Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0 |
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Authors: | Zhang Igor Ying Su Neil Qiang Brémond Éric A G Adamo Carlo Xu Xin |
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Institution: | State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China. |
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Abstract: | Following the XYG3 model which uses orbitals and density from B3LYP, an empirical doubly hybrid (DH) functional is developed by using inputs from PBE0. This new functional, named xDH-PBE0, has been tested on a number of different molecular properties, including atomization energies, bond dissociation enthalpies, reaction barrier heights, and nonbonded interactions. From the results obtained, xDH-PBE0 not only displays a significant improvement with respect to the parent PBE0, but also shows a performance that is comparable to XYG3. Arguably, while PBE0 is a parameter-free global hybrid (GH) functional, the B3LYP GH functional contains eight fit parameters. From a more general point of view, the present work points out that reliable and general-purpose DHs can be obtained with a limited number of fit parameters. |
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