A posteriori corrections to multireference limited configuration interaction based on a Brillouin–Wigner perturbative analysis
Identifieur interne : 001110 ( Istex/Corpus ); précédent : 001109; suivant : 001111A posteriori corrections to multireference limited configuration interaction based on a Brillouin–Wigner perturbative analysis
Auteurs : I. Hubac ; P. Mach ; S. WilsonSource :
- International Journal of Quantum Chemistry [ 0020-7608 ] ; 2002.
English descriptors
- Teeft :
- Algebraic approximation, Chem, Chem phys, Chem phys lett, Cisd, Cisd method, Coll czech chem commun, Correction, Correction terms, Corrections, Correlation effects, Davidson correction, Determinantal functions, Dihedral angle, Diimine molecule, Double excitations, Double replacement, Double replacements, Effective hamiltonian, Effective hamiltonian operator, Electron correlation, Exact energy, Exact wave function, Fourth order, Full interaction calculation, Ground state, Hamiltonian, Hamiltonian matrix, Hartree, Hilbert space, Hubac, Illustrative calculations, Interaction approach, Interaction method, International journal, Limited configuration interaction, Limited interaction, Limited interaction method, Linear combination, Lowest state, Mach, Masik, Matrix, Matrix elements, Model function, Multireference, Multireference case, Multireference interaction, Order summation, Perturbation, Perturbation theory, Perturbative analysis, Phys, Posteriori, Posteriori correction, Posteriori corrections, Present work, Quantum chem, Quantum chemistry, Reaction operator, Reference function, Reference space, Rigid rotation, Scale nonlinearly, Secular equation, Torsional angle, Unique determinants, Variation principle, Wave operator, Wiley periodicals.
Abstract
A new a posteriori correction to the method of limited configuration interaction is described that attempts to restore a linear scaling with particle number. The corrections are based on an analysis of the limited configuration interaction method in terms of the Brillouin–Wigner perturbation theory using a Lippmann–Schwinger‐like equation. The new correction procedure is general and, in this work, the application to the limited multireference configuration interaction approximation is considered in some detail. An illustrative application to the rigid rotation of the diimine molecule is presented and the results are compared with those obtained by employing Davidson‐like corrections and the corresponding full configuration interaction energies. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002
Url:
DOI: 10.1002/qua.10288
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ISTEX:B6738F4AF41E0098397B059F991E646DD0C73C46Le document en format XML
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Int J Quantum Chem, 2002</p></abstract><textClass><keywords xml:lang="en"><term xml:id="kwd1">electron correlation</term><term xml:id="kwd2">limited configuration interaction</term><term xml:id="kwd3">multireference configuration interaction</term><term xml:id="kwd4">Brillouin–Wigner perturbation theory</term><term xml:id="kwd5"><hi rend="italic">a posteriori</hi> corrections</term></keywords><keywords rend="articleCategory"><term>Theoretical and Computational Developments</term></keywords><keywords rend="tocHeading1"><term>Theoretical and Computational Developments</term></keywords></textClass><langUsage><language ident="en"></language></langUsage></profileDesc><revisionDesc><change when="2019-12-20" who="#istex" xml:id="pub2tei">formatting</change></revisionDesc></teiHeader></istex:fulltextTEI><json:item><extension>txt</extension><original>false</original><mimetype>text/plain</mimetype><uri>https://api.istex.fr/ark:/67375/WNG-BWB8N61W-R/fulltext.txt</uri></json:item></fulltext><metadata><istex:metadataXml wicri:clean="Wiley, elements deleted: body"><istex:xmlDeclaration>version="1.0" encoding="UTF-8" standalone="yes"</istex:xmlDeclaration><istex:document><component version="2.0" type="serialArticle" xml:lang="en"><header><publicationMeta level="product"><publisherInfo><publisherName>Wiley Subscription Services, Inc., A Wiley Company</publisherName><publisherLoc>New York</publisherLoc></publisherInfo><doi registered="yes">10.1002/(ISSN)1097-461X</doi><issn type="print">0020-7608</issn><issn type="electronic">1097-461X</issn><idGroup><id type="product" value="QUA"></id></idGroup><titleGroup><title type="main" xml:lang="en" sort="INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY">International Journal of Quantum Chemistry</title><title type="short">Int. 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Quantum Chem.</title></titleGroup></publicationMeta><publicationMeta level="part" position="40"><doi origin="wiley" registered="yes">10.1002/qua.v89:4</doi><titleGroup><title type="specialIssueTitle">Proceedings of the Sixth European Workshop on Quantum Systems In Chemistry and Physics</title></titleGroup><numberingGroup><numbering type="journalVolume" number="89">89</numbering><numbering type="journalIssue">4</numbering></numberingGroup><creators><creator xml:id="sped1" creatorRole="sponsoringEditor"><personName><givenNames>Yavor</givenNames><familyName>Delchev</familyName></personName></creator><creator xml:id="sped2" creatorRole="sponsoringEditor"><personName><givenNames>Jean</givenNames><familyName>Maruani</familyName></personName></creator><creator xml:id="sped3" creatorRole="sponsoringEditor"><personName><givenNames>Roy</givenNames><familyName>McWeeny</familyName></personName></creator><creator xml:id="sped4" creatorRole="sponsoringEditor"><personName><givenNames>Yves</givenNames><familyName>Smeyers</familyName></personName></creator><creator xml:id="sped5" creatorRole="sponsoringEditor"><personName><givenNames>Stephen</givenNames><familyName>Wilson</familyName></personName></creator></creators><coverDate startDate="2002">2002</coverDate></publicationMeta><publicationMeta level="unit" type="article" position="40" status="forIssue"><doi origin="wiley" registered="yes">10.1002/qua.10288</doi><idGroup><id type="unit" value="QUA10288"></id></idGroup><countGroup><count type="pageTotal" number="10"></count></countGroup><titleGroup><title type="articleCategory">Theoretical and Computational Developments</title><title type="tocHeading1">Theoretical and Computational Developments</title></titleGroup><copyright ownership="publisher">Copyright © 2002 Wiley Periodicals, Inc.</copyright><eventGroup><event type="manuscriptReceived" date="2001-09-30"></event><event type="manuscriptAccepted" date="2001-11-02"></event><event type="firstOnline" date="2002-06-17"></event><event type="publishedOnlineFinalForm" date="2002-07-29"></event><event type="publishedOnlineAcceptedOrEarlyUnpaginated" date="2002-06-17"></event><event type="xmlConverted" agent="Converter:JWSART34_TO_WML3G version:2.4.7 mode:FullText source:FullText result:FullText mathml2tex" date="2011-02-24"></event><event type="xmlConverted" agent="Converter:WILEY_ML3G_TO_WILEY_ML3GV2 version:3.8.8" date="2014-02-07"></event><event type="xmlConverted" agent="Converter:WML3G_To_WML3G version:4.1.7 mode:FullText,remove_FC" date="2014-10-24"></event></eventGroup><numberingGroup><numbering type="pageFirst">198</numbering><numbering type="pageLast">207</numbering></numberingGroup><correspondenceTo>Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, United Kingdom</correspondenceTo><linkGroup><link type="toTypesetVersion" href="file:QUA.QUA10288.pdf"></link></linkGroup></publicationMeta><contentMeta><countGroup><count type="figureTotal" number="2"></count><count type="tableTotal" number="1"></count><count type="referenceTotal" number="46"></count><count type="wordTotal" number="5200"></count></countGroup><titleGroup><title type="main" xml:lang="en"><i>A posteriori</i> corrections to multireference limited configuration interaction based on a Brillouin–Wigner perturbative analysis</title><title type="short" xml:lang="en"><fi>A Posteriori</fi> Corrections to Limited Configuration Interaction</title></titleGroup><creators><creator xml:id="au1" creatorRole="author" affiliationRef="#af1 #af2"><personName><givenNames>I.</givenNames><familyName>Hubac̆</familyName></personName></creator><creator xml:id="au2" creatorRole="author" affiliationRef="#af1"><personName><givenNames>P.</givenNames><familyName>Mach</familyName></personName></creator><creator xml:id="au3" creatorRole="author" affiliationRef="#af3" corresponding="yes"><personName><givenNames>S.</givenNames><familyName>Wilson</familyName></personName><contactDetails><email>swilson@rl.ac.uk</email></contactDetails></creator></creators><affiliationGroup><affiliation xml:id="af1" countryCode="SK" type="organization"><unparsedAffiliation>Department of Chemical Physics, Faculty of Mathematics and Physics, Comenius University, 842 15 Bratislava, Slovakia</unparsedAffiliation></affiliation><affiliation xml:id="af2" countryCode="CZ" type="organization"><unparsedAffiliation>Institute of Physics, Silesian University, 74601 Opava, Czech Republic</unparsedAffiliation></affiliation><affiliation xml:id="af3" countryCode="GB" type="organization"><unparsedAffiliation>Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, United Kingdom</unparsedAffiliation></affiliation></affiliationGroup><keywordGroup xml:lang="en" type="author"><keyword xml:id="kwd1">electron correlation</keyword><keyword xml:id="kwd2">limited configuration interaction</keyword><keyword xml:id="kwd3">multireference configuration interaction</keyword><keyword xml:id="kwd4">Brillouin–Wigner perturbation theory</keyword><keyword xml:id="kwd5"><i>a posteriori</i> corrections</keyword></keywordGroup><abstractGroup><abstract type="main" xml:lang="en"><title type="main">Abstract</title><p>A new <i>a posteriori</i> correction to the method of limited configuration interaction is described that attempts to restore a linear scaling with particle number. The corrections are based on an analysis of the limited configuration interaction method in terms of the Brillouin–Wigner perturbation theory using a Lippmann–Schwinger‐like equation. The new correction procedure is general and, in this work, the application to the limited multireference configuration interaction approximation is considered in some detail. An illustrative application to the rigid rotation of the diimine molecule is presented and the results are compared with those obtained by employing Davidson‐like corrections and the corresponding full configuration interaction energies. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002</p></abstract></abstractGroup></contentMeta></header></component></istex:document></istex:metadataXml><mods version="3.6"><titleInfo lang="en"><title>A posteriori corrections to multireference limited configuration interaction based on a Brillouin–Wigner perturbative analysis</title></titleInfo><titleInfo type="abbreviated" lang="en"><title>A Posteriori Corrections to Limited Configuration Interaction</title></titleInfo><titleInfo type="alternative" contentType="CDATA" lang="en"><title>A posteriori corrections to multireference limited configuration interaction based on a Brillouin–Wigner perturbative analysis</title></titleInfo><name type="personal"><namePart type="given">I.</namePart><namePart type="family">Hubac̆</namePart><affiliation>Department of Chemical Physics, Faculty of Mathematics and Physics, Comenius University, 842 15 Bratislava, Slovakia</affiliation><affiliation>Institute of Physics, Silesian University, 74601 Opava, Czech Republic</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">P.</namePart><namePart type="family">Mach</namePart><affiliation>Department of Chemical Physics, Faculty of Mathematics and Physics, Comenius University, 842 15 Bratislava, Slovakia</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">S.</namePart><namePart type="family">Wilson</namePart><affiliation>Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, United Kingdom</affiliation><affiliation>E-mail: swilson@rl.ac.uk</affiliation><affiliation>Correspondence address: Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, United Kingdom</affiliation><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="article" displayLabel="article" authority="ISTEX" authorityURI="https://content-type.data.istex.fr" valueURI="https://content-type.data.istex.fr/ark:/67375/XTP-6N5SZHKN-D">article</genre><originInfo><publisher>Wiley Subscription Services, Inc., A Wiley Company</publisher><place><placeTerm type="text">New York</placeTerm></place><dateIssued encoding="w3cdtf">2002</dateIssued><dateCaptured encoding="w3cdtf">2001-09-30</dateCaptured><dateValid encoding="w3cdtf">2001-11-02</dateValid><copyrightDate encoding="w3cdtf">2002</copyrightDate></originInfo><language><languageTerm type="code" authority="rfc3066">en</languageTerm><languageTerm type="code" authority="iso639-2b">eng</languageTerm></language><physicalDescription><extent unit="figures">2</extent><extent unit="tables">1</extent><extent unit="references">46</extent><extent unit="words">5200</extent></physicalDescription><abstract lang="en">A new a posteriori correction to the method of limited configuration interaction is described that attempts to restore a linear scaling with particle number. The corrections are based on an analysis of the limited configuration interaction method in terms of the Brillouin–Wigner perturbation theory using a Lippmann–Schwinger‐like equation. The new correction procedure is general and, in this work, the application to the limited multireference configuration interaction approximation is considered in some detail. An illustrative application to the rigid rotation of the diimine molecule is presented and the results are compared with those obtained by employing Davidson‐like corrections and the corresponding full configuration interaction energies. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002</abstract><subject lang="en"><genre>keywords</genre><topic>electron correlation</topic><topic>limited configuration interaction</topic><topic>multireference configuration interaction</topic><topic>Brillouin–Wigner perturbation theory</topic><topic>a posteriori corrections</topic></subject><relatedItem type="host"><titleInfo><title>International Journal of Quantum Chemistry</title></titleInfo><titleInfo type="abbreviated"><title>Int. J. Quantum Chem.</title></titleInfo><name type="personal"><namePart type="given">Yavor</namePart><namePart type="family">Delchev</namePart></name><name type="personal"><namePart type="given">Jean</namePart><namePart type="family">Maruani</namePart></name><name type="personal"><namePart type="given">Roy</namePart><namePart type="family">McWeeny</namePart></name><name type="personal"><namePart type="given">Yves</namePart><namePart type="family">Smeyers</namePart></name><name type="personal"><namePart type="given">Stephen</namePart><namePart type="family">Wilson</namePart></name><genre type="journal" authority="ISTEX" authorityURI="https://publication-type.data.istex.fr" valueURI="https://publication-type.data.istex.fr/ark:/67375/JMC-0GLKJH51-B">journal</genre><subject><genre>article-category</genre><topic>Theoretical and Computational Developments</topic><topic>Theoretical and Computational Developments</topic></subject><identifier type="ISSN">0020-7608</identifier><identifier type="eISSN">1097-461X</identifier><identifier type="DOI">10.1002/(ISSN)1097-461X</identifier><identifier type="PublisherID">QUA</identifier><part><date>2002</date><detail type="title"><title>Proceedings of the Sixth European Workshop on Quantum Systems In Chemistry and Physics</title></detail><detail type="volume"><caption>vol.</caption><number>89</number></detail><detail type="issue"><caption>no.</caption><number>4</number></detail><extent unit="pages"><start>198</start><end>207</end><total>10</total></extent></part></relatedItem><relatedItem type="references" displayLabel="cit1"><titleInfo><title>Karwowski, J.;Shavitt, I. 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