By Igor Ying Zhang, Xin Xu (auth.)
A New-Generation Density useful: in the direction of Chemical Accuracy for Chemistry of major workforce Elements covers the latest growth within the improvement of a brand new iteration of density practical thought (DFT) for actual descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of major crew molecules. during this booklet, the authors current the doubly hybrid density functionals (DHDFs), which dramatically enhance the accuracy for predictions of severe houses by way of together with the position of the digital (unoccupied) orbitals. The authors not just speak about the theoretical bases of 3 periods of DHDFs but in addition reveal 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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J Chem Phys 123:062204. 1904584 Chapter 3 Benchmarking the Performance of DHDFs for the Main Group Chemistry Abstract On one hand, chemistry is very rich. On the other hand, density functionals are all approximate and mostly contain empirical parameters, such that not every functional is equally applicable to every chemical problem. This has made benchmarking of the functional performance inevitable. Our focus here is to examine the performance of some fifth rung functionals, while selected results of the lower rung functionals are presented for comparison.
A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements by Igor Ying Zhang, Xin Xu (auth.)