By Igor Ying Zhang, Xin Xu (auth.)
A New-Generation Density sensible: in the direction of Chemical Accuracy for Chemistry of major team Elements covers the newest growth within the improvement of a brand new new release of density useful thought (DFT) for actual descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of major staff molecules. during this booklet, the authors current the doubly hybrid density functionals (DHDFs), which dramatically increase the accuracy for predictions of serious homes by way of together with the function of the digital (unoccupied) orbitals. The authors not just talk about the theoretical bases of 3 sessions of DHDFs but additionally reveal their functionality utilizing a few well-established benchmarking information 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.)