{"id":"https://openalex.org/W7225243518","doi":"https://doi.org/10.26434/chemrxiv.15011647/v1","title":"Correlation-Energy Extrapolation within Shell-Nested Virtual Spaces","display_name":"Correlation-Energy Extrapolation within Shell-Nested Virtual Spaces","publication_year":2026,"publication_date":"2026-11-04","ids":{"openalex":"https://openalex.org/W7225243518","doi":"https://doi.org/10.26434/chemrxiv.15011647/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15011647/v1","doi":"https://doi.org/10.26434/chemrxiv.15011647/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15011647/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15011647/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15011647/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5061468896","display_name":"Dariusz W. Szczepanik","orcid":"https://orcid.org/0000-0002-2013-0617","observed_orcids":["https://orcid.org/0000-0002-2013-0617","https://orcid.org/0000-0002-0615-732X"]},"institutions":[{"id":"https://openalex.org/I126596746","display_name":"Jagiellonian University","ror":"https://ror.org/03bqmcz70","country_code":"PL","type":"education","lineage":["https://openalex.org/I126596746"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Dariusz W. Szczepanik","raw_affiliation_strings":["K. Gumi\u0144ski Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, Krak\u00f3w, Poland, 30-387"],"raw_orcid":"https://orcid.org/0000-0002-2013-0617","affiliations":[{"raw_affiliation_string":"K. Gumi\u0144ski Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, Krak\u00f3w, Poland, 30-387","institution_ids":["https://openalex.org/I126596746"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5061468896"],"corresponding_institution_ids":["https://openalex.org/I126596746"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"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":0.00019999999494757503,"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/atomic-natural-orbitals","display_name":"atomic natural orbitals","score":0.8960000276565552},{"id":"https://openalex.org/keywords/complete-basis-set-extrapolation","display_name":"basis set extrapolation","score":0.8489999771118164},{"id":"https://openalex.org/keywords/mp2","display_name":"MP2","score":0.6990000009536743},{"id":"https://openalex.org/keywords/ccsd","display_name":"CCSD","score":0.9860000014305115},{"id":"https://openalex.org/keywords/ccsd-t","display_name":"CCSD(T)","score":0.996999979019165},{"id":"https://openalex.org/keywords/diffuse-basis-sets","display_name":"diffuse basis sets","score":0.5870000123977661},{"id":"https://openalex.org/keywords/reaction-energy","display_name":"reaction energy","score":0.5210000276565552}],"concepts":[{"id":"https://openalex.org/C132459708","wikidata":"https://www.wikidata.org/wiki/Q744069","display_name":"Extrapolation","level":2,"score":0.8895000219345093},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.5178999900817871},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.44940000772476196},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.4178999960422516},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.384799987077713},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.3671000003814697},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.3603000044822693},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.352400004863739},{"id":"https://openalex.org/C2778112365","wikidata":"https://www.wikidata.org/wiki/Q3511065","display_name":"Sequence (biology)","level":2,"score":0.3499000072479248},{"id":"https://openalex.org/C2778408900","wikidata":"https://www.wikidata.org/wiki/Q1329258","display_name":"Cardinal number (linguistics)","level":2,"score":0.33629998564720154},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.32409998774528503},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3188999891281128},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.31790000200271606},{"id":"https://openalex.org/C31170391","wikidata":"https://www.wikidata.org/wiki/Q188619","display_name":"Hierarchy","level":2,"score":0.3174000084400177},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.30550000071525574},{"id":"https://openalex.org/C2776436953","wikidata":"https://www.wikidata.org/wiki/Q5163215","display_name":"Consistency (knowledge bases)","level":2,"score":0.2971999943256378},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.28859999775886536},{"id":"https://openalex.org/C117220453","wikidata":"https://www.wikidata.org/wiki/Q5172842","display_name":"Correlation","level":2,"score":0.28769999742507935},{"id":"https://openalex.org/C60478076","wikidata":"https://www.wikidata.org/wiki/Q3036835","display_name":"Reference data","level":2,"score":0.2872999906539917},{"id":"https://openalex.org/C2776175482","wikidata":"https://www.wikidata.org/wiki/Q1195816","display_name":"Transfer (computing)","level":2,"score":0.2863999903202057},{"id":"https://openalex.org/C2781052500","wikidata":"https://www.wikidata.org/wiki/Q2230313","display_name":"Shell (structure)","level":2,"score":0.28439998626708984},{"id":"https://openalex.org/C122383733","wikidata":"https://www.wikidata.org/wiki/Q865920","display_name":"Approximation error","level":2,"score":0.27379998564720154},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.273499995470047},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.26759999990463257},{"id":"https://openalex.org/C2779960059","wikidata":"https://www.wikidata.org/wiki/Q7113681","display_name":"Overhead (engineering)","level":2,"score":0.2637999951839447},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.25369998812675476}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15011647/v1","doi":"https://doi.org/10.26434/chemrxiv.15011647/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15011647/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15011647/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15011647/v1","doi":"https://doi.org/10.26434/chemrxiv.15011647/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15011647/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15011647/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320322650","display_name":"Narodowym Centrum Nauki","ror":"https://ror.org/03ha2q922"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7225243518.pdf","grobid_xml":"https://content.openalex.org/works/W7225243518.grobid-xml"},"referenced_works_count":1,"referenced_works":["https://openalex.org/W7223018702"],"related_works":["https://openalex.org/W7224402880","https://openalex.org/W2027884417","https://openalex.org/W2784692230","https://openalex.org/W7223018702","https://openalex.org/W2024052022","https://openalex.org/W2138750924","https://openalex.org/W2025658864","https://openalex.org/W4394581970","https://openalex.org/W2049032211","https://openalex.org/W2001854013"],"abstract_inverted_index":{"We":[0,70],"show":[1,157],"that":[2],"power-law":[3],"extrapolation":[4,191],"of":[5,15,41,81,119,176,185],"the":[6,36,45,49,53,74,86,105,109,123,136,141,145,149,159,177,183,198],"correlation":[7,163],"energy":[8],"can":[9],"be":[10],"carried":[11],"from":[12],"a":[13,19,57],"sequence":[14],"orbital":[16],"bases":[17],"into":[18],"shell":[20,187],"hierarchy":[21],"within":[22],"one":[23,63,67],"molecular":[24,79,190],"virtual":[25,29],"space.":[26],"In":[27,104],"shell-nested":[28],"spaces":[30],"(SNVS),":[31],"atomic":[32,186],"natural":[33],"orbitals":[34],"guide":[35],"radial":[37],"and":[38,44,72,83,89,95,139,154,165,192],"angular":[39],"content":[40],"successive":[42,199],"layers,":[43],"correlating-orbital":[46],"count":[47],"beyond":[48],"valence-virtual":[50,146],"space":[51,147],"replaces":[52],"cardinal":[54],"number":[55],"in":[56,66,144],"two-point":[58],"formula.":[59],"The":[60,152],"construction":[61],"uses":[62],"Hartree\u2013Fock":[64],"reference":[65],"parent":[68],"basis.":[69],"calibrate":[71],"cross-validate":[73],"formula":[75],"for":[76,122,130,189,197],"200":[77],"small":[78],"states":[80],"H":[82],"B\u2013F":[84],"at":[85],"MP2,":[87],"CCSD":[88,96,153],"CCSD(T)":[90,169],"levels,":[91],"then":[92],"test":[93],"MP2":[94,116],"transfer":[97],"without":[98],"refitting":[99],"on":[100,162],"40":[101],"larger":[102,124],"systems.":[103],"standard":[106],"ANO":[107],"family,":[108],"full":[110],"quadruple-zeta":[111],"layer":[112],"pair":[113],"gives":[114],"an":[115],"RMS":[117],"error":[118,166],"0.79":[120],"mEh":[121,129],"set,":[125],"compared":[126],"with":[127],"2.16":[128],"conventional":[131,178],"extrapolation.":[132],"Diffuse":[133],"augmentation":[134],"reduces":[135],"anion":[137],"bias,":[138],"placing":[140],"excess":[142],"functions":[143],"preserves":[148],"counting":[150],"variable.":[151],"reaction-energy":[155],"tests":[156],"how":[158],"benefits":[160],"depend":[161],"level":[164],"cancellation.":[167],"Measured":[168],"workflow":[170],"costs":[171],"are":[172],"comparable":[173],"to":[174],"those":[175],"pair.":[179],"These":[180],"results":[181],"demonstrate":[182],"usefulness":[184],"information":[188],"motivate":[193],"basis":[194],"sets":[195],"designed":[196],"SNVS":[200],"layers.":[201]},"counts_by_year":[],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2026-11-05T00:00:00"}
