Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data |
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Authors: | Krüger Thomas Elstner Marcus Schiffels Peter Frauenheim Thomas |
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Institution: | Theoretical Physics, Faculty of Science, University of Paderborn Warburger Strasse 100, Germany. t.krueger@phys.uni-paderborn.de |
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Abstract: | We investigated the performance of the approximative density functional method DFTB versus BLYP and G2 with respect to zero-point corrected reaction energies, vibrational frequencies, and geometry parameters for a set of 28 reactions and 22 representative molecules containing C, H, N, and O (DFTB--density-functional based tight-binding approximation). The DFTB reaction energies show a mean absolute deviation versus the G2 reference of 4.3 kcalmol only. The corresponding value for the vibrational frequencies amounts to 75 cm(-1) versus BLYP/cc-pVTZ. With very few exceptions bond lengths and angles are in excellent agreement with the results of higher-level methods. |
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