Loading…
Stability of the polyynic form of C 18 , C 22 , C 26 , and C 30 nanorings: a challenge tackled by range-separated double-hybrid density functionals
We calculate the relative energy between the cumulene and polyyne structures of a set of C ( = 4-7) rings (C , C , C , and C prompted by the recent synthesis of the cyclo[18]carbon (or simply C ) compounds. Reference results were obtained by a costly Quantum Monte-Carlo (QMC) approach, providing thu...
Saved in:
Published in: | Physical chemistry chemical physics : PCCP 2022-02, Vol.24 (7), p.4515-4525 |
---|---|
Main Authors: | , , , |
Format: | Article |
Language: | English |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
cited_by | cdi_FETCH-LOGICAL-c998-9bd3326abf6a7be0e3511464f3c4602ae8895b1b7c803c52bf490725dd556e753 |
---|---|
cites | cdi_FETCH-LOGICAL-c998-9bd3326abf6a7be0e3511464f3c4602ae8895b1b7c803c52bf490725dd556e753 |
container_end_page | 4525 |
container_issue | 7 |
container_start_page | 4515 |
container_title | Physical chemistry chemical physics : PCCP |
container_volume | 24 |
creator | Brémond, E Pérez-Jiménez, A J Adamo, C Sancho-García, J C |
description | We calculate the relative energy between the cumulene and polyyne structures of a set of C
(
= 4-7) rings (C
, C
, C
, and C
prompted by the recent synthesis of the cyclo[18]carbon (or simply C
) compounds. Reference results were obtained by a costly Quantum Monte-Carlo (QMC) approach, providing thus very accurate values allowing to systematically compare the performance of a variety of wavefunction methods [(
, MP2, SCS-MP2, SOS-MP2, DLPNO-CCSD, and DLPNO-CCSD(T)] as well as DFT approaches, applying for the latter a diversity of density functionals covering global and range-separated hybrid and double-hybrid models. The influence of the use of a range-separation scheme for density functionals, for both hybrid and double-hybrid expressions, is discussed according to its key role. Overall, range-separated double-hybrid functionals (
, RSX-QIDH) behave very accurately and provide competitive results compared with DLPNO-CCSD(T), at a more reasonable computational cost. |
doi_str_mv | 10.1039/d1cp04996h |
format | article |
fullrecord | <record><control><sourceid>pubmed_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1039_D1CP04996H</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>35119058</sourcerecordid><originalsourceid>FETCH-LOGICAL-c998-9bd3326abf6a7be0e3511464f3c4602ae8895b1b7c803c52bf490725dd556e753</originalsourceid><addsrcrecordid>eNo9kM1OwzAQhC0EoqVw4QGQz4iAHcdOzA2FnyJVAoneI_82gdSJ7PSQ5-CFcSj09M2ORrvaAeASo1uMCL_TWPUo45zVR2COM0YSjors-KBzNgNnIXwihDDF5BTMCMWYI1rMwffHIGTTNsMIOwuH2sC-a8fRNQrazm8ns4S4gDcRaboHixBOR0kQdMJ1vnGbcA8FVLVoW-M2Bg5CfbVGQzlCL6KRBNMLL4Zo6W4nW5PUo_RNnIwL03W7c2poOifacA5ObIS5-OMCrJ-f1uUyWb29vJYPq0RxXiRcakJSJqRlIpcGmempjGWWqIyhVJii4FRimasCEUVTabNYRUq1ppSZnJIFuN6vVb4LwRtb9b7ZCj9WGFVTsdUjLt9_i13G8NU-3O_k1uhD9L9J8gMcGnFN</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Stability of the polyynic form of C 18 , C 22 , C 26 , and C 30 nanorings: a challenge tackled by range-separated double-hybrid density functionals</title><source>Royal Society of Chemistry</source><creator>Brémond, E ; Pérez-Jiménez, A J ; Adamo, C ; Sancho-García, J C</creator><creatorcontrib>Brémond, E ; Pérez-Jiménez, A J ; Adamo, C ; Sancho-García, J C</creatorcontrib><description>We calculate the relative energy between the cumulene and polyyne structures of a set of C
(
= 4-7) rings (C
, C
, C
, and C
prompted by the recent synthesis of the cyclo[18]carbon (or simply C
) compounds. Reference results were obtained by a costly Quantum Monte-Carlo (QMC) approach, providing thus very accurate values allowing to systematically compare the performance of a variety of wavefunction methods [(
, MP2, SCS-MP2, SOS-MP2, DLPNO-CCSD, and DLPNO-CCSD(T)] as well as DFT approaches, applying for the latter a diversity of density functionals covering global and range-separated hybrid and double-hybrid models. The influence of the use of a range-separation scheme for density functionals, for both hybrid and double-hybrid expressions, is discussed according to its key role. Overall, range-separated double-hybrid functionals (
, RSX-QIDH) behave very accurately and provide competitive results compared with DLPNO-CCSD(T), at a more reasonable computational cost.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d1cp04996h</identifier><identifier>PMID: 35119058</identifier><language>eng</language><publisher>England</publisher><ispartof>Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (7), p.4515-4525</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c998-9bd3326abf6a7be0e3511464f3c4602ae8895b1b7c803c52bf490725dd556e753</citedby><cites>FETCH-LOGICAL-c998-9bd3326abf6a7be0e3511464f3c4602ae8895b1b7c803c52bf490725dd556e753</cites><orcidid>0000-0003-3867-1697 ; 0000-0002-8646-9365 ; 0000-0002-1276-7255 ; 0000-0002-2638-2735</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,27905,27906</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/35119058$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Brémond, E</creatorcontrib><creatorcontrib>Pérez-Jiménez, A J</creatorcontrib><creatorcontrib>Adamo, C</creatorcontrib><creatorcontrib>Sancho-García, J C</creatorcontrib><title>Stability of the polyynic form of C 18 , C 22 , C 26 , and C 30 nanorings: a challenge tackled by range-separated double-hybrid density functionals</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>We calculate the relative energy between the cumulene and polyyne structures of a set of C
(
= 4-7) rings (C
, C
, C
, and C
prompted by the recent synthesis of the cyclo[18]carbon (or simply C
) compounds. Reference results were obtained by a costly Quantum Monte-Carlo (QMC) approach, providing thus very accurate values allowing to systematically compare the performance of a variety of wavefunction methods [(
, MP2, SCS-MP2, SOS-MP2, DLPNO-CCSD, and DLPNO-CCSD(T)] as well as DFT approaches, applying for the latter a diversity of density functionals covering global and range-separated hybrid and double-hybrid models. The influence of the use of a range-separation scheme for density functionals, for both hybrid and double-hybrid expressions, is discussed according to its key role. Overall, range-separated double-hybrid functionals (
, RSX-QIDH) behave very accurately and provide competitive results compared with DLPNO-CCSD(T), at a more reasonable computational cost.</description><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNo9kM1OwzAQhC0EoqVw4QGQz4iAHcdOzA2FnyJVAoneI_82gdSJ7PSQ5-CFcSj09M2ORrvaAeASo1uMCL_TWPUo45zVR2COM0YSjors-KBzNgNnIXwihDDF5BTMCMWYI1rMwffHIGTTNsMIOwuH2sC-a8fRNQrazm8ns4S4gDcRaboHixBOR0kQdMJ1vnGbcA8FVLVoW-M2Bg5CfbVGQzlCL6KRBNMLL4Zo6W4nW5PUo_RNnIwL03W7c2poOifacA5ObIS5-OMCrJ-f1uUyWb29vJYPq0RxXiRcakJSJqRlIpcGmempjGWWqIyhVJii4FRimasCEUVTabNYRUq1ppSZnJIFuN6vVb4LwRtb9b7ZCj9WGFVTsdUjLt9_i13G8NU-3O_k1uhD9L9J8gMcGnFN</recordid><startdate>20220216</startdate><enddate>20220216</enddate><creator>Brémond, E</creator><creator>Pérez-Jiménez, A J</creator><creator>Adamo, C</creator><creator>Sancho-García, J C</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0003-3867-1697</orcidid><orcidid>https://orcid.org/0000-0002-8646-9365</orcidid><orcidid>https://orcid.org/0000-0002-1276-7255</orcidid><orcidid>https://orcid.org/0000-0002-2638-2735</orcidid></search><sort><creationdate>20220216</creationdate><title>Stability of the polyynic form of C 18 , C 22 , C 26 , and C 30 nanorings: a challenge tackled by range-separated double-hybrid density functionals</title><author>Brémond, E ; Pérez-Jiménez, A J ; Adamo, C ; Sancho-García, J C</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c998-9bd3326abf6a7be0e3511464f3c4602ae8895b1b7c803c52bf490725dd556e753</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Brémond, E</creatorcontrib><creatorcontrib>Pérez-Jiménez, A J</creatorcontrib><creatorcontrib>Adamo, C</creatorcontrib><creatorcontrib>Sancho-García, J C</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Brémond, E</au><au>Pérez-Jiménez, A J</au><au>Adamo, C</au><au>Sancho-García, J C</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Stability of the polyynic form of C 18 , C 22 , C 26 , and C 30 nanorings: a challenge tackled by range-separated double-hybrid density functionals</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2022-02-16</date><risdate>2022</risdate><volume>24</volume><issue>7</issue><spage>4515</spage><epage>4525</epage><pages>4515-4525</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>We calculate the relative energy between the cumulene and polyyne structures of a set of C
(
= 4-7) rings (C
, C
, C
, and C
prompted by the recent synthesis of the cyclo[18]carbon (or simply C
) compounds. Reference results were obtained by a costly Quantum Monte-Carlo (QMC) approach, providing thus very accurate values allowing to systematically compare the performance of a variety of wavefunction methods [(
, MP2, SCS-MP2, SOS-MP2, DLPNO-CCSD, and DLPNO-CCSD(T)] as well as DFT approaches, applying for the latter a diversity of density functionals covering global and range-separated hybrid and double-hybrid models. The influence of the use of a range-separation scheme for density functionals, for both hybrid and double-hybrid expressions, is discussed according to its key role. Overall, range-separated double-hybrid functionals (
, RSX-QIDH) behave very accurately and provide competitive results compared with DLPNO-CCSD(T), at a more reasonable computational cost.</abstract><cop>England</cop><pmid>35119058</pmid><doi>10.1039/d1cp04996h</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0003-3867-1697</orcidid><orcidid>https://orcid.org/0000-0002-8646-9365</orcidid><orcidid>https://orcid.org/0000-0002-1276-7255</orcidid><orcidid>https://orcid.org/0000-0002-2638-2735</orcidid></addata></record> |
fulltext | fulltext |
identifier | ISSN: 1463-9076 |
ispartof | Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (7), p.4515-4525 |
issn | 1463-9076 1463-9084 |
language | eng |
recordid | cdi_crossref_primary_10_1039_D1CP04996H |
source | Royal Society of Chemistry |
title | Stability of the polyynic form of C 18 , C 22 , C 26 , and C 30 nanorings: a challenge tackled by range-separated double-hybrid density functionals |
url | http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-20T05%3A23%3A44IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-pubmed_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Stability%20of%20the%20polyynic%20form%20of%20C%2018%20,%20C%2022%20,%20C%2026%20,%20and%20C%2030%20nanorings:%20a%20challenge%20tackled%20by%20range-separated%20double-hybrid%20density%20functionals&rft.jtitle=Physical%20chemistry%20chemical%20physics%20:%20PCCP&rft.au=Br%C3%A9mond,%20E&rft.date=2022-02-16&rft.volume=24&rft.issue=7&rft.spage=4515&rft.epage=4525&rft.pages=4515-4525&rft.issn=1463-9076&rft.eissn=1463-9084&rft_id=info:doi/10.1039/d1cp04996h&rft_dat=%3Cpubmed_cross%3E35119058%3C/pubmed_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c998-9bd3326abf6a7be0e3511464f3c4602ae8895b1b7c803c52bf490725dd556e753%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_id=info:pmid/35119058&rfr_iscdi=true |