[CP2K:4842] Specifying the "steepness" parameters in DFT-D3 damping function

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Jan 9 13:48:31 UTC 2014


the DFT-D3 damping function depends on an exponent (alpha_6),
a screening parameter (sr6) and a reference length (R0AB).
Currently, you can change sr6 from input, but not alpha_6 and
What quantity do you like to adjust exactly? 



Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Linc 
Sent by: cp... at googlegroups.com
Date: 12/17/2013 05:47PM
Subject: [CP2K:4842] Specifying the "steepness" parameters in DFT-D3 damping function

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,

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