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Issue 96, 2016
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Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals

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Abstract

The exchange–correlation functional holds the key to the success or failure of density functional theory calculations. When evaluating the functional performances, the current literature has focused much more on the ability of the method to reproduce exact electronic energies than on exact geometries. As all calculations have to start from the right geometries, the present feature article explores the functional performances on geometry predictions involving covalently and non-covalently bonded systems, as well as transition state structures with emphasis on the XYG3 type of doubly hybrid (xDH) functionals. The results are also presented for some challenging cases, demonstrating the usefulness of the xDH functionals in general.

Graphical abstract: Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals

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Publication details

The article was received on 11 Jun 2016, accepted on 08 Sep 2016 and first published on 08 Sep 2016


Article type: Feature Article
DOI: 10.1039/C6CC04886B
Citation: Chem. Commun., 2016,52, 13840-13860
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    Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals

    N. Q. Su and X. Xu, Chem. Commun., 2016, 52, 13840
    DOI: 10.1039/C6CC04886B

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