title: Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0.
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.
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.
authors.forename: Igor Ying
authors.initials: IY
authors.lastname: Zhang
authors.forename: Neil Qiang
authors.initials: NQ
authors.lastname: Su
authors.forename: Éric A G
authors.initials: ÉA
authors.lastname: Brémond
authors.forename: Carlo
authors.initials: C
authors.lastname: Adamo
authors.forename: Xin
authors.initials: X
authors.lastname: Xu