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Issue 38, 2006
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Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects

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Abstract

Two hybrid density functionals that include a second-order perturbation correction for non-local correlation effects are tested for the full G3/05 test set. Very large AO basis sets including core-polarization/correlation functions have been employed that yield for the first time results quite close to the basis set limit for this set. The B2-PLYP functional and the new mPW2-PLYP approach with a modified exchange part give by far the lowest MAD over the whole G3/05 set ever reported for a DFT method (2.5 and 2.1 kcal mol−1, respectively). The big improvement compared to common density functionals is further demonstrated by the reduction of the maximum and minimum errors (outliers) and by much smaller errors for complicated molecular systems.

Graphical abstract: Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects

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Publication details

The article was received on 14 Jun 2006, accepted on 23 Aug 2006 and first published on 01 Sep 2006


Article type: Communication
DOI: 10.1039/B608478H
Citation: Phys. Chem. Chem. Phys., 2006,8, 4398-4401
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    Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects

    T. Schwabe and S. Grimme, Phys. Chem. Chem. Phys., 2006, 8, 4398
    DOI: 10.1039/B608478H

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