{"id":"https://openalex.org/W2160396274","doi":"https://doi.org/10.1002/jcc.23430","title":"Optimization of RI-MP2 Auxiliary Basis Functions for 6-31G** and 6-311G** Basis Sets for First-, Second-, and Third-Row Elements","display_name":"Optimization of RI-MP2 Auxiliary Basis Functions for 6-31G** and 6-311G** Basis Sets for First-, Second-, and Third-Row Elements","publication_year":2013,"publication_date":"2013-09-24","ids":{"openalex":"https://openalex.org/W2160396274","doi":"https://doi.org/10.1002/jcc.23430","mag":"2160396274","pmid":"https://pubmed.ncbi.nlm.nih.gov/24078462"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.23430","doi":"https://doi.org/10.1002/jcc.23430","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.23430","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"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/A5071689458","display_name":"Masato Tanaka","orcid":"https://orcid.org/0000-0003-0787-0335","observed_orcids":["https://orcid.org/0000-0003-0787-0335"]},"institutions":[{"id":"https://openalex.org/I113306721","display_name":"Hiroshima University","ror":"https://ror.org/03t78wx29","country_code":"JP","type":"education","lineage":["https://openalex.org/I113306721"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Masato Tanaka","raw_affiliation_strings":["Department of Earth and Planetary Systems Science, Graduate School of Science, Hiroshima University, Kagamiyama, Higashi-Hiroshima, 739-8526 Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Earth and Planetary Systems Science, Graduate School of Science, Hiroshima University, Kagamiyama, Higashi-Hiroshima, 739-8526 Japan","institution_ids":["https://openalex.org/I113306721"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026800059","display_name":"Michio Katouda","orcid":"https://orcid.org/0000-0001-7980-5386","observed_orcids":["https://orcid.org/0000-0001-7980-5386"]},"institutions":[{"id":"https://openalex.org/I4210110652","display_name":"RIKEN","ror":"https://ror.org/01sjwvz98","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210110652"]},{"id":"https://openalex.org/I4210129730","display_name":"RIKEN Center for Computational Science","ror":"https://ror.org/03r519674","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210110652","https://openalex.org/I4210129730"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Michio Katouda","raw_affiliation_strings":["Computational Molecular Science Research Team, RIKEN Advanced Institute for Computational Science, Minatojima-minami-machi, Cyuo-ku, Kobe, 650-0047 Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Molecular Science Research Team, RIKEN Advanced Institute for Computational Science, Minatojima-minami-machi, Cyuo-ku, Kobe, 650-0047 Japan","institution_ids":["https://openalex.org/I4210110652","https://openalex.org/I4210129730"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111516611","display_name":"Shigeru Nagase","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]},{"id":"https://openalex.org/I4405264583","display_name":"Fukui Institute for Fundamental Chemistry, Kyoto University","ror":"https://ror.org/02bqpgs53","country_code":"JP","type":"facility","lineage":["https://openalex.org/I22299242","https://openalex.org/I4405264583"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Shigeru Nagase","raw_affiliation_strings":["Fukui Institute for Fundamental Chemistry, Kyoto University, Takano-Nishihiraki-cho, Sakyo-ku, Kyoto, 606-8103 Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Fukui Institute for Fundamental Chemistry, Kyoto University, Takano-Nishihiraki-cho, Sakyo-ku, Kyoto, 606-8103 Japan","institution_ids":["https://openalex.org/I22299242","https://openalex.org/I4405264583"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5111516611"],"corresponding_institution_ids":["https://openalex.org/I22299242","https://openalex.org/I4405264583"],"apc_list":{"value":4520,"currency":"USD","value_usd":4520},"apc_paid":null,"fwci":0.9637,"has_fulltext":false,"cited_by_count":32,"citation_normalized_percentile":{"value":0.71035986,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":98},"biblio":{"volume":"34","issue":"29","first_page":"2568","last_page":"2575"},"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/T10523","display_name":"Atomic and Molecular Physics","score":0.0003000000142492354,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/ri-mp2","display_name":"RI-MP2","score":0.8989999890327454},{"id":"https://openalex.org/keywords/resolution-of-identity","display_name":"resolution of the identity","score":0.7509999871253967},{"id":"https://openalex.org/keywords/6-31g-basis-set","display_name":"6-31G* basis set","score":0.8669999837875366},{"id":"https://openalex.org/keywords/basis-set-optimization","display_name":"basis set optimization","score":0.49000000953674316}],"concepts":[{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.812588632106781},{"id":"https://openalex.org/C5917680","wikidata":"https://www.wikidata.org/wiki/Q2621825","display_name":"Basis function","level":2,"score":0.7456484436988831},{"id":"https://openalex.org/C150279259","wikidata":"https://www.wikidata.org/wiki/Q2886427","display_name":"STO-nG basis sets","level":5,"score":0.651067852973938},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.5253414511680603},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.5219019055366516},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.4410240352153778},{"id":"https://openalex.org/C41054515","wikidata":"https://www.wikidata.org/wiki/Q2000912","display_name":"Standard basis","level":2,"score":0.44087404012680054},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3613321781158447},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3471488356590271},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.32018887996673584},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2649537920951843},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.20442795753479004},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.20438313484191895},{"id":"https://openalex.org/C41455181","wikidata":"https://www.wikidata.org/wiki/Q1062109","display_name":"Complete active space","level":4,"score":0.1940479874610901},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.17593619227409363},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.15057384967803955},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.14957502484321594},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.13970500230789185},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.23430","doi":"https://doi.org/10.1002/jcc.23430","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.23430","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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"},{"id":"pmid:24078462","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24078462","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"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":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G6074164112","display_name":"Theoretical Study of Complex Electronic Systems Including d Electron : Fundamental Understanding and Prediction by New Electronic Structure Calculation Method for Large Systems","funder_award_id":"22000009","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"}],"funders":[{"id":"https://openalex.org/F4320334764","display_name":"Japan Society for the Promotion of Science","ror":"https://ror.org/00hhkn466"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W1974279334","https://openalex.org/W1979206729","https://openalex.org/W1979965731","https://openalex.org/W1981557776","https://openalex.org/W1981807278","https://openalex.org/W1983462489","https://openalex.org/W1997072717","https://openalex.org/W1998613997","https://openalex.org/W2006996926","https://openalex.org/W2021897702","https://openalex.org/W2022950330","https://openalex.org/W2027851340","https://openalex.org/W2028022118","https://openalex.org/W2029954080","https://openalex.org/W2033990154","https://openalex.org/W2044940178","https://openalex.org/W2046412723","https://openalex.org/W2055185634","https://openalex.org/W2061453852","https://openalex.org/W2064798852","https://openalex.org/W2072388452","https://openalex.org/W2080864929","https://openalex.org/W2082037815","https://openalex.org/W2082691688","https://openalex.org/W2085594733","https://openalex.org/W2088021409","https://openalex.org/W2119547517","https://openalex.org/W2120901082","https://openalex.org/W2125054186","https://openalex.org/W2127440814","https://openalex.org/W2132993981","https://openalex.org/W2147904547","https://openalex.org/W2155358697","https://openalex.org/W2164506971"],"related_works":["https://openalex.org/W4247559995","https://openalex.org/W1981807278","https://openalex.org/W2164506971","https://openalex.org/W2125054186","https://openalex.org/W2018924126","https://openalex.org/W2082037815","https://openalex.org/W2000721193","https://openalex.org/W2008200902","https://openalex.org/W2749810546","https://openalex.org/W2009596497"],"abstract_inverted_index":{"Auxiliary":[0],"basis":[1,28,42,63,79,93,100],"functions":[2,32,43,64,80,94],"for":[3,14,23,40,48,69,96],"second-order":[4],"M\u00f8ller-Plesset":[5],"perturbation":[6],"theory":[7],"with":[8,50,102],"resolution-of-identity":[9],"approximation":[10],"(RI-MP2)":[11],"are":[12,21,38],"developed":[13,61,77],"first-,":[15],"second-,":[16],"and":[17,26,67,72,88,98],"third-row":[18],"elements,":[19],"which":[20],"suitable":[22],"Pople-type":[24],"6-31G**":[25,97],"6-311G**":[27,99],"sets.":[29],"Atomic-centered":[30],"Gaussian":[31],"up":[33],"to":[34,44],"the":[35,51,60],"g-type":[36],"function":[37],"used":[39,95],"auxiliary":[41,62,78,92],"obtain":[45],"higher":[46],"accuracy":[47],"molecules":[49],"accurate":[52],"description":[53],"of":[54,59],"bonding":[55],"properties.":[56],"The":[57,76],"performance":[58],"were":[65],"tested":[66],"evaluated":[68],"114":[70],"small":[71],"23":[73],"large":[74],"molecules.":[75],"show":[81],"much":[82],"smaller":[83],"energy":[84],"differences":[85],"between":[86],"MP2":[87],"RI-MP2":[89],"than":[90],"other":[91],"sets":[101],"similar":[103],"computational":[104],"costs.":[105]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}
