{"id":"https://openalex.org/W1984136057","doi":"https://doi.org/10.1002/(sici)1096-987x(199903)20:4<443::aid-jcc5>3.0.co;2-b","title":"Is large-scaleab initio Hartree-Fock calculation chemically accurate? Toward improved calculation of biological molecule properties","display_name":"Is large-scaleab initio Hartree-Fock calculation chemically accurate? Toward improved calculation of biological molecule properties","publication_year":1999,"publication_date":"1999-03-01","ids":{"openalex":"https://openalex.org/W1984136057","doi":"https://doi.org/10.1002/(sici)1096-987x(199903)20:4<443::aid-jcc5>3.0.co;2-b","mag":"1984136057"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199903)20:4<443::aid-jcc5>3.0.co;2-b","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199903)20:4<443::aid-jcc5>3.0.co;2-b","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","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/A5040030752","display_name":"Hajime Takashima","orcid":"https://orcid.org/0000-0002-7436-040X"},"institutions":[{"id":"https://openalex.org/I144245601","display_name":"Taisho Pharmaceutical (Japan)","ror":"https://ror.org/033nw2736","country_code":"JP","type":"company","lineage":["https://openalex.org/I144245601"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Hajime Takashima","raw_affiliation_strings":["Medicinal Research Laboratories, Taisho Pharmaceutical Co., Ltd., 1-403 Yoshino-cho, Ohmiya, Saitama 330, Japan"],"affiliations":[{"raw_affiliation_string":"Medicinal Research Laboratories, Taisho Pharmaceutical Co., Ltd., 1-403 Yoshino-cho, Ohmiya, Saitama 330, Japan","institution_ids":["https://openalex.org/I144245601"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100872176","display_name":"Kunihiro Kitamura","orcid":null},"institutions":[{"id":"https://openalex.org/I144245601","display_name":"Taisho Pharmaceutical (Japan)","ror":"https://ror.org/033nw2736","country_code":"JP","type":"company","lineage":["https://openalex.org/I144245601"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kunihiro Kitamura","raw_affiliation_strings":["Medicinal Research Laboratories, Taisho Pharmaceutical Co., Ltd., 1-403 Yoshino-cho, Ohmiya, Saitama 330, Japan"],"affiliations":[{"raw_affiliation_string":"Medicinal Research Laboratories, Taisho Pharmaceutical Co., Ltd., 1-403 Yoshino-cho, Ohmiya, Saitama 330, Japan","institution_ids":["https://openalex.org/I144245601"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102353931","display_name":"Kazutoshi Tanabe","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kazutoshi Tanabe","raw_affiliation_strings":["National Institute of Materials and Chemical Reaction, Ibaraki, Japan"],"affiliations":[{"raw_affiliation_string":"National Institute of Materials and Chemical Reaction, Ibaraki, Japan","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110448427","display_name":"Umpei Nagashima","orcid":null},"institutions":[{"id":"https://openalex.org/I26120043","display_name":"Ochanomizu University","ror":"https://ror.org/03599d813","country_code":"JP","type":"education","lineage":["https://openalex.org/I26120043"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Umpei Nagashima","raw_affiliation_strings":["Department of Information Sciences, Faculty of Science, Ochanomizu University, Tokyo, Japan","National Institute of Materials and Chemical Reaction, Ibaraki, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Information Sciences, Faculty of Science, Ochanomizu University, Tokyo, Japan","institution_ids":["https://openalex.org/I26120043"]},{"raw_affiliation_string":"National Institute of Materials and Chemical Reaction, Ibaraki, Japan","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5040030752"],"corresponding_institution_ids":["https://openalex.org/I144245601"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.393,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.7892065,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"20","issue":"4","first_page":"443","last_page":"454"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9990000128746033,"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":0.9990000128746033,"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/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9977999925613403,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9937999844551086,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/basis","display_name":"Basis (linear algebra)","score":0.692947268486023},{"id":"https://openalex.org/keywords/matrix","display_name":"Matrix (chemical analysis)","score":0.6449716091156006},{"id":"https://openalex.org/keywords/hartree\u2013fock-method","display_name":"Hartree\u2013Fock method","score":0.6309167742729187},{"id":"https://openalex.org/keywords/fock-matrix","display_name":"Fock matrix","score":0.5434648394584656},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.5431470274925232},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.5251262784004211},{"id":"https://openalex.org/keywords/condition-number","display_name":"Condition number","score":0.4992337226867676},{"id":"https://openalex.org/keywords/numerical-analysis","display_name":"Numerical analysis","score":0.4771513342857361},{"id":"https://openalex.org/keywords/data-matrix","display_name":"Data Matrix","score":0.42282089591026306},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.38126999139785767},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.37074074149131775},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.34333980083465576},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.3387947976589203},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.27788615226745605},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.26787906885147095},{"id":"https://openalex.org/keywords/mathematical-analysis","display_name":"Mathematical analysis","score":0.2406381368637085},{"id":"https://openalex.org/keywords/eigenvalues-and-eigenvectors","display_name":"Eigenvalues and eigenvectors","score":0.1247020959854126},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.11165636777877808}],"concepts":[{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.692947268486023},{"id":"https://openalex.org/C106487976","wikidata":"https://www.wikidata.org/wiki/Q685816","display_name":"Matrix (chemical analysis)","level":2,"score":0.6449716091156006},{"id":"https://openalex.org/C113630233","wikidata":"https://www.wikidata.org/wiki/Q7879841","display_name":"Hartree\u2013Fock method","level":2,"score":0.6309167742729187},{"id":"https://openalex.org/C207113745","wikidata":"https://www.wikidata.org/wiki/Q2526030","display_name":"Fock matrix","level":3,"score":0.5434648394584656},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.5431470274925232},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.5251262784004211},{"id":"https://openalex.org/C84545080","wikidata":"https://www.wikidata.org/wiki/Q1147936","display_name":"Condition number","level":3,"score":0.4992337226867676},{"id":"https://openalex.org/C48753275","wikidata":"https://www.wikidata.org/wiki/Q11216","display_name":"Numerical analysis","level":2,"score":0.4771513342857361},{"id":"https://openalex.org/C2780985081","wikidata":"https://www.wikidata.org/wiki/Q676502","display_name":"Data Matrix","level":5,"score":0.42282089591026306},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.38126999139785767},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.37074074149131775},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.34333980083465576},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.3387947976589203},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.27788615226745605},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.26787906885147095},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.2406381368637085},{"id":"https://openalex.org/C158693339","wikidata":"https://www.wikidata.org/wiki/Q190524","display_name":"Eigenvalues and eigenvectors","level":2,"score":0.1247020959854126},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.11165636777877808},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.0},{"id":"https://openalex.org/C44465124","wikidata":"https://www.wikidata.org/wiki/Q713623","display_name":"Clade","level":4,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C193252679","wikidata":"https://www.wikidata.org/wiki/Q242125","display_name":"Phylogenetic tree","level":3,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199903)20:4<443::aid-jcc5>3.0.co;2-b","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199903)20:4<443::aid-jcc5>3.0.co;2-b","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.8999999761581421,"display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":16,"referenced_works":["https://openalex.org/W1963610986","https://openalex.org/W1966829314","https://openalex.org/W1968180944","https://openalex.org/W1975842468","https://openalex.org/W1986624837","https://openalex.org/W2000013386","https://openalex.org/W2002048114","https://openalex.org/W2002401010","https://openalex.org/W2010170813","https://openalex.org/W2022950330","https://openalex.org/W2042989377","https://openalex.org/W2086315197","https://openalex.org/W2170249130","https://openalex.org/W2313561370","https://openalex.org/W2492693090","https://openalex.org/W2951847805"],"related_works":["https://openalex.org/W2032514021","https://openalex.org/W2002401010","https://openalex.org/W1976566742","https://openalex.org/W2010170813","https://openalex.org/W1989538891","https://openalex.org/W2068492597","https://openalex.org/W1992947200","https://openalex.org/W4205235651","https://openalex.org/W1992319966","https://openalex.org/W1984136057"],"abstract_inverted_index":{"Numerical":[0],"errors":[1,65],"in":[2,6,84,104,126],"total":[3,14,43,111,136],"energy":[4,15,44,112,137],"values":[5,16,45],"large-scale":[7],"Hartree\u2013Fock":[8,85],"calculations":[9],"are":[10],"discussed.":[11],"To":[12],"obtain":[13],"within":[17,148],"chemical":[18,69,149,169,225],"accuracy,":[19,226],"0.01":[20],"kcal/mol,":[21],"stricter":[22],"numerical":[23,40,64,82,133,159,200,212],"accuracy":[24,41,70,83,150],"is":[25,219],"required":[26],"as":[27,38],"basis":[28,35,142,164],"size":[29,143,231],"increases.":[30],"In":[31],"molecules":[32,140],"with":[33,141,154,161,177,228],"10,000":[34,146],"sizes,":[36],"such":[37],"proteins,":[39],"for":[42,135],"must":[46],"be":[47],"retained":[48],"to":[49,55,60,221],"at":[50],"least":[51],"11":[52],"digits":[53],"(i.e.,":[54],"the":[56,68,78,90,94,105,110,116,127,132,155,158,182,203,211,215],"order":[57],"of":[58,63,81,93,97,139,172,214,232],"1.0D-10)":[59],"keep":[61],"accumulation":[62],"less":[66,223],"than":[67,145,168,202,224],"(0.01":[71,151],"kcal/mol).":[72],"With":[73],"this":[74],"criterion,":[75],"we":[76],"examined":[77],"sensitivity":[79],"analysis":[80],"calculation":[86,113,190],"by":[87,102],"uniformly":[88],"replacing":[89],"last":[91],"bit":[92],"mantissa":[95],"part":[96],"a":[98,122,229],"double-precision":[99],"real":[100],"number":[101],"zero":[103],"Fock":[106,117,128,174],"matrix":[107,118,129,175,230],"construction":[108],"step,":[109,114,131],"and":[115],"diagonalization":[119,217],"step.":[120],"Using":[121],"partial":[123,183],"summation":[124,184],"technique":[125,185],"generation":[130],"error":[134,160,213],"value":[138],"greater":[144],"was":[147,166],"kcal/mol),":[152],"whereas":[153],"conventional":[156,204],"method":[157],"several":[162],"thousand":[163],"sets":[165],"larger":[167],"accuracy.":[170],"Computation":[171],"one":[173],"element":[176],"parallel":[178,189],"machines":[179],"can":[180],"include":[181],"automatically,":[186],"so":[187],"that":[188,210],"yields":[191],"not":[192],"only":[193],"high-performance":[194],"computing":[195],"but":[196],"also":[197,208],"more":[198],"precise":[199],"solutions":[201],"sequential":[205],"algorithm.":[206],"We":[207],"found":[209],"Householder-QR":[216],"routine":[218],"equal":[220],"or":[222],"even":[227],"10,000.":[233],"\u00a91999":[234],"John":[235],"Wiley":[236],"&":[237],"Sons,":[238],"Inc.":[239],"J":[240],"Comput":[241],"Chem":[242],"20:":[243],"443\u2013454,":[244],"1999":[245]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}