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  • Poster presentation
  • Open Access

Latest developments and applications of double-hybrid density functionals

  • 1,
  • 2 and
  • 1
Chemistry Central Journal20082 (Suppl 1) :P47

  • Published:


  • Excitation Energy
  • Structure Optimisation
  • Electron Correlation
  • Correlation Effect
  • Late Development

The neglect of non-local electron correlation effects is a serious drawback of common DFT methods. To remedy this, we have recently developed double-hybrid density functionals (X2PLYP family) [1, 2], which add a second order perturbation correction for correlation to a standard hybrid functional in an empirical way.

Here we give an overview of the extensions of our previous work. We discuss the analytical gradient for structure optimisations [3], the combination with an empirical dispersion correction (DFT-D) [4], and the computation of excitation energies in a time-dependent framework [5]. We present results for several benchmark sets and for some challenging applications. In all cases very accurate results are obtained at a reasonable computational expense. These show, that our method outperforms common (TD)DFT approaches and is even competitive to more sophisticated approaches like CCSD(T).

Authors’ Affiliations

Theoretische Organische Chemie, Organisch-Chemisches Institut der Universität Münster, Corrensstraße 40, D-48149 Münster, Germany
Lehrstuhl für Theoretische Chemie, Universität Bonn, Wegelerstr. 12, D-53115 Bonn, Germany


  1. Grimme S: J Chem Phys. 2006, 124: 34108-10.1063/1.2148954.View ArticleGoogle Scholar
  2. Schwabe T, Grimme S: Phys Chem Chem Phys. 2006, 8: 4398-10.1039/b608478h.View ArticleGoogle Scholar
  3. Neese F, Schwabe T, Grimme S: J Chem Phys. 2007, 126: 124115-10.1063/1.2712433.View ArticleGoogle Scholar
  4. Schwabe T, Grimme S: Phys Chem Chem Phys. 2007, 9: 3397-10.1039/b704725h.View ArticleGoogle Scholar
  5. Grimme S, Neese F: J Chem Phys. 2007, 127: 154116-10.1063/1.2772854.View ArticleGoogle Scholar


© Schwabe et al. 2008