title: A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0.
abstract: We present a systematic investigation on the optimized geometric parameters for covalently bonded molecules, nonbonded intermolecular complexes, and transition state structures from three PBE (Perdew-Burke-Ernzerhof)-based doubly hybrid (DH) density functionals, namely PBE0-DH, PBE0-2, and xDH-PBE0. While the former two are the B2PLYP-type of DH functionals with no fit parameters, the latter is the XYG3-type of DH functional (xDH for short) with three fit parameters, whose energy expression is constructed by using density and orbital information from another standard (general) Kohn-Sham functional (i.e., PBE0) for doing the self-consistent field calculations. Generally good performances have been obtained with all three DH functionals, in particular, with xDH-PBE0.
authors.affiliation: Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China.
authors.forename: Neil Qiang
authors.initials: NQ
authors.lastname: Su
authors.forename: Carlo
authors.initials: C
authors.lastname: Adamo
authors.forename: Xin
authors.initials: X
authors.lastname: Xu