Specifying the "steepness" parameters in DFT-D3 damping function

Linc l.ch... at gmail.com
Tue Dec 17 17:47:42 CET 2013


Dear CP2K developers/users,

It has appeared to me that it is NOT possible to specify 
explicitly desired values for the "steepness" parameters in the damping 
function of Grimme's D3 dispersion correction. This is understandable, 
since these parameters are kept the same for most (if not all) of the DFT 
functionals. However, the ability in setting up these "steepness" 
parameters might bring benefits to the user. For example, a recent paper [*J. 
Chem. Theory Comput.*, 2012, 8 (1), pp 141–151] on augmenting semiempirical 
methods with dispersion corrections reported optimized D3 scaling and 
"steepness" parameters to be used with several semiempirical methods (such 
as PM6, SCC-DFTB, etc.). 

I am not sure if there is already a way of defining the "steepness" 
parameters somewhere, but I stupidly ignored it; or the developers would 
kindly consider introducing this functionality into the code.

Many thanks,

Linc
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