{"id":"https://openalex.org/W2164047553","doi":"https://doi.org/10.1039/b803577f","title":"Second-order M\u00f8ller\u2013Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory","display_name":"Second-order M\u00f8ller\u2013Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory","publication_year":2008,"publication_date":"2008-01-01","ids":{"openalex":"https://openalex.org/W2164047553","doi":"https://doi.org/10.1039/b803577f","mag":"2164047553","pmid":"https://pubmed.ncbi.nlm.nih.gov/18535720"},"language":"en","primary_location":{"id":"doi:10.1039/b803577f","doi":"https://doi.org/10.1039/b803577f","is_oa":false,"landing_page_url":"https://doi.org/10.1039/b803577f","pdf_url":null,"source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Chemistry Chemical Physics","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/A5011593621","display_name":"P\u00e5l Dahle","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I144648426","display_name":"Norwegian Computing Center","ror":"https://ror.org/02gm7te43","country_code":"NO","type":"nonprofit","lineage":["https://openalex.org/I144648426"]},{"id":"https://openalex.org/I184942183","display_name":"University of Oslo","ror":"https://ror.org/01xtthb56","country_code":"NO","type":"education","lineage":["https://openalex.org/I184942183"]}],"countries":["NO"],"is_corresponding":false,"raw_author_name":"P\u00e5l Dahle","raw_affiliation_strings":["Norwegian Computing Center, Gaustadall\u00e9en 23, NO-0314 Oslo, Norway","Department of Chemistry, University of Oslo, Box 1033, Blindern, NO-0315 Oslo, Norway"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Norwegian Computing Center, Gaustadall\u00e9en 23, NO-0314 Oslo, Norway","institution_ids":["https://openalex.org/I144648426"]},{"raw_affiliation_string":"Department of Chemistry, University of Oslo, Box 1033, Blindern, NO-0315 Oslo, Norway","institution_ids":["https://openalex.org/I184942183"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055371325","display_name":"Trygve Ulf Helgaker","orcid":"https://orcid.org/0000-0002-5032-8392","observed_orcids":["https://orcid.org/0000-0002-5032-8392"]},"institutions":[{"id":"https://openalex.org/I184942183","display_name":"University of Oslo","ror":"https://ror.org/01xtthb56","country_code":"NO","type":"education","lineage":["https://openalex.org/I184942183"]}],"countries":["NO"],"is_corresponding":true,"raw_author_name":"Trygve Helgaker","raw_affiliation_strings":["Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, Box 1033, Blindern, NO-0315 Oslo, Norway"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, Box 1033, Blindern, NO-0315 Oslo, Norway","institution_ids":["https://openalex.org/I184942183"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108503423","display_name":"Dan Jonsson","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I78037679","display_name":"UiT The Arctic University of Norway","ror":"https://ror.org/00wge5k78","country_code":"NO","type":"education","lineage":["https://openalex.org/I78037679"]}],"countries":["NO"],"is_corresponding":false,"raw_author_name":"Dan Jonsson","raw_affiliation_strings":["Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Troms\u00f8, NO-9037 Troms\u00f8, Norway"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Troms\u00f8, NO-9037 Troms\u00f8, Norway","institution_ids":["https://openalex.org/I78037679"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5035549040","display_name":"Peter R. Taylor","orcid":"https://orcid.org/0000-0002-3110-5361","observed_orcids":["https://orcid.org/0000-0002-3110-5361"]},"institutions":[{"id":"https://openalex.org/I39555362","display_name":"University of Warwick","ror":"https://ror.org/01a77tt86","country_code":"GB","type":"education","lineage":["https://openalex.org/I39555362"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Peter R. Taylor","raw_affiliation_strings":["Department of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry, United Kingdom","institution_ids":["https://openalex.org/I39555362"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5055371325"],"corresponding_institution_ids":["https://openalex.org/I184942183"],"apc_list":null,"apc_paid":null,"fwci":1.2102,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.78091657,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":95},"biblio":{"volume":"10","issue":"23","first_page":"3377","last_page":"3377"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9970999956130981,"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":0.9970999956130981,"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":0.0008999999845400453,"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":0.000699999975040555,"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/water-molecules","display_name":"water molecules","score":0.7820000052452087},{"id":"https://openalex.org/keywords/mp2-correlation-energy","display_name":"MP2 correlation energy","score":0.8930000066757202},{"id":"https://openalex.org/keywords/barrier-to-linearity","display_name":"barrier to linearity","score":0.7670000195503235},{"id":"https://openalex.org/keywords/correlation-energy","display_name":"correlation energy","score":0.3499999940395355},{"id":"https://openalex.org/keywords/gaussian-type-orbitals","display_name":"Gaussian-type orbitals","score":0.5649999976158142}],"concepts":[{"id":"https://openalex.org/C2779758233","wikidata":"https://www.wikidata.org/wiki/Q285895","display_name":"Geminal","level":2,"score":0.934872031211853},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.6932860016822815},{"id":"https://openalex.org/C3253136","wikidata":"https://www.wikidata.org/wiki/Q1074890","display_name":"M\u00f8ller\u2013Plesset perturbation theory","level":3,"score":0.6557462215423584},{"id":"https://openalex.org/C17137986","wikidata":"https://www.wikidata.org/wiki/Q215067","display_name":"Orthogonality","level":2,"score":0.5977950096130371},{"id":"https://openalex.org/C35052450","wikidata":"https://www.wikidata.org/wiki/Q2733663","display_name":"Electronic correlation","level":3,"score":0.5607988238334656},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.554424524307251},{"id":"https://openalex.org/C2777299769","wikidata":"https://www.wikidata.org/wiki/Q3707858","display_name":"Type (biology)","level":2,"score":0.5410045981407166},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5094793438911438},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4965282082557678},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.4445558190345764},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4440743029117584},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.4122336506843567},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3552347421646118},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3044058680534363},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.27497434616088867},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2284848392009735},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.20124295353889465},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.0917317271232605},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.08093217015266418},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","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":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004735","descriptor_name":"Energy Transfer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1039/b803577f","doi":"https://doi.org/10.1039/b803577f","is_oa":false,"landing_page_url":"https://doi.org/10.1039/b803577f","pdf_url":null,"source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Chemistry Chemical Physics","raw_type":"journal-article"},{"id":"pmid:18535720","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18535720","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":"Physical chemistry chemical physics : PCCP","raw_type":"Journal Article"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.712.1075","doi":null,"is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.712.1075","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://folk.uio.no/helgaker/reprints/PhysChemChemPhys_010_3377_2008.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":33,"referenced_works":["https://openalex.org/W1564892714","https://openalex.org/W1965854309","https://openalex.org/W1969471530","https://openalex.org/W1983262775","https://openalex.org/W1985011686","https://openalex.org/W1986350436","https://openalex.org/W1989436582","https://openalex.org/W1992718569","https://openalex.org/W1993268047","https://openalex.org/W1994917514","https://openalex.org/W1998399936","https://openalex.org/W1999947210","https://openalex.org/W2000888085","https://openalex.org/W2001854013","https://openalex.org/W2002770933","https://openalex.org/W2004023936","https://openalex.org/W2023848981","https://openalex.org/W2027392880","https://openalex.org/W2033094787","https://openalex.org/W2033824900","https://openalex.org/W2035096574","https://openalex.org/W2040938710","https://openalex.org/W2052543741","https://openalex.org/W2069006374","https://openalex.org/W2069572183","https://openalex.org/W2070292874","https://openalex.org/W2078386352","https://openalex.org/W2085148646","https://openalex.org/W2120080032","https://openalex.org/W2145093319","https://openalex.org/W2168352275","https://openalex.org/W3147960604","https://openalex.org/W4238111073"],"related_works":["https://openalex.org/W2115681722","https://openalex.org/W2004023936","https://openalex.org/W7096548205","https://openalex.org/W2023848981","https://openalex.org/W2009862105","https://openalex.org/W7099894791","https://openalex.org/W1989436582","https://openalex.org/W1983262775","https://openalex.org/W1993268047","https://openalex.org/W2052543741"],"abstract_inverted_index":{"The":[0],"Gaussian-type":[1,4],"orbital":[2,32,45],"and":[3,38],"geminal":[5],"(GGn)":[6],"model":[7,51,79,87,93],"is":[8,94],"applied":[9],"to":[10,29,35,43,101],"the":[11,15,49,58,63,77,85,91,99],"water":[12],"molecule,":[13],"at":[14],"level":[16],"of":[17,62,68,103,111],"second-order":[18],"M\u00f8ller-Plesset":[19],"(MP2)":[20],"theory.":[21],"In":[22,72],"GGn":[23],"theory,":[24],"correlation":[25,66,109],"factors":[26],"are":[27],"attached":[28],"all":[30,36,44],"doubly-occupied":[31,37],"pairs":[33,40,46],"(GG0),":[34],"singly-excited":[39],"(GG1),":[41],"or":[42],"(GG2).":[47],"Optimizing":[48],"GG2":[50,86],"using":[52],"a":[53],"weak-orthogonality":[54],"functional,":[55],"we":[56,105],"obtain":[57,106],"current":[59],"best":[60],"estimate":[61],"all-electron":[64],"MP2":[65,108],"energy":[67],"water,":[69,104],"-361.95":[70],"mE(h).":[71],"agreement":[73],"with":[74],"previous":[75],"observations,":[76],"GG1":[78],"performs":[80],"almost":[81],"as":[82,84],"well":[83],"(-361.26":[88],"mE(h)),":[89],"whereas":[90],"GG0":[92],"poorer":[95],"(-351.36":[96],"mE(h)).":[97],"For":[98],"barrier":[100],"linearity":[102],"an":[107],"contribution":[110],"-463":[112],"+/-":[113],"5":[114],"cm(-1).":[115]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}