By Igor Ying Zhang, Xin Xu (auth.)
A New-Generation Density useful: in the direction of Chemical Accuracy for Chemistry of major staff Elements covers the latest development within the improvement of a brand new new release of density practical conception (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 enhance the accuracy for predictions of serious homes by way of together with the function of the digital (unoccupied) orbitals. The authors not just speak about the theoretical bases of 3 sessions of DHDFs but additionally exhibit their functionality utilizing a few well-established benchmarking facts sets.
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Extra resources for A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements
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A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements by Igor Ying Zhang, Xin Xu (auth.)