Dear Turbomole users,
the chapter in the manual about dispersion corrections for DFT lacks some important information.
keyword enforces the usage of Grimme's original DFT-D3 code. This code can be downloaded and used from the author's website, http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3&lang=english
. This stand-alone version named dftd3
can be used as an add-on to Turbomole calculations and comes with a couple of options.
In Turbomole, those original routines are used, and the command line arguments of the stand-alone version can be added to the $disp3
keyword. For example:dftd3 coord -bj
in the original code gives the same as$disp3 bj
in the Turbomole control
file. Or $disp3 -bj
, Turbomole ignores the minus in this case.
There are, however, some differences:
- for gradient runs, the option -grad is not needed and automatically applied, so for geometry optimizations a naked $disp3 is sufficient.
- the name of the DFT functional (-func) is also not needed since Turbomole knows which functional is used from the input.
- vibrational frequencies with $disp3 also automatically include the DFT-D3 terms.