{"id":"https://openalex.org/W2043716537","doi":"https://doi.org/10.1002/(sici)1096-987x(19970430)18:6<816::aid-jcc7>3.0.co;2-v","title":"Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalization","display_name":"Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalization","publication_year":1997,"publication_date":"1997-04-30","ids":{"openalex":"https://openalex.org/W2043716537","doi":"https://doi.org/10.1002/(sici)1096-987x(19970430)18:6<816::aid-jcc7>3.0.co;2-v","mag":"2043716537"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19970430)18:6<816::aid-jcc7>3.0.co;2-v","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970430)18:6<816::aid-jcc7>3.0.co;2-v","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/A5049705801","display_name":"Krzysztof Woli\u0144ski","orcid":"https://orcid.org/0000-0002-0093-4271"},"institutions":[{"id":"https://openalex.org/I78715868","display_name":"University of Arkansas at Fayetteville","ror":"https://ror.org/05jbt9m15","country_code":"US","type":"education","lineage":["https://openalex.org/I78715868"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Krzysztof Wolinski","raw_affiliation_strings":["Department of Chemistry and Biochemistry, The University of Arkansas, Fayetteville, Arkansas 72701"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, The University of Arkansas, Fayetteville, Arkansas 72701","institution_ids":["https://openalex.org/I78715868"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024663224","display_name":"Robert Haacke","orcid":null},"institutions":[{"id":"https://openalex.org/I78715868","display_name":"University of Arkansas at Fayetteville","ror":"https://ror.org/05jbt9m15","country_code":"US","type":"education","lineage":["https://openalex.org/I78715868"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Robert Haacke","raw_affiliation_strings":["Department of Chemistry and Biochemistry, The University of Arkansas, Fayetteville, Arkansas 72701"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, The University of Arkansas, Fayetteville, Arkansas 72701","institution_ids":["https://openalex.org/I78715868"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112443770","display_name":"James F. Hinton","orcid":null},"institutions":[{"id":"https://openalex.org/I78715868","display_name":"University of Arkansas at Fayetteville","ror":"https://ror.org/05jbt9m15","country_code":"US","type":"education","lineage":["https://openalex.org/I78715868"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"James F. Hinton","raw_affiliation_strings":["Department of Chemistry and Biochemistry, The University of Arkansas, Fayetteville, Arkansas 72701"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, The University of Arkansas, Fayetteville, Arkansas 72701","institution_ids":["https://openalex.org/I78715868"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5060032085","display_name":"P\u00e9ter Pulay","orcid":"https://orcid.org/0000-0003-4410-4373"},"institutions":[{"id":"https://openalex.org/I78715868","display_name":"University of Arkansas at Fayetteville","ror":"https://ror.org/05jbt9m15","country_code":"US","type":"education","lineage":["https://openalex.org/I78715868"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Peter Pulay","raw_affiliation_strings":["Department of Chemistry and Biochemistry, The University of Arkansas, Fayetteville, Arkansas 72701"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, The University of Arkansas, Fayetteville, Arkansas 72701","institution_ids":["https://openalex.org/I78715868"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5060032085"],"corresponding_institution_ids":["https://openalex.org/I78715868"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.2517,"has_fulltext":false,"cited_by_count":76,"citation_normalized_percentile":{"value":0.75984664,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"18","issue":"6","first_page":"816","last_page":"825"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":1.0,"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"}},"topics":[{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":1.0,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9983999729156494,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9965999722480774,"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/coupled-cluster","display_name":"Coupled cluster","score":0.6782678365707397},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.5664480924606323},{"id":"https://openalex.org/keywords/chemical-shift","display_name":"Chemical shift","score":0.509797990322113},{"id":"https://openalex.org/keywords/electromagnetic-shielding","display_name":"Electromagnetic shielding","score":0.46316397190093994},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.460310697555542},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.45115339756011963},{"id":"https://openalex.org/keywords/speedup","display_name":"Speedup","score":0.448102205991745},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.4219706952571869},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3786966800689697},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3656245470046997},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.3381044864654541},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3191721737384796},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2186974287033081},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.1250772774219513},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.107306569814682},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.08283022046089172}],"concepts":[{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.6782678365707397},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.5664480924606323},{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.509797990322113},{"id":"https://openalex.org/C2265751","wikidata":"https://www.wikidata.org/wiki/Q332007","display_name":"Electromagnetic shielding","level":2,"score":0.46316397190093994},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.460310697555542},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.45115339756011963},{"id":"https://openalex.org/C68339613","wikidata":"https://www.wikidata.org/wiki/Q1549489","display_name":"Speedup","level":2,"score":0.448102205991745},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.4219706952571869},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3786966800689697},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3656245470046997},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.3381044864654541},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3191721737384796},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2186974287033081},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1250772774219513},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.107306569814682},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.08283022046089172}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19970430)18:6<816::aid-jcc7>3.0.co;2-v","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970430)18:6<816::aid-jcc7>3.0.co;2-v","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/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":52,"referenced_works":["https://openalex.org/W14312467","https://openalex.org/W114168936","https://openalex.org/W1510921282","https://openalex.org/W1708984004","https://openalex.org/W1963610986","https://openalex.org/W1968037081","https://openalex.org/W1968398411","https://openalex.org/W1975708211","https://openalex.org/W1980618545","https://openalex.org/W1984549626","https://openalex.org/W1987130539","https://openalex.org/W1988045076","https://openalex.org/W1991061109","https://openalex.org/W1991149995","https://openalex.org/W1992933392","https://openalex.org/W2004225643","https://openalex.org/W2008829755","https://openalex.org/W2013183108","https://openalex.org/W2014826697","https://openalex.org/W2025262868","https://openalex.org/W2029228724","https://openalex.org/W2033142061","https://openalex.org/W2035204141","https://openalex.org/W2041538749","https://openalex.org/W2045214161","https://openalex.org/W2049843412","https://openalex.org/W2050471033","https://openalex.org/W2054164390","https://openalex.org/W2058953939","https://openalex.org/W2060657750","https://openalex.org/W2062974963","https://openalex.org/W2069006374","https://openalex.org/W2074425494","https://openalex.org/W2075530756","https://openalex.org/W2076912929","https://openalex.org/W2081301280","https://openalex.org/W2090663380","https://openalex.org/W2093498505","https://openalex.org/W2109665034","https://openalex.org/W2113358363","https://openalex.org/W2122991752","https://openalex.org/W2145760549","https://openalex.org/W2147068386","https://openalex.org/W2147303166","https://openalex.org/W2156115804","https://openalex.org/W2159767868","https://openalex.org/W2163052154","https://openalex.org/W2568342123","https://openalex.org/W4231889015","https://openalex.org/W4245417755","https://openalex.org/W4247100129","https://openalex.org/W4253115918"],"related_works":["https://openalex.org/W2058965144","https://openalex.org/W2164382479","https://openalex.org/W2146343568","https://openalex.org/W98480971","https://openalex.org/W2150291671","https://openalex.org/W2013643406","https://openalex.org/W2027972911","https://openalex.org/W2157978810","https://openalex.org/W2597809628","https://openalex.org/W3046370962"],"abstract_inverted_index":{"We":[0],"implemented":[1],"our":[2],"gauge-including":[3],"atomic":[4],"orbital":[5],"(GIAO)":[6],"NMR":[7,145],"chemical":[8],"shielding":[9],"program":[10,36,48],"on":[11],"a":[12,24,68,121],"workstation":[13],"cluster,":[14],"using":[15],"the":[16,45,72,80,85,88,125,129,141,144,151,158],"parallel":[17],"virtual":[18],"machine":[19],"(PVM)":[20],"message-passing":[21],"system.":[22],"On":[23],"modest":[25],"number":[26],"of":[27,49,75,87,128,136,140,143,157],"nodes,":[28],"we":[29],"achieved":[30],"close":[31],"to":[32,99],"linear":[33],"speedup.":[34],"This":[35],"is":[37,97,132,162],"characterized":[38],"by":[39,104,166],"several":[40,76],"novel":[41],"features.":[42],"It":[43],"uses":[44],"new":[46],"integral":[47,82,137],"Wolinski":[50],"that":[51,135],"calculates":[52],"integrals":[53],"in":[54,110,115,147],"vectorized":[55],"batches,":[56],"increases":[57],"efficiency,":[58],"and":[59],"simplifies":[60],"parallelization.":[61],"The":[62,92,106],"self-consistent":[63],"field":[64],"(SCF)":[65],"step":[66,131],"includes":[67],"multi-Fock":[69],"algorithm,":[70],"i.e.,":[71],"simultaneous":[73],"calculation":[74,142],"Fock":[77],"matrices":[78],"with":[79],"same":[81],"set,":[83],"increasing":[84],"efficiency":[86],"direct":[89],"SCF":[90,93,152],"procedure.":[91],"diagonalization":[94,130],"step,":[95],"which":[96],"difficult":[98],"parallelize,":[100],"has":[101],"been":[102],"replaced":[103],"pseudodiagonalization.":[105],"latter,":[107],"widely":[108],"used":[109],"semiempirical":[111],"programs,":[112],"becomes":[113],"important":[114],"ab":[116],"initio":[117],"type":[118],"calculations":[119],"above":[120],"certain":[122],"size,":[123],"because":[124],"ultimate":[126],"scaling":[127],"steeper":[133],"than":[134],"computation.":[138],"Examples":[139],"shieldings":[146],"large":[148],"systems":[149],"at":[150],"level":[153],"are":[154],"shown.":[155],"Parallelization":[156],"density":[159],"functional":[160],"code":[161],"underway.":[163],"\u00a9":[164],"1997":[165,177],"John":[167],"Wiley":[168],"&":[169],"Sons,":[170],"Inc.":[171],"J":[172],"Comput":[173],"Chem":[174],"18:":[175],"816\u2013825,":[176]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":8},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":1}],"updated_date":"2026-04-29T09:16:38.111599","created_date":"2025-10-10T00:00:00"}
