Non-iterative triple excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions

The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) approximation on positions and widths of electronic resonances is investigated. To establish a method that accomplishes this task in an economical manner, several approaches propo...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 2018-01, Vol.148 (2), p.024104-024104
1. Verfasser: Jagau, Thomas-C.
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 024104
container_issue 2
container_start_page 024104
container_title The Journal of chemical physics
container_volume 148
creator Jagau, Thomas-C.
description The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) approximation on positions and widths of electronic resonances is investigated. To establish a method that accomplishes this task in an economical manner, several approaches proposed for the approximate treatment of triple excitations are reviewed with respect to their performance in the electron attachment (EA) variant of EOM-CC theory. The recently introduced EOM-CCSD(T)(a)* method [D. A. Matthews and J. F. Stanton, J. Chem. Phys. 145, 124102 (2016)], which includes non-iterative corrections to the reference and the target states, reliably reproduces vertical attachment energies from EOM-EA-CC calculations with single, double, and full triple excitations in contrast to schemes in which non-iterative corrections are applied only to the target states. Applications of EOM-EA-CCSD(T)(a)* augmented by a complex absorbing potential (CAP) to several temporary anions illustrate that shape resonances are well described by EOM-EA-CCSD, but that residual electron correlation often makes a non-negligible impact on their positions and widths. The positions of Feshbach resonances, on the other hand, are significantly improved when going from CAP-EOM-EA-CCSD to CAP-EOM-EA-CCSD(T)(a)*, but the correct energetic order of the relevant electronic states is still not achieved.
doi_str_mv 10.1063/1.5006374
format Article
fullrecord <record><control><sourceid>proquest_pubme</sourceid><recordid>TN_cdi_pubmed_primary_29331139</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1989587052</sourcerecordid><originalsourceid>FETCH-LOGICAL-c348t-ca671338c21d1675f6fb82af8b8942d98034a83f6c3103bd99409c034aae8b793</originalsourceid><addsrcrecordid>eNp9kctO3DAUhq0KBNMpi75AZYlNqWTqE-diL9GoF6QRbGAdOc6JxiiJM7YD7YP0ffEwQxcsWFjHPv7OL1sfIZ-BXwIvxXe4LHiqVf6BLIBLxapS8SOy4DwDpkpenpKPITxwzqHK8hNymikhAIRakH83bmQ2otfRPiKN3k49UvxjbEwdNwZqR4rb-eXAXMcGt9tR4-YEtsz0c0jTNG7Q-b-0c55ijyb6xOgYtdkMOEb6ZOOG6mnqrTnERkcbN48t1WlFHCbndQrQ4-72EznudB_w7FCX5P7nj7vVb7a-_XW9ulozI3IZmdFlBUJIk0ELZVV0ZdfITHeykSrPWiW5yLUUXWkEcNG0SuVcmV1To2wqJZbk6z538m47Y4j1YIPBvtcjujnUoKQqZMWLLKHnb9AHN_sxva7OAAqZRChI1MWeMt6F4LGrJ2-H9LEaeL1zVUN9cJXYL4fEuRmw_U--yknAtz0QXm28k_YMyG2eSw</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2115810691</pqid></control><display><type>article</type><title>Non-iterative triple excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions</title><source>AIP Journals Complete</source><source>Alma/SFX Local Collection</source><creator>Jagau, Thomas-C.</creator><creatorcontrib>Jagau, Thomas-C.</creatorcontrib><description>The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) approximation on positions and widths of electronic resonances is investigated. To establish a method that accomplishes this task in an economical manner, several approaches proposed for the approximate treatment of triple excitations are reviewed with respect to their performance in the electron attachment (EA) variant of EOM-CC theory. The recently introduced EOM-CCSD(T)(a)* method [D. A. Matthews and J. F. Stanton, J. Chem. Phys. 145, 124102 (2016)], which includes non-iterative corrections to the reference and the target states, reliably reproduces vertical attachment energies from EOM-EA-CC calculations with single, double, and full triple excitations in contrast to schemes in which non-iterative corrections are applied only to the target states. Applications of EOM-EA-CCSD(T)(a)* augmented by a complex absorbing potential (CAP) to several temporary anions illustrate that shape resonances are well described by EOM-EA-CCSD, but that residual electron correlation often makes a non-negligible impact on their positions and widths. The positions of Feshbach resonances, on the other hand, are significantly improved when going from CAP-EOM-EA-CCSD to CAP-EOM-EA-CCSD(T)(a)*, but the correct energetic order of the relevant electronic states is still not achieved.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.5006374</identifier><identifier>PMID: 29331139</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Anions ; Clusters ; Electron attachment ; Electron states ; Electrons</subject><ispartof>The Journal of chemical physics, 2018-01, Vol.148 (2), p.024104-024104</ispartof><rights>Author(s)</rights><rights>2018 Author(s). Published by AIP Publishing.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c348t-ca671338c21d1675f6fb82af8b8942d98034a83f6c3103bd99409c034aae8b793</citedby><cites>FETCH-LOGICAL-c348t-ca671338c21d1675f6fb82af8b8942d98034a83f6c3103bd99409c034aae8b793</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/jcp/article-lookup/doi/10.1063/1.5006374$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>314,776,780,790,4498,27901,27902,76126</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/29331139$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Jagau, Thomas-C.</creatorcontrib><title>Non-iterative triple excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) approximation on positions and widths of electronic resonances is investigated. To establish a method that accomplishes this task in an economical manner, several approaches proposed for the approximate treatment of triple excitations are reviewed with respect to their performance in the electron attachment (EA) variant of EOM-CC theory. The recently introduced EOM-CCSD(T)(a)* method [D. A. Matthews and J. F. Stanton, J. Chem. Phys. 145, 124102 (2016)], which includes non-iterative corrections to the reference and the target states, reliably reproduces vertical attachment energies from EOM-EA-CC calculations with single, double, and full triple excitations in contrast to schemes in which non-iterative corrections are applied only to the target states. Applications of EOM-EA-CCSD(T)(a)* augmented by a complex absorbing potential (CAP) to several temporary anions illustrate that shape resonances are well described by EOM-EA-CCSD, but that residual electron correlation often makes a non-negligible impact on their positions and widths. The positions of Feshbach resonances, on the other hand, are significantly improved when going from CAP-EOM-EA-CCSD to CAP-EOM-EA-CCSD(T)(a)*, but the correct energetic order of the relevant electronic states is still not achieved.</description><subject>Anions</subject><subject>Clusters</subject><subject>Electron attachment</subject><subject>Electron states</subject><subject>Electrons</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp9kctO3DAUhq0KBNMpi75AZYlNqWTqE-diL9GoF6QRbGAdOc6JxiiJM7YD7YP0ffEwQxcsWFjHPv7OL1sfIZ-BXwIvxXe4LHiqVf6BLIBLxapS8SOy4DwDpkpenpKPITxwzqHK8hNymikhAIRakH83bmQ2otfRPiKN3k49UvxjbEwdNwZqR4rb-eXAXMcGt9tR4-YEtsz0c0jTNG7Q-b-0c55ijyb6xOgYtdkMOEb6ZOOG6mnqrTnERkcbN48t1WlFHCbndQrQ4-72EznudB_w7FCX5P7nj7vVb7a-_XW9ulozI3IZmdFlBUJIk0ELZVV0ZdfITHeykSrPWiW5yLUUXWkEcNG0SuVcmV1To2wqJZbk6z538m47Y4j1YIPBvtcjujnUoKQqZMWLLKHnb9AHN_sxva7OAAqZRChI1MWeMt6F4LGrJ2-H9LEaeL1zVUN9cJXYL4fEuRmw_U--yknAtz0QXm28k_YMyG2eSw</recordid><startdate>20180114</startdate><enddate>20180114</enddate><creator>Jagau, Thomas-C.</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20180114</creationdate><title>Non-iterative triple excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions</title><author>Jagau, Thomas-C.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c348t-ca671338c21d1675f6fb82af8b8942d98034a83f6c3103bd99409c034aae8b793</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Anions</topic><topic>Clusters</topic><topic>Electron attachment</topic><topic>Electron states</topic><topic>Electrons</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Jagau, Thomas-C.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Jagau, Thomas-C.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Non-iterative triple excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2018-01-14</date><risdate>2018</risdate><volume>148</volume><issue>2</issue><spage>024104</spage><epage>024104</epage><pages>024104-024104</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) approximation on positions and widths of electronic resonances is investigated. To establish a method that accomplishes this task in an economical manner, several approaches proposed for the approximate treatment of triple excitations are reviewed with respect to their performance in the electron attachment (EA) variant of EOM-CC theory. The recently introduced EOM-CCSD(T)(a)* method [D. A. Matthews and J. F. Stanton, J. Chem. Phys. 145, 124102 (2016)], which includes non-iterative corrections to the reference and the target states, reliably reproduces vertical attachment energies from EOM-EA-CC calculations with single, double, and full triple excitations in contrast to schemes in which non-iterative corrections are applied only to the target states. Applications of EOM-EA-CCSD(T)(a)* augmented by a complex absorbing potential (CAP) to several temporary anions illustrate that shape resonances are well described by EOM-EA-CCSD, but that residual electron correlation often makes a non-negligible impact on their positions and widths. The positions of Feshbach resonances, on the other hand, are significantly improved when going from CAP-EOM-EA-CCSD to CAP-EOM-EA-CCSD(T)(a)*, but the correct energetic order of the relevant electronic states is still not achieved.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>29331139</pmid><doi>10.1063/1.5006374</doi><tpages>9</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 2018-01, Vol.148 (2), p.024104-024104
issn 0021-9606
1089-7690
language eng
recordid cdi_pubmed_primary_29331139
source AIP Journals Complete; Alma/SFX Local Collection
subjects Anions
Clusters
Electron attachment
Electron states
Electrons
title Non-iterative triple excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-06T18%3A53%3A19IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_pubme&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Non-iterative%20triple%20excitations%20in%20equation-of-motion%20coupled-cluster%20theory%20for%20electron%20attachment%20with%20applications%20to%20bound%20and%20temporary%20anions&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Jagau,%20Thomas-C.&rft.date=2018-01-14&rft.volume=148&rft.issue=2&rft.spage=024104&rft.epage=024104&rft.pages=024104-024104&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/1.5006374&rft_dat=%3Cproquest_pubme%3E1989587052%3C/proquest_pubme%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2115810691&rft_id=info:pmid/29331139&rfr_iscdi=true