乐胖代购免代理版

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We compare with the parent (B2\u2010PLYP, B2GP\u2010PLYP, PBE0\u2010DH, and PBE\u2010QIDH) and other (DSD\u2010PBEP86) double\u2010hybrid models as well as with some of the most widely employed hybrid functionals (B3LYP, PBE0, M06\u20102X, and \u03c9<\/jats:italic>B97X). For this purpose, we select a number of medium\u2010sized intra\u2010 and inter\u2010molecular charge\u2010transfer excitations, which are known to be challenging to calculate using time\u2010dependent density\u2010functional theory (TD\u2010DFT) and for which accurate reference values are available. We assess whether the high accuracy shown by the newest double\u2010hybrid models is also confirmed for those cases too. We find that asymptotically corrected double\u2010hybrid models yield a superior performance, especially for the inter\u2010molecular charge\u2010transfer excitation energies, as compared to standard double\u2010hybrid models. Overall, the PBE\u2010QIDH and its corresponding range\u2010separated RSX\u2010QIDH functional are recommended for general\u2010purpose TD\u2010DFT applications, depending on whether long\u2010range effects are expected to play a significant role.<\/jats:p>","DOI":"10.1002\/jcc.26517","type":"journal-article","created":{"date-parts":[[2021,3,22]],"date-time":"2021-03-22T06:15:25Z","timestamp":1616393725000},"page":"970-981","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":24,"title":["Assessing challenging intra\u2010 and inter\u2010molecular charge\u2010transfer<\/scp> excitations energies with double\u2010hybrid<\/scp> density functionals"],"prefix":"10.1002","volume":"42","author":[{"ORCID":"http:\/\/orcid.org\/0000-0002-8646-9365","authenticated-orcid":false,"given":"\u00c9ric","family":"Br\u00e9mond","sequence":"first","affiliation":[{"name":"Universit\u00e9 de Paris, ITODYS, CNRS Paris F\u201075006 France"}]},{"given":"Alistar","family":"Ottochian","sequence":"additional","affiliation":[{"name":"Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences (i\u2010CLeHS Paris France"}]},{"given":"\u00c1ngel Jos\u00e9","family":"P\u00e9rez\u2010Jim\u00e9nez","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry University of Alicante Alicante ES\u201003690 Spain"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-5391-4522","authenticated-orcid":false,"given":"Ilaria","family":"Ciofini","sequence":"additional","affiliation":[{"name":"Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences (i\u2010CLeHS Paris France"}]},{"given":"Giovanni","family":"Scalmani","sequence":"additional","affiliation":[{"name":"Gaussian, Inc. Wallingford Connecticut USA"}]},{"given":"Michael J.","family":"Frisch","sequence":"additional","affiliation":[{"name":"Gaussian, Inc. 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