DFT-D3 - A dispersion correction for density functionals, Hartree-Fock and semi-empirical quantum chemical methodsDFT-D3  

Welcome to the website of the latest version of the general dispersion correction termed DFT-D3,
by Stefan Grimme, Jens Antony, Stephan Ehrlich, and Helge KriegJ. Chem. Phys. 132, 154104 (2010); DOI:10.1063/1.3382344
Link to the article at JCP


When using the BJ-damping, also refer to
Stefan Grimme, Stephan Ehrlich and Lars Goerigk
J. Comput. Chem. 32, 1456 (2011); DOI:10.1002/jcc.21759
Link to the article at JCC

For some density functionals, Sherill and coworkers revised the zero-damped and BJ-damped variants of the D3 approach. For details, refer to
Daniel G. A. Smith, Lori A. Burns, Konrad Patkowski, and C. David Sherrill,
J. Phys. Chem. Lett., 7, 2197, (2016); DOI: 10.1021/acs.jpclett.6b00780.
Link to the article at J. Phys. Chem. Lett.

Here you can find the newest version of the program as well as a list of the reference hydrides and atoms used to calculate the C6-coefficients. A list of parametrized functionals and their statistical data on the fit set is also avaliable.
The fit set and its can also be found on the same page.


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