{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T07:46:53Z","timestamp":1782892013378,"version":"3.54.5"},"reference-count":117,"publisher":"Royal Society of Chemistry (RSC)","issue":"34","license":[{"start":{"date-parts":[[2022,8,7]],"date-time":"2022-08-07T00:00:00Z","timestamp":1659830400000},"content-version":"am","delay-in-days":583,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100001459","name":"Ministry of Education - Singapore","doi-asserted-by":"publisher","award":["R-143-000-A80-114"],"award-info":[{"award-number":["R-143-000-A80-114"]}],"id":[{"id":"10.13039\/501100001459","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001459","name":"Ministry of Education - Singapore","doi-asserted-by":"publisher","award":["R-143-000-A65-133"],"award-info":[{"award-number":["R-143-000-A65-133"]}],"id":[{"id":"10.13039\/501100001459","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>\n                    The linear vibronic coupling constants of the benzene radical cation and anion have been obtained with different levels of the\u00a0\n                    <jats:italic>GW<\/jats:italic>\n                    \u00a0approximation in conjunction with DFT with various exchange\u2013correlation functionals.\n                  <\/jats:p>","DOI":"10.1039\/d1cp02795f","type":"journal-article","created":{"date-parts":[[2021,8,6]],"date-time":"2021-08-06T22:24:34Z","timestamp":1628288674000},"page":"19054-19070","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Exploring vibronic coupling in the benzene radical cation and anion with different levels of the\n                    <i>GW<\/i>\n                    approximation"],"prefix":"10.1039","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3583-553X","authenticated-orcid":false,"given":"Zi Cheng","family":"Wong","sequence":"first","affiliation":[{"name":"Department of Chemistry, National University of Singapore, Block S8 Level 3, 3 Science Drive 3, 117543, Singapore"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5015-4225","authenticated-orcid":false,"given":"Liviu","family":"Ungur","sequence":"additional","affiliation":[{"name":"Department of Chemistry, National University of Singapore, Block S8 Level 3, 3 Science Drive 3, 117543, Singapore"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2021]]},"reference":[{"key":"D1CP02795F\/cit1","doi-asserted-by":"crossref","first-page":"2616","DOI":"10.1002\/cphc.201600243","volume":"17","author":"Mustroph","year":"2016","journal-title":"ChemPhysChem"},{"key":"D1CP02795F\/cit2","first-page":"660","volume-title":"Introduction to Computational Chemistry","author":"Jensen","year":"2016","unstructured":"F.Jensen , Introduction to Computational Chemistry , John Wiley & Sons, Inc. , 3rd edn, 2016 , p. 660"},{"key":"D1CP02795F\/cit3","first-page":"618","volume-title":"Essentials of Computational Chemistry: Theories and Models","author":"Cramer","year":"2004","unstructured":"C. J.Cramer , Essentials of Computational Chemistry: Theories and Models , John Wiley & Sons, Inc ., 2nd edn, 2004 , p. 618"},{"key":"D1CP02795F\/cit4","doi-asserted-by":"crossref","first-page":"168","DOI":"10.1126\/science.aan0693","volume":"357","author":"Rocklin","year":"2017","journal-title":"Science"},{"key":"D1CP02795F\/cit5","doi-asserted-by":"crossref","first-page":"1229","DOI":"10.1021\/acs.jctc.6b00967","volume":"13","author":"Shao","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit6","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-642-83479-0","volume-title":"Vibronic Interactions in Molecules and Crystals","author":"Bersuker","year":"1989","unstructured":"I. B.Bersuker and V. Z.Polinger , Vibronic Interactions in Molecules and Crystals , Springer-Verlag , Berlin, Heidelberg , 1989"},{"key":"D1CP02795F\/cit7","volume-title":"Vibronic coupling: The Interaction Between the Electronic and Nuclear Motions","author":"Fischer","year":"1984","unstructured":"G.Fischer , Vibronic coupling: The Interaction Between the Electronic and Nuclear Motions , Academic Press , 1984 , vol. 9"},{"key":"D1CP02795F\/cit8","doi-asserted-by":"crossref","first-page":"220","DOI":"10.1098\/rspa.1937.0142","volume":"161","author":"Jahn","year":"1937","journal-title":"Proc. R. Soc. London, Ser. A"},{"key":"D1CP02795F\/cit9","doi-asserted-by":"crossref","first-page":"8718","DOI":"10.1063\/1.464480","volume":"98","author":"Watts","year":"1993","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit10","doi-asserted-by":"crossref","first-page":"479","DOI":"10.1016\/S0009-2614(89)87395-6","volume":"157","author":"Raghavachari","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"D1CP02795F\/cit11","doi-asserted-by":"crossref","first-page":"1218","DOI":"10.1063\/1.462209","volume":"96","author":"Andersson","year":"1992","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit12","doi-asserted-by":"crossref","first-page":"5483","DOI":"10.1021\/j100377a012","volume":"94","author":"Andersson","year":"1990","journal-title":"J. Phys. Chem."},{"key":"D1CP02795F\/cit13","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1103\/RevModPhys.79.291","volume":"79","author":"Bartlett","year":"2007","journal-title":"Rev. Mod. Phys."},{"key":"D1CP02795F\/cit14","first-page":"1191","volume-title":"Coupled-cluster theory in quantum chemistry","author":"Bartlett","year":"2005","unstructured":"R. J.Bartlett , in Coupled-cluster theory in quantum chemistry , ed. C. E. Dykstra , G. Frenking , K. S. Kim and G. E. Scuseria , How and why coupled-cluster theory became the pre-eminent method in an ab initio quantum chemistry, Elsevier , Amsterdam , 2005 , pp. 1191\u20131221"},{"key":"D1CP02795F\/cit15","doi-asserted-by":"crossref","DOI":"10.1002\/9781119126171","volume-title":"Multiconfigurational Quantum Chemistry","author":"Roos","year":"2016","unstructured":"B. O.Roos , R.Lindh , P. \u00c5.Malmqvist , V.Veryazov and P.-O.Widmark , Multiconfigurational Quantum Chemistry , John Wiley & Sons, Inc ., 2016"},{"key":"D1CP02795F\/cit16","doi-asserted-by":"crossref","first-page":"3273","DOI":"10.1002\/qua.23052","volume":"111","author":"Pulay","year":"2011","journal-title":"Int. J. Quantum Chem."},{"key":"D1CP02795F\/cit17","doi-asserted-by":"crossref","first-page":"302","DOI":"10.1016\/j.trechm.2020.02.005","volume":"2","author":"Verma","year":"2020","journal-title":"Trends Chem."},{"key":"D1CP02795F\/cit18","doi-asserted-by":"crossref","first-page":"130901","DOI":"10.1063\/1.4963168","volume":"145","author":"Yu","year":"2016","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit19","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1021\/cr200107z","volume":"112","author":"Cohen","year":"2011","journal-title":"Chem. Rev."},{"key":"D1CP02795F\/cit20","doi-asserted-by":"crossref","first-page":"1969","DOI":"10.1021\/acs.jctc.7b01252","volume":"14","author":"Hait","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit21","doi-asserted-by":"crossref","first-page":"32184","DOI":"10.1039\/C7CP04913G","volume":"19","author":"Goerigk","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D1CP02795F\/cit22","doi-asserted-by":"crossref","first-page":"2315","DOI":"10.1080\/00268976.2017.1333644","volume":"115","author":"Mardirossian","year":"2017","journal-title":"Mol. Phys."},{"key":"D1CP02795F\/cit23","doi-asserted-by":"crossref","first-page":"024111","DOI":"10.1063\/1.4773016","volume":"138","author":"Teale","year":"2013","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit24","doi-asserted-by":"crossref","first-page":"49","DOI":"10.1126\/science.aah5975","volume":"355","author":"Medvedev","year":"2017","journal-title":"Science"},{"key":"D1CP02795F\/cit25","doi-asserted-by":"crossref","first-page":"2985","DOI":"10.1021\/acs.jctc.9b01294","volume":"16","author":"Kreppel","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit26","doi-asserted-by":"crossref","first-page":"1242","DOI":"10.1002\/jcc.26170","volume":"41","author":"Ottochian","year":"2020","journal-title":"J. Comput. Chem."},{"key":"D1CP02795F\/cit27","doi-asserted-by":"crossref","first-page":"377","DOI":"10.3389\/fchem.2019.00377","volume":"7","author":"Golze","year":"2019","journal-title":"Front. Chem."},{"key":"D1CP02795F\/cit28","first-page":"e1344","volume":"8","author":"Reining","year":"2017","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"D1CP02795F\/cit29","doi-asserted-by":"crossref","DOI":"10.1017\/CBO9781139050807","volume-title":"Interacting Electrons: Theory and Computational Approaches","author":"Martin","year":"2016","unstructured":"R. M.Martin , L.Reining and D. M.Ceperley , Interacting Electrons: Theory and Computational Approaches , Cambridge University Press , 2016"},{"key":"D1CP02795F\/cit30","doi-asserted-by":"crossref","first-page":"A796","DOI":"10.1103\/PhysRev.139.A796","volume":"139","author":"Hedin","year":"1965","journal-title":"Phys. Rev."},{"key":"D1CP02795F\/cit31","doi-asserted-by":"crossref","first-page":"5665","DOI":"10.1021\/acs.jctc.5b00453","volume":"11","author":"van Setten","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit32","doi-asserted-by":"crossref","first-page":"232","DOI":"10.1021\/ct300648t","volume":"9","author":"van Setten","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit33","doi-asserted-by":"crossref","first-page":"605","DOI":"10.1021\/acs.jctc.5b00873","volume":"12","author":"Gallandi","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit34","doi-asserted-by":"crossref","first-page":"5076","DOI":"10.1021\/acs.jctc.6b00774","volume":"12","author":"Caruso","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit35","doi-asserted-by":"crossref","first-page":"115103","DOI":"10.1103\/PhysRevB.83.115103","volume":"83","author":"Blase","year":"2011","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP02795F\/cit36","doi-asserted-by":"crossref","first-page":"115123","DOI":"10.1103\/PhysRevB.83.115123","volume":"83","author":"Faber","year":"2011","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP02795F\/cit37","doi-asserted-by":"crossref","first-page":"324","DOI":"10.1021\/ct300835h","volume":"9","author":"Bruneval","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit38","doi-asserted-by":"crossref","first-page":"2528","DOI":"10.1021\/acs.jctc.5b01238","volume":"12","author":"Kaplan","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit39","doi-asserted-by":"crossref","first-page":"235102","DOI":"10.1103\/PhysRevB.75.235102","volume":"75","author":"Shishkin","year":"2007","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP02795F\/cit40","doi-asserted-by":"crossref","first-page":"114105","DOI":"10.1063\/1.3089567","volume":"130","author":"Stan","year":"2009","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit41","doi-asserted-by":"crossref","first-page":"226402","DOI":"10.1103\/PhysRevLett.96.226402","volume":"96","author":"van Schilfgaarde","year":"2006","journal-title":"Phys. Rev. Lett."},{"key":"D1CP02795F\/cit42","doi-asserted-by":"crossref","first-page":"165106","DOI":"10.1103\/PhysRevB.76.165106","volume":"76","author":"Kotani","year":"2007","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP02795F\/cit43","doi-asserted-by":"crossref","first-page":"615","DOI":"10.1021\/acs.jctc.5b00871","volume":"12","author":"Knight","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit44","doi-asserted-by":"crossref","first-page":"2834","DOI":"10.1021\/acs.jctc.6b00163","volume":"12","author":"Rangel","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit45","doi-asserted-by":"crossref","first-page":"5391","DOI":"10.1021\/acs.jctc.5b00820","volume":"11","author":"Gallandi","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit46","doi-asserted-by":"crossref","first-page":"245127","DOI":"10.1103\/PhysRevB.86.245127","volume":"86","author":"Marom","year":"2012","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP02795F\/cit47","doi-asserted-by":"crossref","first-page":"064303","DOI":"10.1063\/5.0014753","volume":"153","author":"Wong","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit48","doi-asserted-by":"crossref","first-page":"186402","DOI":"10.1103\/PhysRevLett.122.186402","volume":"122","author":"Li","year":"2019","journal-title":"Phys. Rev. Lett."},{"key":"D1CP02795F\/cit49","doi-asserted-by":"crossref","first-page":"4564","DOI":"10.1021\/acs.jctc.9b00436","volume":"15","author":"Koval","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit50","doi-asserted-by":"crossref","first-page":"123008","DOI":"10.1088\/1367-2630\/aaf53f","volume":"20","author":"Karsai","year":"2018","journal-title":"New J. Phys."},{"key":"D1CP02795F\/cit51","doi-asserted-by":"crossref","first-page":"155109","DOI":"10.1103\/PhysRevB.91.155109","volume":"91","author":"Faber","year":"2015","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP02795F\/cit52","first-page":"021011","volume":"3","author":"Yin","year":"2013","journal-title":"Phys. Rev. X"},{"key":"D1CP02795F\/cit53","doi-asserted-by":"crossref","first-page":"7472","DOI":"10.1007\/s10853-012-6401-7","volume":"47","author":"Faber","year":"2012","journal-title":"J. Mater. Sci."},{"key":"D1CP02795F\/cit54","doi-asserted-by":"crossref","first-page":"155104","DOI":"10.1103\/PhysRevB.84.155104","volume":"84","author":"Faber","year":"2011","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP02795F\/cit55","doi-asserted-by":"crossref","first-page":"081406","DOI":"10.1103\/PhysRevB.78.081406","volume":"78","author":"Lazzeri","year":"2008","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP02795F\/cit56","doi-asserted-by":"crossref","first-page":"71","DOI":"10.1016\/j.comptc.2019.01.011","volume":"1150","author":"Scheit","year":"2019","journal-title":"Comput. Theor. Chem."},{"key":"D1CP02795F\/cit57","doi-asserted-by":"crossref","first-page":"1018","DOI":"10.1038\/s41467-017-01133-y","volume":"8","author":"Galbraith","year":"2017","journal-title":"Nat. Commun."},{"key":"D1CP02795F\/cit58","doi-asserted-by":"crossref","first-page":"064101","DOI":"10.1063\/1.2149376","volume":"124","author":"B\u00e2ldea","year":"2006","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit59","first-page":"199","volume-title":"Advances in Quantum Chemistry","author":"K\u00f6ppel","year":"2003","unstructured":"H.K\u00f6ppel , I.B\u00e2ldea and P. G.Szalay , Advances in Quantum Chemistry , Elsevier , 2003 , pp. 199\u2013217"},{"key":"D1CP02795F\/cit60","doi-asserted-by":"crossref","first-page":"2645","DOI":"10.1063\/1.1491397","volume":"117","author":"D\u00f6scher","year":"2002","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit61","doi-asserted-by":"crossref","first-page":"2657","DOI":"10.1063\/1.1491398","volume":"117","author":"K\u00f6ppel","year":"2002","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit62","doi-asserted-by":"crossref","first-page":"8587","DOI":"10.1063\/1.1691818","volume":"120","author":"Burrill","year":"2004","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit63","doi-asserted-by":"crossref","first-page":"9991","DOI":"10.1063\/1.1519006","volume":"117","author":"Johnson","year":"2002","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit64","doi-asserted-by":"crossref","first-page":"10001","DOI":"10.1063\/1.1519007","volume":"117","author":"Johnson","year":"2002","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit65","doi-asserted-by":"crossref","first-page":"10654","DOI":"10.1063\/1.1520531","volume":"117","author":"Applegate","year":"2002","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit66","doi-asserted-by":"crossref","first-page":"9532","DOI":"10.1021\/acs.jpca.0c08732","volume":"124","author":"Vidal","year":"2020","journal-title":"J. Phys. Chem. A"},{"key":"D1CP02795F\/cit67","doi-asserted-by":"crossref","first-page":"9524","DOI":"10.1021\/acs.jpca.0c08736","volume":"124","author":"Epshtein","year":"2020","journal-title":"J. Phys. Chem. A"},{"key":"D1CP02795F\/cit68","doi-asserted-by":"crossref","first-page":"4121","DOI":"10.1021\/acs.jpca.8b00292","volume":"122","author":"Tachikawa","year":"2018","journal-title":"J. Phys. Chem. A"},{"key":"D1CP02795F\/cit69","doi-asserted-by":"crossref","first-page":"93715","DOI":"10.1039\/C6RA21476B","volume":"6","author":"B\u00e2ldea","year":"2016","journal-title":"RSC Adv."},{"key":"D1CP02795F\/cit70","doi-asserted-by":"crossref","first-page":"10801","DOI":"10.1021\/jp206083j","volume":"115","author":"Gruden-Pavlovi\u0107","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"D1CP02795F\/cit71","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1063\/1.1577317","volume":"119","author":"Kwon","year":"2003","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit72","doi-asserted-by":"crossref","first-page":"3106","DOI":"10.1063\/1.1589731","volume":"119","author":"Deleuze","year":"2003","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit73","doi-asserted-by":"crossref","first-page":"24","DOI":"10.1039\/B108221C","volume":"4","author":"Bakker","year":"2002","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D1CP02795F\/cit74","doi-asserted-by":"crossref","first-page":"6275","DOI":"10.1063\/1.481272","volume":"112","author":"Fujii","year":"2000","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit75","doi-asserted-by":"crossref","first-page":"10550","DOI":"10.1063\/1.480407","volume":"111","author":"M\u00fcller-Dethlefs","year":"1999","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit76","doi-asserted-by":"crossref","first-page":"1703","DOI":"10.1063\/1.474526","volume":"107","author":"Goode","year":"1997","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit77","doi-asserted-by":"crossref","first-page":"1698","DOI":"10.1126\/science.271.5256.1698","volume":"271","author":"Lindner","year":"1996","journal-title":"Science"},{"key":"D1CP02795F\/cit78","doi-asserted-by":"crossref","first-page":"6032","DOI":"10.1021\/acs.jpclett.0c01505","volume":"11","author":"Brezina","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"key":"D1CP02795F\/cit79","doi-asserted-by":"crossref","first-page":"204304","DOI":"10.1063\/1.4921261","volume":"142","author":"Bazante","year":"2015","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit80","doi-asserted-by":"crossref","first-page":"084308","DOI":"10.1063\/1.2967182","volume":"129","author":"Hajgat\u00f3","year":"2008","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit81","doi-asserted-by":"crossref","first-page":"481","DOI":"10.1002\/qua.10195","volume":"88","author":"Beregovaya","year":"2002","journal-title":"Int. J. Quantum Chem."},{"key":"D1CP02795F\/cit82","doi-asserted-by":"crossref","first-page":"524","DOI":"10.1021\/jp003196y","volume":"105","author":"Rienstra-Kiracofe","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"D1CP02795F\/cit83","doi-asserted-by":"crossref","first-page":"154303","DOI":"10.1063\/1.2184317","volume":"124","author":"Tokunaga","year":"2006","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit84","first-page":"257","volume-title":"Advances in Quantum Chemistry","author":"Kato","year":"2003","unstructured":"T.Kato and K.Hirao , Advances in Quantum Chemistry , Elsevier , 2003 , pp. 257\u2013271"},{"key":"D1CP02795F\/cit85","doi-asserted-by":"crossref","first-page":"8592","DOI":"10.1063\/1.1409539","volume":"115","author":"Kato","year":"2001","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit86","doi-asserted-by":"crossref","first-page":"012501","DOI":"10.1103\/PhysRevA.72.012501","volume":"72","author":"Perebeinos","year":"2005","journal-title":"Phys. Rev. A: At., Mol., Opt. Phys."},{"key":"D1CP02795F\/cit87","doi-asserted-by":"crossref","first-page":"024314","DOI":"10.1063\/1.2150816","volume":"124","author":"Sato","year":"2006","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit88","doi-asserted-by":"crossref","first-page":"315","DOI":"10.1111\/j.1751-1097.1977.tb06918.x","volume":"25","author":"Azumi","year":"1977","journal-title":"Photochem. Photobiol."},{"key":"D1CP02795F\/cit89","doi-asserted-by":"crossref","first-page":"389","DOI":"10.1021\/j100796a043","volume":"67","author":"Liehr","year":"1963","journal-title":"J. Phys. Chem."},{"key":"D1CP02795F\/cit90","volume-title":"Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory","author":"Szabo","year":"1996","unstructured":"A.Szabo and N. S.Ostlund , Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory , Dover Publications, Inc ., New York , 1996"},{"key":"D1CP02795F\/cit91","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1021\/acs.chemrev.0c00718","volume":"121","author":"Bersuker","year":"2020","journal-title":"Chem. Rev."},{"key":"D1CP02795F\/cit92","doi-asserted-by":"crossref","first-page":"1067","DOI":"10.1021\/cr0004411","volume":"101","author":"Bersuker","year":"2001","journal-title":"Chem. Rev."},{"key":"D1CP02795F\/cit93","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-642-80021-4","volume-title":"Group Theory and Its Applications in Physics","author":"Inui","year":"1990","unstructured":"T.Inui , Y.Tanabe and Y.Onodera , Group Theory and Its Applications in Physics , Springer-Verlag , Berlin, Heidelberg , 1990"},{"key":"D1CP02795F\/cit94","volume-title":"Point-Group Theory Tables","author":"Altmann","year":"2011","unstructured":"S. L.Altmann and P.Herzig , Point-Group Theory Tables , Clarendon Press , Oxford , 2nd edn, 2011"},{"key":"D1CP02795F\/cit95","doi-asserted-by":"crossref","first-page":"260","DOI":"10.1002\/(SICI)1096-987X(19970130)18:2<260::AID-JCC10>3.0.CO;2-M","volume":"18","author":"Bersuker","year":"1997","journal-title":"J. Comput. Chem."},{"key":"D1CP02795F\/cit96","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit97","doi-asserted-by":"crossref","first-page":"11623","DOI":"10.1021\/j100096a001","volume":"98","author":"Stephens","year":"1994","journal-title":"J. Phys. Chem."},{"key":"D1CP02795F\/cit98","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D1CP02795F\/cit100","doi-asserted-by":"crossref","first-page":"149","DOI":"10.1016\/j.cpc.2016.06.019","volume":"208","author":"Bruneval","year":"2016","journal-title":"Comput. Phys. Commun."},{"key":"D1CP02795F\/cit101","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"Becke","year":"1988","journal-title":"Phys. Rev. A: At., Mol., Opt. Phys."},{"key":"D1CP02795F\/cit102","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP02795F\/cit103","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","volume":"393","author":"Yanai","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"D1CP02795F\/cit104","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1016\/j.jphotochem.2012.03.003","volume":"235","author":"Okuno","year":"2012","journal-title":"J. Photochem. Photobiol., A"},{"key":"D1CP02795F\/cit105","doi-asserted-by":"crossref","first-page":"4962","DOI":"10.1021\/acs.jctc.7b00557","volume":"13","author":"Bois","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit106","doi-asserted-by":"crossref","first-page":"1057","DOI":"10.1039\/b515623h","volume":"8","author":"Weigend","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D1CP02795F\/cit107","doi-asserted-by":"crossref","first-page":"11011","DOI":"10.1002\/anie.201611308","volume":"56","author":"Mata","year":"2017","journal-title":"Angew. Chem., Int. Ed."},{"key":"D1CP02795F\/cit108","doi-asserted-by":"crossref","first-page":"4399","DOI":"10.1021\/acs.jctc.0c00433","volume":"16","author":"Bruneval","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit109","doi-asserted-by":"crossref","first-page":"1895","DOI":"10.1021\/acs.jctc.7b00952","volume":"14","author":"Govoni","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit110","doi-asserted-by":"crossref","first-page":"3623","DOI":"10.1021\/acs.jctc.6b00380","volume":"12","author":"Wilhelm","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit111","doi-asserted-by":"crossref","first-page":"635","DOI":"10.1021\/acs.jctc.6b01150","volume":"13","author":"Maggio","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit112","first-page":"96","volume":"34","author":"Galitskii","year":"1958","journal-title":"J. Exp. Theor. Phys."},{"key":"D1CP02795F\/cit113","volume-title":"NIST Computational Chemistry Comparison and Benchmark Database","author":"Johnson","year":"1999","unstructured":"R. D.Johnson , NIST Computational Chemistry Comparison and Benchmark Database , 1999 , https:\/\/cccbdb.nist.gov"},{"key":"D1CP02795F\/cit114","doi-asserted-by":"crossref","first-page":"10382","DOI":"10.1063\/1.1416176","volume":"115","author":"Stanton","year":"2001","journal-title":"J. Chem. Phys."},{"key":"D1CP02795F\/cit115","doi-asserted-by":"crossref","first-page":"2126","DOI":"10.1021\/acs.jctc.0c01264","volume":"17","author":"Bruneval","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit116","doi-asserted-by":"crossref","first-page":"4069","DOI":"10.1021\/acs.jctc.9b00333","volume":"15","author":"Bruneval","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP02795F\/cit117","doi-asserted-by":"crossref","first-page":"3536","DOI":"10.1021\/acs.jpclett.0c00460","volume":"11","author":"Loos","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"key":"D1CP02795F\/cit118","doi-asserted-by":"crossref","first-page":"191","DOI":"10.1021\/acs.jctc.0c00896","volume":"17","author":"Berger","year":"2020","journal-title":"J. Chem. Theory Comput."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2021\/CP\/D1CP02795F","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T05:55:16Z","timestamp":1782885316000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/23\/34\/19054-19070\/721747"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021]]},"references-count":117,"journal-issue":{"issue":"34","published-print":{"date-parts":[[2021,9,1]]}},"URL":"https:\/\/doi.org\/10.1039\/d1cp02795f","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021]]}}}