乐胖代购免代理版

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This method consists in correcting the energy calculated by a wave\u2010function method with a given basis set by an adapted basis\u2010set correction density functional incorporating the short\u2010range electron correlation effects missing in the basis set, resulting in an accelerated convergence to the complete\u2010basis\u2010set limit. Different basis\u2010set correction density\u2010functional approximations are explored and the complementary\u2010auxiliary\u2010basis\u2010set single\u2010excitation correction is added. The method is tested on a benchmark set of reaction energies at the second\u2010order M\u00f8ller\u2013Plesset (MP2) level and a comparison with the explicitly correlated MP2\u2010F12 method is provided. The results show that the DBBSC method greatly accelerates the basis convergence of MP2 reaction energies, without reaching the accuracy of the MP2\u2010F12 method but with a lower computational cost.<\/jats:p>","DOI":"10.1002\/jcc.27325","type":"journal-article","created":{"date-parts":[[2024,2,13]],"date-time":"2024-02-13T11:24:55Z","timestamp":1707823495000},"page":"1247-1253","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["A density\u2010fitting implementation of the density\u2010based basis\u2010set correction method"],"prefix":"10.1002","volume":"45","author":[{"given":"Andreas","family":"He\u00dfelmann","sequence":"first","affiliation":[{"name":"Institute for Theoretical Chemistry University of Stuttgart Stuttgart Germany"}]},{"given":"Emmanuel","family":"Giner","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie Th\u00e9orique Sorbonne Universit\u00e9 and CNRS Paris France"}]},{"given":"Peter","family":"Reinhardt","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie Th\u00e9orique Sorbonne Universit\u00e9 and CNRS Paris France"}]},{"given":"Peter J.","family":"Knowles","sequence":"additional","affiliation":[{"name":"School of Chemistry Cardiff University Cardiff UK"}]},{"given":"Hans\u2010Joachim","family":"Werner","sequence":"additional","affiliation":[{"name":"Institute for Theoretical Chemistry University of Stuttgart Stuttgart Germany"}]},{"ORCID":"http:\/\/orcid.org\/0000-0003-2855-1835","authenticated-orcid":false,"given":"Julien","family":"Toulouse","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie Th\u00e9orique Sorbonne Universit\u00e9 and CNRS Paris France"},{"name":"Institut Universitaire de France Paris France"}]}],"member":"311","published-online":{"date-parts":[[2024,2,13]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.71.1267"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.71.1253"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/cpa.3160100201"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.473863"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(98)00111-0"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1461814"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1594713"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1757439"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2004.09.041"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2004.07.061"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2712434"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3054300"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.68"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr200168z"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr200204r"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2013.779393"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.5052714"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.70.062505"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.9b01176"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0018577"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0072296"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.5122976"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0002892"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0057957"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0087794"},{"key":"e_1_2_9_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b01067"},{"key":"e_1_2_9_28_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0156317"},{"key":"e_1_2_9_29_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0076128"},{"key":"e_1_2_9_30_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.82"},{"key":"e_1_2_9_31_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0005081"},{"key":"e_1_2_9_32_1","unstructured":"H.\u2010J.Werner P. 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