{"id":"https://openalex.org/W2080733702","doi":"https://doi.org/10.1002/(sici)1096-987x(199602)17:3<313::aid-jcc6>3.0.co;2-y","title":"Computational developments in generalized valence bond calculations","display_name":"Computational developments in generalized valence bond calculations","publication_year":1996,"publication_date":"1996-02-01","ids":{"openalex":"https://openalex.org/W2080733702","doi":"https://doi.org/10.1002/(sici)1096-987x(199602)17:3<313::aid-jcc6>3.0.co;2-y","mag":"2080733702"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199602)17:3<313::aid-jcc6>3.0.co;2-y","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199602)17:3<313::aid-jcc6>3.0.co;2-y","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/A5035450640","display_name":"Youliang Wang","orcid":"https://orcid.org/0000-0002-2613-3616"},"institutions":[{"id":"https://openalex.org/I130438778","display_name":"Memorial University of Newfoundland","ror":"https://ror.org/04haebc03","country_code":"CA","type":"education","lineage":["https://openalex.org/I130438778"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Youliang Wang","raw_affiliation_strings":["Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland, Canada A1B 3X7","Department of Chemistry, Memorial University of Newfoundland, St John's, Newfoundland, Canada A1B 3X7"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland, Canada A1B 3X7","institution_ids":["https://openalex.org/I130438778"]},{"raw_affiliation_string":"Department of Chemistry, Memorial University of Newfoundland, St John's, Newfoundland, Canada A1B 3X7","institution_ids":["https://openalex.org/I130438778"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5052274774","display_name":"Raymond A. Poirier","orcid":"https://orcid.org/0000-0002-8533-7846"},"institutions":[{"id":"https://openalex.org/I130438778","display_name":"Memorial University of Newfoundland","ror":"https://ror.org/04haebc03","country_code":"CA","type":"education","lineage":["https://openalex.org/I130438778"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Raymond A. Poirier","raw_affiliation_strings":["Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland, Canada A1B 3X7","Department of Chemistry, Memorial University of Newfoundland, St John's, Newfoundland, Canada A1B 3X7"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland, Canada A1B 3X7","institution_ids":["https://openalex.org/I130438778"]},{"raw_affiliation_string":"Department of Chemistry, Memorial University of Newfoundland, St John's, Newfoundland, Canada A1B 3X7","institution_ids":["https://openalex.org/I130438778"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5035450640"],"corresponding_institution_ids":["https://openalex.org/I130438778"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.70246762,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.6983282,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"17","issue":"3","first_page":"313","last_page":"325"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998000264167786,"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":0.9998000264167786,"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/T10612","display_name":"Magnetism in coordination complexes","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/valence-bond-theory","display_name":"Valence bond theory","score":0.8199942708015442},{"id":"https://openalex.org/keywords/modern-valence-bond-theory","display_name":"Modern valence bond theory","score":0.7472207546234131},{"id":"https://openalex.org/keywords/molecular-orbital-theory","display_name":"Molecular orbital theory","score":0.6745346784591675},{"id":"https://openalex.org/keywords/slater-type-orbital","display_name":"Slater-type orbital","score":0.6699384450912476},{"id":"https://openalex.org/keywords/generalized-valence-bond","display_name":"Generalized valence bond","score":0.6319714784622192},{"id":"https://openalex.org/keywords/linear-combination-of-atomic-orbitals","display_name":"Linear combination of atomic orbitals","score":0.6217849254608154},{"id":"https://openalex.org/keywords/molecular-orbital","display_name":"Molecular orbital","score":0.6138425469398499},{"id":"https://openalex.org/keywords/localized-molecular-orbitals","display_name":"Localized molecular orbitals","score":0.5963420271873474},{"id":"https://openalex.org/keywords/atomic-orbital","display_name":"Atomic orbital","score":0.5785477161407471},{"id":"https://openalex.org/keywords/orbital-hybridisation","display_name":"Orbital hybridisation","score":0.5209835171699524},{"id":"https://openalex.org/keywords/cubic-harmonic","display_name":"Cubic harmonic","score":0.4968149960041046},{"id":"https://openalex.org/keywords/molecular-orbital-diagram","display_name":"Molecular orbital diagram","score":0.4346679747104645},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4240502119064331},{"id":"https://openalex.org/keywords/sto-ng-basis-sets","display_name":"STO-nG basis sets","score":0.4131450653076172},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.37606266140937805},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2991681694984436},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.17031842470169067},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.10873866081237793}],"concepts":[{"id":"https://openalex.org/C178429038","wikidata":"https://www.wikidata.org/wiki/Q517973","display_name":"Valence bond theory","level":4,"score":0.8199942708015442},{"id":"https://openalex.org/C105538167","wikidata":"https://www.wikidata.org/wiki/Q6889087","display_name":"Modern valence bond theory","level":5,"score":0.7472207546234131},{"id":"https://openalex.org/C193772553","wikidata":"https://www.wikidata.org/wiki/Q898432","display_name":"Molecular orbital theory","level":4,"score":0.6745346784591675},{"id":"https://openalex.org/C80062241","wikidata":"https://www.wikidata.org/wiki/Q904125","display_name":"Slater-type orbital","level":5,"score":0.6699384450912476},{"id":"https://openalex.org/C156804444","wikidata":"https://www.wikidata.org/wiki/Q5532521","display_name":"Generalized valence bond","level":5,"score":0.6319714784622192},{"id":"https://openalex.org/C53848692","wikidata":"https://www.wikidata.org/wiki/Q900666","display_name":"Linear combination of atomic orbitals","level":4,"score":0.6217849254608154},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.6138425469398499},{"id":"https://openalex.org/C38823869","wikidata":"https://www.wikidata.org/wiki/Q6664649","display_name":"Localized molecular orbitals","level":5,"score":0.5963420271873474},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.5785477161407471},{"id":"https://openalex.org/C137969499","wikidata":"https://www.wikidata.org/wiki/Q274511","display_name":"Orbital hybridisation","level":5,"score":0.5209835171699524},{"id":"https://openalex.org/C50992991","wikidata":"https://www.wikidata.org/wiki/Q5192247","display_name":"Cubic harmonic","level":5,"score":0.4968149960041046},{"id":"https://openalex.org/C66562760","wikidata":"https://www.wikidata.org/wiki/Q2745189","display_name":"Molecular orbital diagram","level":5,"score":0.4346679747104645},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4240502119064331},{"id":"https://openalex.org/C150279259","wikidata":"https://www.wikidata.org/wiki/Q2886427","display_name":"STO-nG basis sets","level":5,"score":0.4131450653076172},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.37606266140937805},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2991681694984436},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.17031842470169067},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.10873866081237793}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199602)17:3<313::aid-jcc6>3.0.co;2-y","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199602)17:3<313::aid-jcc6>3.0.co;2-y","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":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320323319","display_name":"Memorial University of Newfoundland","ror":"https://ror.org/04haebc03"},{"id":"https://openalex.org/F4320332377","display_name":"Goddard Space Flight Center","ror":"https://ror.org/0171mag52"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W10827684","https://openalex.org/W1964372494","https://openalex.org/W1965495615","https://openalex.org/W1982572542","https://openalex.org/W1984573035","https://openalex.org/W1990108848","https://openalex.org/W1995751537","https://openalex.org/W2001290110","https://openalex.org/W2001568684","https://openalex.org/W2003376663","https://openalex.org/W2008353884","https://openalex.org/W2010987082","https://openalex.org/W2015685350","https://openalex.org/W2019137491","https://openalex.org/W2019472542","https://openalex.org/W2020187821","https://openalex.org/W2020917569","https://openalex.org/W2022008926","https://openalex.org/W2025917919","https://openalex.org/W2030595191","https://openalex.org/W2035821072","https://openalex.org/W2041536373","https://openalex.org/W2043930719","https://openalex.org/W2051963709","https://openalex.org/W2059882923","https://openalex.org/W2060299504","https://openalex.org/W2060924258","https://openalex.org/W2062340785","https://openalex.org/W2064262385","https://openalex.org/W2067433113","https://openalex.org/W2069027091","https://openalex.org/W2077457095","https://openalex.org/W2091987798","https://openalex.org/W2161486509","https://openalex.org/W2172360054","https://openalex.org/W2186049380","https://openalex.org/W2313614050","https://openalex.org/W2313836531","https://openalex.org/W2949163888","https://openalex.org/W2950693688","https://openalex.org/W2951472289","https://openalex.org/W2952395812","https://openalex.org/W2984501823"],"related_works":["https://openalex.org/W4245636024","https://openalex.org/W25127989","https://openalex.org/W4386782573","https://openalex.org/W2016405827","https://openalex.org/W2017618268","https://openalex.org/W2279844906","https://openalex.org/W1998611317","https://openalex.org/W2081533302","https://openalex.org/W1972205963","https://openalex.org/W4238934050"],"abstract_inverted_index":{"In":[0],"this":[1],"article":[2],"a":[3,51],"procedure":[4],"for":[5,9,41],"generating":[6],"starting":[7],"orbitals":[8,22,32,59],"generalized":[10],"valence":[11],"bond":[12],"(GVB)":[13],"calculations":[14],"is":[15,18,84],"presented.":[16],"This":[17],"achieved":[19],"by":[20,101],"selecting":[21],"which":[23,47,71,86],"correspond":[24],"to":[25,94],"specific":[26],"bonds":[27],"or":[28],"electron":[29],"pairs.":[30],"These":[31],"can":[33],"be":[34],"identified":[35],"from":[36],"the":[37,55,61,76],"localized":[38],"molecular":[39,58],"orbitals,":[40,46,92],"both":[42],"occupied":[43],"and":[44,96],"virtual":[45],"are":[48],"obtained":[49],"through":[50],"unitary":[52],"transformation":[53],"of":[54,75],"Hartree-Fock":[56],"canonical":[57],"using":[60],"Boys's":[62],"localization":[63],"method.":[64],"A":[65],"scheme":[66],"has":[67],"also":[68],"been":[69],"implemented":[70],"achieves":[72],"optimum":[73],"convergence":[74],"pairwise":[77],"orbital":[78],"optimization.":[79],"An":[80],"object-oriented":[81],"GVB":[82,91],"program":[83],"developed":[85],"automatically":[87],"generates":[88],"reliable":[89],"initial":[90],"leading":[93],"proper":[95],"fast":[97],"convergence.":[98],"\u00a9":[99],"1996":[100],"John":[102],"Wiley":[103],"&":[104],"Sons,":[105],"Inc.":[106]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}