期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 8, 期 38, 页码 4398-4401出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b608478h
关键词
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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.
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