Volume 2 Supplement 1

3rd German Conference on Chemoinformatics: 21. CIC-Workshop

Open Access

Latest developments and applications of double-hybrid density functionals

  • Tobias Schwabe1,
  • Frank Neese2 and
  • Stefan Grimme1
Chemistry Central Journal20082(Suppl 1):P47

DOI: 10.1186/1752-153X-2-S1-P47

Published: 26 March 2008

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

(1)
Theoretische Organische Chemie, Organisch-Chemisches Institut der Universität Münster
(2)
Lehrstuhl für Theoretische Chemie, Universität Bonn

References

  1. Grimme S: J Chem Phys. 2006, 124: 34108-10.1063/1.2148954.View ArticleGoogle Scholar
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  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

Copyright

© Schwabe et al. 2008