D3 Dispersion correction

[175116]

Hi,

we have just installed TM 6.3 mainly because of the Grimme's D3 dispersion correction. In the manual there is only the information that $disp3 keyword needs to be added to control file. But in the dftd3 software alone, which computes dispersion correction and dispersion contributions to gradients, there are some parameters which need to be set prior calculation, e.g. damping function (zero x BJ). Which damping function is used within TM 6.3 in case $dft3 keyword is invoked? And just to be sure - the dispersion contributions to the gradients are automatically added to TM's gradient file, right?

Thanky you very much.

[175116]

Problem solved :-). TM seems to accept the same parameters as dftd3 software, i.e. by default ($disp3 keyword without any additional parameters) uses zero-damping function. In order to use BJ-damping, optional parameter -bj needs to be supplemented.