{"id":"https://openalex.org/W2012400829","doi":"https://doi.org/10.1002/wcms.25","title":"Columbus\u2014a program system for advanced multireference theory calculations","display_name":"Columbus\u2014a program system for advanced multireference theory calculations","publication_year":2011,"publication_date":"2011-01-21","ids":{"openalex":"https://openalex.org/W2012400829","doi":"https://doi.org/10.1002/wcms.25","mag":"2012400829"},"language":"en","primary_location":{"id":"doi:10.1002/wcms.25","doi":"https://doi.org/10.1002/wcms.25","is_oa":false,"landing_page_url":"https://doi.org/10.1002/wcms.25","pdf_url":null,"source":{"id":"https://openalex.org/S136120998","display_name":"Wiley Interdisciplinary Reviews Computational Molecular Science","issn_l":"1759-0884","issn":["1759-0884","1759-0876"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","ki-jl-1","norway-1","poland-200","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"WIREs Computational Molecular Science","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W2012400829"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5063314829","display_name":"Hans Lischka","orcid":"https://orcid.org/0000-0002-5656-3975","observed_orcids":["https://orcid.org/0000-0002-5656-3975"]},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":true,"raw_author_name":"Hans Lischka","raw_affiliation_strings":["Institute for Theoretical Chemistry, University of Vienna, Vienna, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Theoretical Chemistry, University of Vienna, Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090337152","display_name":"Thomas M\u00fcller","orcid":"https://orcid.org/0000-0003-2951-6417","observed_orcids":["https://orcid.org/0000-0003-2951-6417"]},"institutions":[{"id":"https://openalex.org/I4405269544","display_name":"J\u00fclich Supercomputing Centre","ror":"https://ror.org/04g2j9721","country_code":"DE","type":"facility","lineage":["https://openalex.org/I4405269544"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Thomas M\u00fcller","raw_affiliation_strings":["Institute of Advanced Simulation, Ju\u0308lich Supercomputer Centre, Ju\u0308lich, Germany","Institute of Advanced Simulation, J\u00fclich Supercomputer Centre, J\u00fclich, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Advanced Simulation, Ju\u0308lich Supercomputer Centre, Ju\u0308lich, Germany","institution_ids":["https://openalex.org/I4405269544"]},{"raw_affiliation_string":"Institute of Advanced Simulation, J\u00fclich Supercomputer Centre, J\u00fclich, Germany","institution_ids":["https://openalex.org/I4405269544"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000064478","display_name":"P\u00e9ter G. Szalay","orcid":"https://orcid.org/0000-0003-1885-3557","observed_orcids":["https://orcid.org/0000-0003-1885-3557"]},"institutions":[{"id":"https://openalex.org/I106118109","display_name":"E\u00f6tv\u00f6s Lor\u00e1nd University","ror":"https://ror.org/01jsq2704","country_code":"HU","type":"education","lineage":["https://openalex.org/I106118109"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"P\u00e9ter G. Szalay","raw_affiliation_strings":["Laboratory for Theoretical Chemistry, Institute of Chemistry, Eo\u0308tvo\u0308s Lora\u0301nd University, Budapest, Hungary","Laboratory for Theoretical Chemistry, Institute of Chemistry, E\u00f6tv\u00f6s Lor\u00e1nd University, Budapest, Hungary"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory for Theoretical Chemistry, Institute of Chemistry, Eo\u0308tvo\u0308s Lora\u0301nd University, Budapest, Hungary","institution_ids":["https://openalex.org/I106118109"]},{"raw_affiliation_string":"Laboratory for Theoretical Chemistry, Institute of Chemistry, E\u00f6tv\u00f6s Lor\u00e1nd University, Budapest, Hungary","institution_ids":["https://openalex.org/I106118109"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088684314","display_name":"Isaiah Shavitt","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Isaiah Shavitt","raw_affiliation_strings":["Department of Chemistry, University of Illinois, Urbana, IL, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Illinois, Urbana, IL, USA","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058863384","display_name":"Russell M. Pitzer","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I52357470","display_name":"The Ohio State University","ror":"https://ror.org/00rs6vg23","country_code":"US","type":"education","lineage":["https://openalex.org/I52357470"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Russell M. Pitzer","raw_affiliation_strings":["Department of Chemistry, The Ohio State University, Columbus, OH, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, The Ohio State University, Columbus, OH, USA","institution_ids":["https://openalex.org/I52357470"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5044715847","display_name":"Ron L. Shepard","orcid":"https://orcid.org/0000-0002-0272-0824","observed_orcids":["https://orcid.org/0000-0002-0272-0824"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ron Shepard","raw_affiliation_strings":["Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL, USA","institution_ids":["https://openalex.org/I1282105669"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5063314829"],"corresponding_institution_ids":["https://openalex.org/I129774422"],"apc_list":{"value":5230,"currency":"USD","value_usd":5230},"apc_paid":null,"fwci":5.8209,"has_fulltext":false,"cited_by_count":218,"citation_normalized_percentile":{"value":0.97146749,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"1","issue":"2","first_page":"191","last_page":"199"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0003000000142492354,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.00019999999494757503,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/mcscf","display_name":"multiconfiguration self-consistent field","score":0.9330000281333923},{"id":"https://openalex.org/keywords/multireference-configuration-interaction","display_name":"multireference configuration interaction","score":0.8799999952316284},{"id":"https://openalex.org/keywords/analytic-energy-gradients","display_name":"analytic energy gradients","score":0.9509999752044678},{"id":"https://openalex.org/keywords/surface-crossing","display_name":"surface crossing","score":0.6079999804496765},{"id":"https://openalex.org/keywords/bond-breaking","display_name":"bond cleavage","score":0.6499999761581421},{"id":"https://openalex.org/keywords/electrostatic-embedding","display_name":"electrostatic embedding","score":0.890999972820282}],"concepts":[{"id":"https://openalex.org/C101848323","wikidata":"https://www.wikidata.org/wiki/Q1106636","display_name":"Multireference configuration interaction","level":4,"score":0.9223097562789917},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.6802470684051514},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.5330459475517273},{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.5320257544517517},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.5294166207313538},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.493618369102478},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.4632934331893921},{"id":"https://openalex.org/C186633575","wikidata":"https://www.wikidata.org/wiki/Q845060","display_name":"Maxima and minima","level":2,"score":0.45175448060035706},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.4291732907295227},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4160482883453369},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.4112558662891388},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.36351561546325684},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.353626549243927},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.3423258662223816},{"id":"https://openalex.org/C2777529809","wikidata":"https://www.wikidata.org/wiki/Q900672","display_name":"Configuration interaction","level":3,"score":0.272041916847229},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.19926568865776062},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1562439203262329},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.11126399040222168},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.08947193622589111},{"id":"https://openalex.org/C93275456","wikidata":"https://www.wikidata.org/wiki/Q756449","display_name":"Supramolecular chemistry","level":3,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/wcms.25","doi":"https://doi.org/10.1002/wcms.25","is_oa":false,"landing_page_url":"https://doi.org/10.1002/wcms.25","pdf_url":null,"source":{"id":"https://openalex.org/S136120998","display_name":"Wiley Interdisciplinary Reviews Computational Molecular Science","issn_l":"1759-0884","issn":["1759-0884","1759-0876"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","ki-jl-1","norway-1","poland-200","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"WIREs Computational Molecular Science","raw_type":"journal-article"},{"id":"pmh:oai:juser.fz-juelich.de:15675","doi":null,"is_oa":false,"landing_page_url":"https://juser.fz-juelich.de/search?p=id:%22PreJuSER-15675%22","pdf_url":null,"source":{"id":"https://openalex.org/S4306401090","display_name":"JuSER (Forschungszentrum J\u00fclich)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I171892758","host_organization_name":"Forschungszentrum J\u00fclich","host_organization_lineage":["https://openalex.org/I171892758"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Wiley Interdisciplinary Reviews: Computational Molecular Science 1, 191 - 199 (2011). doi:10.1002/wcms.25","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W31361460","https://openalex.org/W280808640","https://openalex.org/W1536141161","https://openalex.org/W1592052298","https://openalex.org/W1619064558","https://openalex.org/W1641063350","https://openalex.org/W1987547360","https://openalex.org/W1989983237","https://openalex.org/W1998874447","https://openalex.org/W2008704467","https://openalex.org/W2009596258","https://openalex.org/W2021377183","https://openalex.org/W2023339323","https://openalex.org/W2028618745","https://openalex.org/W2034005810","https://openalex.org/W2035352191","https://openalex.org/W2044491436","https://openalex.org/W2044843592","https://openalex.org/W2050177505","https://openalex.org/W2053751309","https://openalex.org/W2065182712","https://openalex.org/W2070355100","https://openalex.org/W2073566672","https://openalex.org/W2079304534","https://openalex.org/W2079604487","https://openalex.org/W2095487184","https://openalex.org/W2102221710","https://openalex.org/W2110152295","https://openalex.org/W2136939626","https://openalex.org/W2164017613","https://openalex.org/W2505458495","https://openalex.org/W2615628172"],"related_works":["https://openalex.org/W3015123639","https://openalex.org/W4412104802","https://openalex.org/W2029944860","https://openalex.org/W2110152295","https://openalex.org/W2070355100","https://openalex.org/W1998022181","https://openalex.org/W2142824046","https://openalex.org/W2478966216","https://openalex.org/W2053734019","https://openalex.org/W2084616364"],"abstract_inverted_index":{"Abstract":[0],"The":[1,31,165],"COLUMBUS":[2,57,181],"Program":[3],"System":[4],"allows":[5,74,132],"high\u2010level":[6],"quantum":[7,154,197],"chemical":[8,176,198],"calculations":[9,45,135,157],"based":[10],"on":[11,84],"the":[12,24,38,59,85,116,119,148],"multiconfiguration":[13],"self\u2010consistent":[14],"field,":[15],"multireference":[16,25,39,49],"configuration":[17,50],"interaction":[18,51],"with":[19,136,190],"singles":[20],"and":[21,23,43,65,80,98,177],"doubles,":[22],"averaged":[26],"quadratic":[27],"coupled":[28],"cluster":[29],"methods.":[30],"latter":[32],"method":[33],"includes":[34],"size\u2010consistency":[35],"corrections":[36],"at":[37],"level.":[40],"Nonrelativistic":[41],"(NR)":[42],"spin\u2013orbit":[44],"are":[46,90],"available":[47,162],"within":[48],"(MRCI).":[52],"A":[53,127],"prominent":[54],"feature":[55,73],"of":[56,61,77,93,106,118,144,174,186,195],"is":[58,221],"availability":[60],"analytic":[62,166],"energy":[63,94],"gradients":[64],"nonadiabatic":[66,171],"coupling":[67],"vectors":[68],"for":[69,158],"NR":[70],"MRCI.":[71],"This":[72,219],"efficient":[75],"optimization":[76],"stationary":[78],"points":[79],"surface":[81],"crossings":[82],"(minima":[83],"crossing":[86],"seam).":[87],"Typical":[88],"applications":[89],"systematic":[91],"surveys":[92],"surfaces":[95],"in":[96,163],"ground":[97],"excited":[99],"states":[100],"including":[101],"bond":[102],"breaking.":[103],"Wave":[104],"functions":[105,161],"practically":[107],"any":[108],"sophistication":[109],"can":[110,200],"be":[111,201],"constructed":[112],"limited":[113],"primarily":[114],"by":[115,124],"size":[117],"CI":[120,130],"expansion":[121],"rather":[122],"than":[123],"its":[125],"complexity.":[126],"massively":[128],"parallel":[129],"step":[131],"state\u2010of\u2010the":[133],"art":[134],"up":[137],"to":[138,153],"several":[139],"billion":[140],"configurations.":[141],"Electrostatic":[142],"embedding":[143],"point":[145],"charges":[146],"into":[147],"molecular":[149],"Hamiltonian":[150],"gives":[151],"access":[152],"mechanical/molecular":[155],"mechanics":[156],"all":[159],"wave":[160],"COLUMBUS.":[164],"gradient":[167],"modules":[168],"allow":[169],"on\u2010the\u2010fly":[170],"photodynamical":[172],"simulations":[173],"interesting":[175,196],"biological":[178],"problems.":[179],"Thus,":[180],"provides":[182],"a":[183,192],"wide":[184],"range":[185],"highly":[187],"sophisticated":[188],"tools":[189],"which":[191],"large":[193],"variety":[194],"problems":[199],"studied.":[202],"\u00a9":[203],"2011":[204,214],"John":[205],"Wiley":[206],"&":[207],"Sons,":[208],"Ltd.":[209],"WIREs":[210],"Comput":[211],"Mol":[212],"Sci":[213],"1":[215],"191\u2010199":[216],"DOI:":[217],"10.1002/wcms.25":[218],"article":[220],"categorized":[222],"under:":[223],"Software":[224],">":[225],"Quantum":[226],"Chemistry":[227]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":16},{"year":2024,"cited_by_count":19},{"year":2023,"cited_by_count":9},{"year":2022,"cited_by_count":13},{"year":2021,"cited_by_count":20},{"year":2020,"cited_by_count":18},{"year":2019,"cited_by_count":12},{"year":2018,"cited_by_count":14},{"year":2017,"cited_by_count":20},{"year":2016,"cited_by_count":13},{"year":2015,"cited_by_count":20},{"year":2014,"cited_by_count":25},{"year":2013,"cited_by_count":7},{"year":2012,"cited_by_count":5}],"updated_date":"2026-11-14T11:04:58.165337","created_date":"2016-06-24T00:00:00"}
