Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data.
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.
Krüger
Thomas
T
Theoretical Physics, Faculty of Science, University of Paderborn Warburger Strasse 100, Germany. t.krueger@phys.uni-paderborn.de
Elstner
Marcus
M
Schiffels
Peter
P
Frauenheim
Thomas
T