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231224s2014 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23656
|2 doi
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|a pubmed24n0797.xml
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|a (DE-627)NLM239131959
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|a (NLM)24923999
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|a DE-627
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|e rakwb
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|a eng
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|a Liu, Po-Chun
|e verfasserin
|4 aut
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|a The MC-DFT approach including the SCS-MP2 energies to the new Minnesota-type functionals
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|c 2014
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 23.04.2015
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|a Date Revised 26.06.2014
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2014 Wiley Periodicals, Inc.
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|a We have applied the multicoefficient density functional theory (MC-DFT) to four recent Minnesota functionals, including M06-2X, M08-HX, M11, and MN12-SX on the performance of thermochemical kinetics. The results indicated that the accuracy can be improved significantly using more than one basis set. We further included the SCS-MP2 energies into MC-DFT, and the resulting mean unsigned errors (MUEs) decreased by approximately 0.3 kcal/mol for the most accurate basis set combinations. The M06-2X functional with the simple [6-311+G(d,p)/6-311+G(2d,2p)] combination gave the best performance/cost ratios for the MC-DFT and MC-SCS-MP2|MC-DFT methods with MUE of 1.58 and 1.22 kcal/mol, respectively
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|a Journal Article
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|a Minnesota functionals
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|a SCS-MP2
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|a basis set combinations
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|a doubly hybrid DFT
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|a multicoefficient DFT
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|a thermochemical kinetics
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|a Hu, Wei-Ping
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 35(2014), 21 vom: 05. Aug., Seite 1560-7
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:35
|g year:2014
|g number:21
|g day:05
|g month:08
|g pages:1560-7
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|u http://dx.doi.org/10.1002/jcc.23656
|3 Volltext
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