乐胖代购免代理版

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To obtain the high accuracy results, the computed dipole moments are extrapolated to the complete basis set (CBS) limits applying focal\u2010point approximations. Dipole moments of the CC methods considered are compared with the experimental gas\u2010phase values, as well as with the common DFT functionals, such as B3LYP, BP86, M06\u20102X, and BLYP. For all test sets considered, the CCSD(T) method provides substantial improvements over Hartree\u2013Fock (HF), by 0.076\u20130.213 D, and its mean absolute errors are lower than 0.06 D. Furthermore, our results indicate that even though the performances of the common DFT functionals considered are significantly better than that of HF, their results are not comparable with the CC methods. Our results demonstrate that the CCSD(T)\/CBS level of theory provides highly\u2010accurate dipole moments, and its quality approaching the experimental results. \u00a9 2019 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.26126","type":"journal-article","created":{"date-parts":[[2019,12,14]],"date-time":"2019-12-14T08:39:57Z","timestamp":1576312797000},"page":"769-779","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["State\u2010of\u2010the\u2010art computations of dipole moments using analytic gradients of high\u2010level density\u2010fitted coupled\u2010cluster methods with focal\u2010point approximations"],"prefix":"10.1002","volume":"41","author":[{"ORCID":"http:\/\/orcid.org\/0000-0002-5203-2210","authenticated-orcid":false,"given":"U\u011fur","family":"Bozkaya","sequence":"first","affiliation":[{"name":"Department of Chemistry Hacettepe University Ankara 06800 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