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Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions

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Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions.htm (410bytes)
Date
2011-01-24
Author
Zhang, Igor Ying
Xu, Xin
徐昕
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  • 化学化工-已发表论文 [14469]
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Abstract
In this review, we summarised some recent advances in the development and test of the so-called doubly hybrid density functionals (DHDFs). DHDFs present a new generation of functionals, which not only have a non-local orbital-dependent component in the exchange part, but also incorporate the information of unoccupied orbitals in the correlation part. We discussed the theoretical bases of three classes of DHDFs and examined their performance in the description of thermochemistry, thermochemical kinetics and nonbonded interactions using some well-established benchmarking data sets.
Citation
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY,2011,30(1):115-160
URI
http://dx.doi.org/doi:10.1080/0144235X.2010.542618
WOS:000286943400004
https://dspace.xmu.edu.cn/handle/2288/11962

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