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

Schwabe T, Grimme S

Theoretische Organische Chemie, Organisch-Chemisches Institut der Universität Münster, Corrensstrasse 40, D-48149, Münster, Germany.

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.

Published 26 September 2006 in Phys Chem Chem Phys, 8(38): 4398-401.
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