{"id":"https://openalex.org/W2332945657","doi":"https://doi.org/10.1021/ct200484e","title":"Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes","display_name":"Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes","publication_year":2011,"publication_date":"2011-10-17","ids":{"openalex":"https://openalex.org/W2332945657","doi":"https://doi.org/10.1021/ct200484e","mag":"2332945657","pmid":"https://pubmed.ncbi.nlm.nih.gov/26598338"},"language":"en","primary_location":{"id":"doi:10.1021/ct200484e","doi":"https://doi.org/10.1021/ct200484e","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ct200484e","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},"volume":null,"type":"article","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/A5024514490","display_name":"Ji\u0159\u00ed \u010cern\u00fd","orcid":"https://orcid.org/0000-0002-1969-9304","observed_orcids":["https://orcid.org/0000-0002-1969-9304"]},"institutions":[{"id":"https://openalex.org/I202391551","display_name":"Czech Academy of Sciences","ror":"https://ror.org/053avzc18","country_code":"CZ","type":"government","lineage":["https://openalex.org/I202391551"]},{"id":"https://openalex.org/I4210099114","display_name":"Czech Academy of Sciences, Institute of Biotechnology","ror":"https://ror.org/00wzqmx94","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210099114"]}],"countries":["CZ"],"is_corresponding":true,"raw_author_name":"Ji\u0159\u00ed \u010cern\u00fd","raw_affiliation_strings":["Institute of Biotechnology, Academy of Sciences of the Czech Republic, v. v. i., V\u00edde\u0148sk\u00e1 1083, 142 20 Praha 4, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Biotechnology, Academy of Sciences of the Czech Republic, v. v. i., V\u00edde\u0148sk\u00e1 1083, 142 20 Praha 4, Czech Republic","institution_ids":["https://openalex.org/I202391551","https://openalex.org/I4210099114"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041703401","display_name":"Michal Pito\u0148\u00e1k","orcid":"https://orcid.org/0000-0002-0601-9488","observed_orcids":["https://orcid.org/0000-0002-0601-9488"]},"institutions":[{"id":"https://openalex.org/I74788687","display_name":"Comenius University Bratislava","ror":"https://ror.org/0587ef340","country_code":"SK","type":"education","lineage":["https://openalex.org/I74788687"]}],"countries":["SK"],"is_corresponding":false,"raw_author_name":"Michal Pito\u0148\u00e1k","raw_affiliation_strings":["Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynsk\u00e1 Dolina, 842 15 Bratislava 4, Slovak Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynsk\u00e1 Dolina, 842 15 Bratislava 4, Slovak Republic","institution_ids":["https://openalex.org/I74788687"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031538800","display_name":"Kevin E. Riley","orcid":"https://orcid.org/0000-0003-2871-7727","observed_orcids":["https://orcid.org/0000-0003-2871-7727"]},"institutions":[{"id":"https://openalex.org/I202391551","display_name":"Czech Academy of Sciences","ror":"https://ror.org/053avzc18","country_code":"CZ","type":"government","lineage":["https://openalex.org/I202391551"]},{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Kevin E. Riley","raw_affiliation_strings":["Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v. v. i., Flemingovo n\u00e1m. 2, 166 10 Praha 6, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v. v. i., Flemingovo n\u00e1m. 2, 166 10 Praha 6, Czech Republic","institution_ids":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5012381676","display_name":"Pavel Hobza","orcid":"https://orcid.org/0000-0001-5292-6719","observed_orcids":["https://orcid.org/0000-0001-5292-6719"]},"institutions":[{"id":"https://openalex.org/I202391551","display_name":"Czech Academy of Sciences","ror":"https://ror.org/053avzc18","country_code":"CZ","type":"government","lineage":["https://openalex.org/I202391551"]},{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]},{"id":"https://openalex.org/I70703428","display_name":"Palack\u00fd University Olomouc","ror":"https://ror.org/04qxnmv42","country_code":"CZ","type":"education","lineage":["https://openalex.org/I70703428"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Pavel Hobza","raw_affiliation_strings":["Department of Physical Chemistry, Palack\u00fd University, 771 46 Olomouc, Czech Republic","Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v. v. i., Flemingovo n\u00e1m. 2, 166 10 Praha 6, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical Chemistry, Palack\u00fd University, 771 46 Olomouc, Czech Republic","institution_ids":["https://openalex.org/I70703428"]},{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v. v. i., Flemingovo n\u00e1m. 2, 166 10 Praha 6, Czech Republic","institution_ids":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5024514490"],"corresponding_institution_ids":["https://openalex.org/I202391551","https://openalex.org/I4210099114"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":1.7324,"has_fulltext":false,"cited_by_count":26,"citation_normalized_percentile":{"value":0.84758468,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"7","issue":"12","first_page":"3924","last_page":"3934"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9945999979972839,"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":0.9945999979972839,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.002099999925121665,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0007999999797903001,"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/complete-basis-set-extrapolation","display_name":"basis set extrapolation","score":0.9010000228881836},{"id":"https://openalex.org/keywords/geometric-optimization","display_name":"geometry optimization","score":0.6430000066757202},{"id":"https://openalex.org/keywords/non-covalent-complexes","display_name":"noncovalent complexes","score":0.9860000014305115},{"id":"https://openalex.org/keywords/counterpoise-correction","display_name":"counterpoise correction","score":0.9139999747276306},{"id":"https://openalex.org/keywords/mp2","display_name":"MP2","score":0.777999997138977},{"id":"https://openalex.org/keywords/mp3","display_name":"MP3","score":0.6919999718666077},{"id":"https://openalex.org/keywords/ccsd-t","display_name":"CCSD(T)","score":0.9810000061988831},{"id":"https://openalex.org/keywords/m06-2x","display_name":"M06-2X","score":0.8930000066757202},{"id":"https://openalex.org/keywords/basis-set-convergence","display_name":"basis set convergence","score":0.6840000152587891}],"concepts":[{"id":"https://openalex.org/C132459708","wikidata":"https://www.wikidata.org/wiki/Q744069","display_name":"Extrapolation","level":2,"score":0.8980548977851868},{"id":"https://openalex.org/C92664086","wikidata":"https://www.wikidata.org/wiki/Q4381739","display_name":"Counterpoise","level":4,"score":0.8690590858459473},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.8062965869903564},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.7416871786117554},{"id":"https://openalex.org/C2777303404","wikidata":"https://www.wikidata.org/wiki/Q759757","display_name":"Convergence (economics)","level":2,"score":0.6611490249633789},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5844550728797913},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5502814650535583},{"id":"https://openalex.org/C137277065","wikidata":"https://www.wikidata.org/wiki/Q2915446","display_name":"Non-covalent interactions","level":4,"score":0.46187424659729004},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.39047130942344666},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3830157220363617},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.3637179732322693},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.32214540243148804},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.26542896032333374},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.2637133002281189},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.24789708852767944},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2359047532081604},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.15404948592185974},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.15200963616371155},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.1474420130252838},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.12997746467590332},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.0},{"id":"https://openalex.org/C50522688","wikidata":"https://www.wikidata.org/wiki/Q189833","display_name":"Economic growth","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1021/ct200484e","doi":"https://doi.org/10.1021/ct200484e","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ct200484e","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},{"id":"pmid:26598338","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26598338","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 chemical theory and computation","raw_type":"Journal Article"},{"id":"pmh:oai:asep.lib.cas.cz:CavUnEpca/0373724","doi":null,"is_oa":false,"landing_page_url":"https://asep.lib.cas.cz/arl-cav/cs/vyzadani/?idx=cav_un_epca*0373724&repo=crepo1&key=86056954932","pdf_url":null,"source":{"id":"https://openalex.org/S7407055266","display_name":"ASEP","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.8999999761581421}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W320684908","https://openalex.org/W1966235871","https://openalex.org/W1966547781","https://openalex.org/W1971803965","https://openalex.org/W1983462489","https://openalex.org/W1996631133","https://openalex.org/W2023214325","https://openalex.org/W2026698968","https://openalex.org/W2027069367","https://openalex.org/W2027255486","https://openalex.org/W2028022118","https://openalex.org/W2056049824","https://openalex.org/W2056163557","https://openalex.org/W2060913460","https://openalex.org/W2063094389","https://openalex.org/W2066621311","https://openalex.org/W2068479188","https://openalex.org/W2069092298","https://openalex.org/W2074246207","https://openalex.org/W2111636521","https://openalex.org/W2113968471","https://openalex.org/W2117881918","https://openalex.org/W2124835719","https://openalex.org/W2139842482","https://openalex.org/W2149263134","https://openalex.org/W2155061479","https://openalex.org/W2160425716"],"related_works":["https://openalex.org/W7132022063","https://openalex.org/W7132216411","https://openalex.org/W7132473776","https://openalex.org/W2084379078","https://openalex.org/W7132482678","https://openalex.org/W2060221301","https://openalex.org/W2071028298","https://openalex.org/W1994513470","https://openalex.org/W1999545631","https://openalex.org/W1967599172"],"abstract_inverted_index":{"In":[0],"this":[1],"paper,":[2],"we":[3,50,75,164],"focus":[4],"on":[5],"the":[6,30,34,37,43,56,61,65,78,93,96,110,131,135,155,159,166,169,178,199,206,217,233,244,260,276],"performance":[7,94],"of":[8,23,25,33,36,60,67,95,112,123,143,151,168,177,180,227,246,278,291],"popular":[9],"WFT":[10],"(MP2,":[11],"MP2.5,":[12],"MP3,":[13],"SCS(MI)-MP2,":[14],"CCSD(T))":[15],"and":[16,71,102,128,172,201,211,214,221,235],"DFT":[17],"(M06-2X,":[18],"TPSS-D)":[19],"methods":[20],"in":[21,64,105,120,138,149,175],"optimizations":[22],"geometries":[24,39,193,257],"noncovalent":[26,83],"complexes.":[27],"Apart":[28],"from":[29],"straightforward":[31],"comparison":[32],"accuracy":[35,296],"resulting":[38],"with":[40,116,134,182],"respect":[41,183],"to":[42,54,87,140,184,231,243,255,259,265],"most":[44,57,195],"accurate,":[45],"computationally":[46],"affordable,":[47],"reference":[48],"method,":[49],"have":[51,76,91,189],"also":[52],"attempted":[53],"determine":[55,141],"efficient":[58],"utilization":[59],"information":[62],"contained":[63],"gradient":[66,251,262,284],"a":[68,117,121,240,266,282,288],"particular":[69,118],"method":[70,119],"basis":[72,107,126,185],"set.":[73],"Essentially,":[74],"transferred":[77],"ideas":[79],"successfully":[80],"used":[81,274],"for":[82,158,275],"interaction":[84,279],"energy":[85],"calculations":[86],"geometry":[88,157],"optimizations.":[89],"We":[90,188],"assessed":[92],"hybrid":[97,173,250,268,283],"gradients":[98,114,133,174,228],"(for":[99],"instance,":[100],"MP2":[101,212],"CCSD(T)":[103,192],"calculated":[104,115],"different":[106],"sets),":[108],"investigated":[109],"possibility":[111],"extrapolating":[113],"series":[122],"systematically":[124],"built":[125],"sets,":[127],"finally":[129,215],"compared":[130,165],"extrapolated":[132],"counterpoise(CP)-corrected":[136],"optimizations,":[137],"order":[139],"which":[142,270],"these":[144],"approaches":[145],"is":[146,272,297],"more":[147],"efficient,":[148],"terms":[150,176],"their":[152],"convergence":[153,181],"toward":[154],"CBS":[156],"respective":[160],"calculation":[161,277],"cost.":[162],"Further,":[163],"efficiency":[167],"CP-corrected,":[170],"extrapolated,":[171],"rate":[179],"set":[186,225],"size.":[187],"found":[190],"that":[191],"are":[194],"faithfully":[196],"reproduced":[197],"by":[198,205,216],"MP2.5":[200],"MP3":[202],"methods,":[203,213],"followed":[204],"comparably":[207],"well":[208],"performing":[209,219],"SCS(MI)-MP2":[210],"worst":[218],"DFT-D":[220],"M06":[222],"methods.":[223],"Basis":[224],"extrapolation":[226],"was":[229,253],"shown":[230,254],"improve":[232],"results":[234],"can":[236,286],"be":[237],"considered":[238],"as":[239],"low-cost":[241],"alternative":[242],"use":[245],"CP-corrected":[247],"gradients.":[248],"A":[249],"scheme":[252,285],"deliver":[256],"close":[258],"regular":[261],"reference.":[263],"Analogously":[264],"similar":[267],"scheme,":[269],"nowadays":[271],"routinely":[273],"energies,":[280],"such":[281],"save":[287],"huge":[289],"amount":[290],"computer":[292],"time,":[293],"when":[294],"high":[295],"desired.":[298]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":4}],"updated_date":"2026-10-29T09:56:32.521200","created_date":"2016-06-24T00:00:00"}