{"id":"https://openalex.org/W7225834089","doi":"https://doi.org/10.48550/arxiv.2611.13483","title":"Coupled Cluster Simulations of Vibrational Circular Dichroism Spectra","display_name":"Coupled Cluster Simulations of Vibrational Circular Dichroism Spectra","publication_year":2026,"publication_date":"2026-11-10","ids":{"openalex":"https://openalex.org/W7225834089","doi":"https://doi.org/10.48550/arxiv.2611.13483"},"language":"en","primary_location":{"id":"doi:10.48550/arxiv.2611.13483","doi":"https://doi.org/10.48550/arxiv.2611.13483","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2611.13483","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.48550/arxiv.2611.13483","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5046036704","display_name":"T. Daniel Crawford","orcid":"https://orcid.org/0000-0002-7961-7016","observed_orcids":["https://orcid.org/0000-0002-7961-7016"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Crawford, T. Daniel","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136491239","display_name":"Aparna Krishnan","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Krishnan, Aparna","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5012089111","display_name":"Brendan M. Shumberger","orcid":"https://orcid.org/0009-0004-8350-1157","observed_orcids":["https://orcid.org/0009-0004-8350-1157"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Shumberger, Brendan M.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.6557999849319458,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.6557999849319458,"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":0.32199999690055847,"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":0.004100000020116568,"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":[],"concepts":[{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.5612000226974487},{"id":"https://openalex.org/C189010761","wikidata":"https://www.wikidata.org/wiki/Q7924663","display_name":"Vibrational circular dichroism","level":3,"score":0.5496000051498413},{"id":"https://openalex.org/C94940","wikidata":"https://www.wikidata.org/wiki/Q652941","display_name":"Hermitian matrix","level":2,"score":0.53329998254776},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.5184000134468079},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.48910000920295715},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.4862000048160553},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.4307999908924103},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.41600000858306885},{"id":"https://openalex.org/C29705727","wikidata":"https://www.wikidata.org/wiki/Q294562","display_name":"Polar","level":2,"score":0.4027000069618225},{"id":"https://openalex.org/C155281189","wikidata":"https://www.wikidata.org/wiki/Q3518150","display_name":"Tensor (intrinsic definition)","level":2,"score":0.4025000035762787},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.37290000915527344},{"id":"https://openalex.org/C177148314","wikidata":"https://www.wikidata.org/wiki/Q170084","display_name":"Generalization","level":2,"score":0.36660000681877136},{"id":"https://openalex.org/C177918212","wikidata":"https://www.wikidata.org/wiki/Q803623","display_name":"Perturbation (astronomy)","level":2,"score":0.35749998688697815},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.33329999446868896},{"id":"https://openalex.org/C5917680","wikidata":"https://www.wikidata.org/wiki/Q2621825","display_name":"Basis function","level":2,"score":0.3310000002384186},{"id":"https://openalex.org/C179254644","wikidata":"https://www.wikidata.org/wiki/Q13222844","display_name":"Moment (physics)","level":2,"score":0.30869999527931213},{"id":"https://openalex.org/C102519508","wikidata":"https://www.wikidata.org/wiki/Q6520159","display_name":"Fourier transform","level":2,"score":0.2989000082015991},{"id":"https://openalex.org/C40976572","wikidata":"https://www.wikidata.org/wiki/Q2330873","display_name":"Gauge (firearms)","level":2,"score":0.29840001463890076},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.29429998993873596},{"id":"https://openalex.org/C158693339","wikidata":"https://www.wikidata.org/wiki/Q190524","display_name":"Eigenvalues and eigenvectors","level":2,"score":0.2833999991416931},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2831999957561493},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.2816999852657318},{"id":"https://openalex.org/C198990423","wikidata":"https://www.wikidata.org/wiki/Q331882","display_name":"Transition dipole moment","level":3,"score":0.28040000796318054},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.2750999927520752},{"id":"https://openalex.org/C2777742833","wikidata":"https://www.wikidata.org/wiki/Q1964083","display_name":"Reciprocal","level":2,"score":0.2581999897956848},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.257099986076355}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.48550/arxiv.2611.13483","doi":"https://doi.org/10.48550/arxiv.2611.13483","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2611.13483","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"doi:10.48550/arxiv.2611.13483","doi":"https://doi.org/10.48550/arxiv.2611.13483","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2611.13483","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"We":[0,104,157],"report":[1],"the":[2,12,28,43,107,137,144,160,171,181],"first":[3],"simulations":[4],"of":[5,15,20,162],"vibrational":[6,30],"circular":[7],"dichroism":[8],"(VCD)":[9],"spectra":[10,133],"at":[11,136],"coupled-cluster":[13,68,138],"level":[14,142],"theory.":[16],"Using":[17],"a":[18,119,124,166],"generalization":[19],"Stephens's":[21,57],"pioneering":[22],"magnetic-field":[23],"perturbation":[24],"theory":[25],"framework":[26],"for":[27,42,59,118,134,170,183],"magnetic-dipole":[29],"transition":[31],"moment":[32],"to":[33,56,67],"biorthonormal":[34,72],"wave":[35,73],"functions,":[36],"we":[37],"have":[38,105],"derived":[39],"generalized":[40],"expressions":[41,58,66],"corresponding":[44],"atomic":[45,51,185],"axial":[46],"tensors":[47,53],"(AATs)":[48],"and":[49,70,75,95,128,140,154],"velocity-gauge":[50],"polar":[52],"that":[54,85,159],"collapse":[55],"real,":[60],"Hermitian":[61],"states.":[62],"Adapting":[63],"these":[64],"exact-state":[65],"left-":[69],"right-hand":[71],"functions":[74,164],"using":[76],"our":[77,113],"recently":[78],"developed":[79],"density-based":[80],"formulation":[81,117],"yields":[82,175],"compact":[83],"equations":[84],"involve":[86],"only":[87],"perturbed":[88],"ground-state":[89],"amplitudes,":[90],"as":[91,93],"well":[92],"unperturbed":[94],"perturbed,":[96],"unrelaxed":[97],"one-electron":[98],"densities;":[99],"two-electron-density":[100],"contributions":[101],"vanish":[102],"exactly.":[103],"validated":[106],"resulting":[108],"AATs":[109],"by":[110],"comparison":[111],"with":[112,143],"previous":[114],"configuration":[115],"interaction":[116],"two-electron":[120],"system,":[121],"size-intensivity":[122],"tests,":[123],"translational":[125],"sum":[126],"rule,":[127],"other":[129],"tests.":[130],"Simulated":[131],"VCD":[132],"(S)-3-chloro-1-butyne":[135],"singles":[139],"doubles":[141],"correlation-consistent":[145],"triple-zeta":[146],"basis":[147,168],"set":[148,169],"reveal":[149],"significant":[150],"discrepancies":[151],"between":[152],"length":[153],"velocity":[155],"gauges.":[156],"find":[158],"addition":[161],"large-exponent":[163],"via":[165],"core-valence":[167],"Hartree--Fock":[172],"reference":[173],"components":[174],"substantially":[176],"improved":[177],"gauge":[178],"invariance":[179],"without":[180],"need":[182],"gauge-including":[184],"orbitals.":[186]},"counts_by_year":[],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2026-11-12T00:00:00"}