BootD3

BootD3 provides uncertainty measures for the semiclassical D3 dispersion corrections developed by Grimme and coworkers (see J. Comput. Chem., 2011, 32, 1456).

Being an extension of the original D3 program provided by Prof. Grimme, it offers the same functionality. In addition, it is capable of estimating a standard deviation of the calculated (absolute) dispersion energy (for the density functionals PBE, revPBE, TPSS, BP86, B97-D, B3LYP, and B2PLYP). Moreover, the calculation of uncertainties for relative dispersion energies (as important, e.g., for chemical reactions) is greatly simplified by means of an auxiliary script which is also part of BootD3.

BootD3 is distributed free of charge under the GNU General Public License. The source code can be downloaded Downloadhere (GZ, 1.5 MB).

We kindly request that any use of BootD3 in published material should cite the following reference:

T. Weymuth, J. Proppe, and M. Reiher, "Statistical Analysis of Semicalssical Dispersion Corrections", J. Chem. Theory Comput. 2018external page, DOI: 10.1021/acs.jctc.8b00078.