乐胖代购免代理版

{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,8,9]],"date-time":"2024-08-09T07:11:47Z","timestamp":1723187507574},"reference-count":67,"publisher":"Wiley","issue":"21","license":[{"start":{"date-parts":[[2023,6,16]],"date-time":"2023-06-16T00:00:00Z","timestamp":1686873600000},"content-version":"am","delay-in-days":365,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#am"},{"start":{"date-parts":[[2022,6,16]],"date-time":"2022-06-16T00:00:00Z","timestamp":1655337600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100000923","name":"Australian Research Council","doi-asserted-by":"publisher","award":["FT170100373"],"id":[{"id":"10.13039\/501100000923","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010795","name":"Tokyo Ohka Foundation for The Promotion of Science and Technology","doi-asserted-by":"publisher","award":["21111"],"id":[{"id":"10.13039\/501100010795","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":[[2022,8,5]]},"abstract":"Abstract<\/jats:title>In the present study, we have investigated the performance of RIJCOSX DLPNO\u2010CCSD(T)\u2010F12 methods for a wide range of systems. Calculations with a high\u2010accuracy option [\u201cDefGrid3 RIJCOSX DLPNO\u2010CCSD(T1<\/jats:sub>)\u2010F12\u201d] extrapolated to the complete\u2010basis\u2010set limit using the maug\u2010cc\u2010pV[D+d,T+d]Z basis sets provides fairly good agreements with the canonical CCSD(T)\/CBS reference for a diverse set of thermochemical and kinetic properties [with mean absolute deviations (MADs) of ~1\u20132\u00a0kJ\u2009mol\u22121<\/jats:sup> except for atomization energies]. On the other hand, the low\u2010cost \u201cRIJCOSX DLPNO\u2010CCSD(T)\u2010F12D\u201d option leads to substantial deviations for certain properties, notably atomization energies (MADs of up to tens of kJ mol\u22121<\/jats:sup>). With the high\u2010accuracy CBS approach, we have formulated the L\u2010W1X method, which further includes a low\u2010cost core\u2013valence plus scalar\u2010relativistic term. It shows generally good accuracy. For improved accuracies in specific cases, we advise replacing maug\u2010cc\u2010pV(n<\/jats:italic>+d)Z with jun\u2010cc\u2010pV(n<\/jats:italic>+d)Z for the calculation of electron affinities, and using well\u2010constructed isodesmic\u2010type reactions to obtain atomization energies. For medium\u2010sized systems, DefGrid3 RIJCOSX DLPNO\u2010CCSD(T1<\/jats:sub>)\u2010F12 calculations are several times faster than the corresponding canonical computation; the use of the local approximations (RIJCOSX and DLPNO) leads to a better scaling than that for the canonical calculation (from ~6\u20137 down to ~2\u20134 for our test systems). Thus, the DefGrid3 RIJCOSX DLPNO\u2010CCSD(T1<\/jats:sub>)\u2010F12 method, and the L\u2010W1X protocol that based on it, represent a useful means for obtaining accurate thermochemical quantities for larger systems.<\/jats:p>","DOI":"10.1002\/jcc.26892","type":"journal-article","created":{"date-parts":[[2022,6,16]],"date-time":"2022-06-16T18:04:04Z","timestamp":1655402644000},"page":"1394-1402","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":17,"title":["Assessment of DLPNO\u2010CCSD<\/scp>(T)\u2010F12<\/scp> and its use for the formulation of the low\u2010cost<\/scp> and reliable L\u2010W1X<\/scp> composite method"],"prefix":"10.1002","volume":"43","author":[{"ORCID":"http:\/\/orcid.org\/0000-0002-0082-5497","authenticated-orcid":false,"given":"Bun","family":"Chan","sequence":"first","affiliation":[{"name":"Graduate School of Engineering Nagasaki University Nagasaki Japan"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-7981-508X","authenticated-orcid":false,"given":"Amir","family":"Karton","sequence":"additional","affiliation":[{"name":"School of Molecular Sciences University of Western Australia Perth WA Australia"}]}],"member":"311","published-online":{"date-parts":[[2022,6,16]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(89)87395-6"},{"key":"e_1_2_8_3_1","first-page":"31","volume-title":"Quantum Mechanical Prediction of Thermochemical Data","author":"Martin J. 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