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Latest developments and applications of double-hybrid density functionals
Chemistry Central Journal volume 2, Article number: P47 (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 , the combination with an empirical dispersion correction (DFT-D) , and the computation of excitation energies in a time-dependent framework . 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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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
- Excitation Energy
- Structure Optimisation
- Electron Correlation
- Correlation Effect
- Late Development