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Latest developments and applications of double-hybrid density functionals

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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).


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    Grimme S: J Chem Phys. 2006, 124: 34108-10.1063/1.2148954.

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    Schwabe T, Grimme S: Phys Chem Chem Phys. 2006, 8: 4398-10.1039/b608478h.

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    Neese F, Schwabe T, Grimme S: J Chem Phys. 2007, 126: 124115-10.1063/1.2712433.

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    Schwabe T, Grimme S: Phys Chem Chem Phys. 2007, 9: 3397-10.1039/b704725h.

  5. 5.

    Grimme S, Neese F: J Chem Phys. 2007, 127: 154116-10.1063/1.2772854.

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Correspondence to Tobias Schwabe.

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Schwabe, T., Neese, F. & Grimme, S. Latest developments and applications of double-hybrid density functionals. Chemistry Central Journal 2, P47 (2008) doi:10.1186/1752-153X-2-S1-P47

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