New Paper: Evaluation of DFT-D3 dispersion corrections for various structural benchmark sets
In this paper, the extension of the DFT-D3(CSO)-dispersion-correction (developed in the Schwabe group) for the optimization of molecular structures is presented and evaluated. Furthermore an optimized algorithm for the computation of the therefor required gradient is presented, which is valid for all variants of the widely used DFT-D3-correction.
The paper is published in the "The Journal of Chemical Physics":
Wed, February 01 2017