By Igor Ying Zhang, Xin Xu (auth.)
A New-Generation Density practical: in the direction of Chemical Accuracy for Chemistry of major crew Elements covers the newest development within the improvement of a brand new iteration of density useful idea (DFT) for exact descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of major team molecules. during this ebook, the authors current the doubly hybrid density functionals (DHDFs), which dramatically increase the accuracy for predictions of severe homes via together with the position of the digital (unoccupied) orbitals. The authors not just talk about the theoretical bases of 3 periods of DHDFs but additionally show their functionality utilizing a few well-established benchmarking facts sets.
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Additional info for A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements
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2) and Görling–Levy coupling-constant perturbation expansion to the second order EcGL2  (see Sect. 2), a new type of DHDF, namely XYG3, was proposed, which takes the form as : XYG3 Exc ½q ¼ d1 ExHF þ ð1 À d1 ÞExS þ d2 DExB þ ð1 À d3 ÞEcLYP þ d3 EcMP2 ð2:7Þ The parameters fd1 ; d2 ; d3 g ¼ f0:8033; 0:2107; 0:3211g  were determined by a parameterization against HOFs of the G3/99 set [25, 26, 31]. XYG3 distinguishes itself from the other DHDFs by using B3LYP orbitals and orbital eigenvalues to evaluate each term in Eq.
A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements by Igor Ying Zhang, Xin Xu (auth.)