calculate using time‐dependent density‐functional theory (TD‐DFT) and for which accurate reference values are available. We assess whether the high accuracy shown by the newest double‐hybrid models is also confirmed for those cases too. We find that asymptotically corrected double‐hybrid models yield a superior performance, especially for the inter‐molecular charge‐transfer excitation energies, as compared to standard double‐hybrid models. 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subjects | Charge transfer charge‐transfer excitation energies Chemical Sciences Density double‐hybrid density functional Excitation or physical chemistry TD‐DFT Theoretical and weakly bound complexes |
title | Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals |
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