{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,5,19]],"date-time":"2025-05-19T13:48:33Z","timestamp":1747662513223,"version":"3.40.5"},"reference-count":63,"publisher":"Wiley","issue":"31","license":[{"start":{"date-parts":[[2024,9,1]],"date-time":"2024-09-01T00:00:00Z","timestamp":1725148800000},"content-version":"am","delay-in-days":366,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#am"},{"start":{"date-parts":[[2023,9,1]],"date-time":"2023-09-01T00:00:00Z","timestamp":1693526400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100003382","name":"Core Research for Evolutional Science and Technology","doi-asserted-by":"publisher","award":["JPMJCR1902"],"award-info":[{"award-number":["JPMJCR1902"]}],"id":[{"id":"10.13039\/501100003382","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2023,12,5]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Total and orbital electron densities of molecules are explored for the effect of the long\u2010range correction (LC) for density functional theory (DFT) exchange functionals by comparing to the effect of the <jats:italic>ab initio<\/jats:italic> coupled cluster singles and doubles (CCSD) method. Calculating the LC effect on the total electron densities shows that the LC stabilizes the electrons around the long\u2010range interaction regions of kinetic energy density, which are assumed to be electrons other than free electrons and self\u2010interacting electrons, while the CCSD method stabilizes the electrons in the long\u2010range interaction regions in the vertical molecular planes. As a more precise test, the LC effect on orbital densities are compared to the CCSD effect on Dyson orbital densities. Surprisingly, these effects are similar for the unoccupied orbitals, indicating that the LC covers the effects required to reproduce the CCSD Dyson unoccupied orbitals. For exploring the discrepancies between these effects on the occupied orbitals, the photoionization cross sections are calculated as a direct test for the shapes of the HOMOs to investigate the differences between these effects on the occupied orbitals. Consequently, the LC clearly produces the canonical HOMOs close to the CCSD Dyson and experimental ones, except for the HOMO of benzene molecule that mixes with the HOMO1 for the CCSD Dyson orbitals. This indicates that the orbital analyses using the photoionization cross sections are available as a direct test for the quality of DFT functionals.<\/jats:p>","DOI":"10.1002\/jcc.27204","type":"journal-article","created":{"date-parts":[[2023,9,2]],"date-time":"2023-09-02T04:07:35Z","timestamp":1693627655000},"page":"2391-2403","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Total and orbital density\u2010based analyses of molecules revealing long\u2010range interaction regions"],"prefix":"10.1002","volume":"44","author":[{"given":"Masatoshi","family":"Hasebe","sequence":"first","affiliation":[{"name":"Graduate School of Chemical Sciences and Engineering Hokkaido University  Sapporo Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5086-1122","authenticated-orcid":false,"given":"Takuro","family":"Tsutsumi","sequence":"additional","affiliation":[{"name":"Department of Chemistry Faculty of Science, Hokkaido University  Sapporo Japan"},{"name":"L\u2010Station Creative Research Institution (CRI), Hokkaido University  Sapporo Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1337-6694","authenticated-orcid":false,"given":"Tetsuya","family":"Taketsugu","sequence":"additional","affiliation":[{"name":"Department of Chemistry Faculty of Science, Hokkaido University  Sapporo Japan"},{"name":"Institute for Chemical Reaction Design and Discovery (WPI\u2010ICReDD) Hokkaido University  Sapporo Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0249-5276","authenticated-orcid":false,"given":"Takao","family":"Tsuneda","sequence":"additional","affiliation":[{"name":"Department of Chemistry Faculty of Science, Hokkaido University  Sapporo Japan"},{"name":"Graduate School of System Informatics Kobe University  Kobe Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2023,9]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1178"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1383587"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2004.06.011"},{"key":"e_1_2_8_5_1","volume":"125","author":"Vydrov O. A.","year":"2006","journal-title":"J. Chem. Phys."},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2834918"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.physchem.012809.103321"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1688752"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1935514"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3332707"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.25519"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0CP01291B"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3491272"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4817404"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23599"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.27017"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00693"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aah5975"},{"key":"e_1_2_8_19_1","volume":"107","author":"Andrade X.","year":"2011","journal-title":"Phys. Rev. Lett."},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.8b02855"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.136.B864"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.443164"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.447489"},{"volume-title":"Introduction to Computational Chemistry","year":"2017","author":"Jensen F.","key":"e_1_2_8_24_1"},{"key":"e_1_2_8_25_1","volume":"153","author":"Ortiz J. V.","year":"2020","journal-title":"J. Chem. Phys."},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0018597"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1357442"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF01337700"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-642-86105-5"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.458517"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.199104091"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.1038\/371683a0"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.199718081"},{"key":"e_1_2_8_34_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.62.15527"},{"key":"e_1_2_8_35_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.479012"},{"key":"e_1_2_8_36_1","doi-asserted-by":"publisher","DOI":"10.1002\/tcr.201980101"},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-4-431-54825-6"},{"key":"e_1_2_8_38_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(95)01143-2"},{"key":"e_1_2_8_39_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10279"},{"key":"e_1_2_8_40_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4866996"},{"key":"e_1_2_8_41_1","doi-asserted-by":"publisher","DOI":"10.1002\/sapm1972513253"},{"key":"e_1_2_8_42_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp909915d"},{"key":"e_1_2_8_43_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.5b01891"},{"key":"e_1_2_8_44_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.140.A1133"},{"key":"e_1_2_8_45_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.38.3098"},{"key":"e_1_2_8_46_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"e_1_2_8_47_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.462569"},{"key":"e_1_2_8_48_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"e_1_2_8_49_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0021889811038970"},{"key":"e_1_2_8_50_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1724823"},{"key":"e_1_2_8_51_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct0499783"},{"volume-title":"Gaussian 16 Revision A.03","year":"2016","author":"Frisch M. J.","key":"e_1_2_8_52_1"},{"key":"e_1_2_8_53_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540141112"},{"key":"e_1_2_8_54_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2014.952696"},{"key":"e_1_2_8_55_1","volume":"12","author":"Gozem S.","year":"2021","journal-title":"WIREs Comput. Mol. Sci."},{"key":"e_1_2_8_56_1","unstructured":"P.Linstrom NIST Chemistry WebBook\u2013SRD 69 National Institute of Standards and Technology.https:\/\/doi.org\/10.18434\/T4D303"},{"key":"e_1_2_8_57_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.57.1729"},{"key":"e_1_2_8_58_1","doi-asserted-by":"publisher","DOI":"10.1143\/JPSJ.12.570"},{"key":"e_1_2_8_59_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.23.5048"},{"key":"e_1_2_8_60_1","first-page":"1200","volume":"26","author":"Levy M.","year":"1982","journal-title":"J. Chem. Phys."},{"key":"e_1_2_8_61_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2961035"},{"key":"e_1_2_8_62_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijms.2005.08.018"},{"key":"e_1_2_8_63_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp508942a"},{"key":"e_1_2_8_64_1","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(78)85080-0"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/am-pdf\/10.1002\/jcc.27204","content-type":"application\/pdf","content-version":"am","intended-application":"syndication"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.27204","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,12]],"date-time":"2023-10-12T01:04:34Z","timestamp":1697072674000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.27204"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,9]]},"references-count":63,"journal-issue":{"issue":"31","published-print":{"date-parts":[[2023,12,5]]}},"alternative-id":["10.1002\/jcc.27204"],"URL":"https:\/\/doi.org\/10.1002\/jcc.27204","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"type":"print","value":"0192-8651"},{"type":"electronic","value":"1096-987X"}],"subject":[],"published":{"date-parts":[[2023,9]]},"assertion":[{"value":"2023-05-15","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-07-25","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-09-01","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}