[CP2K:6090] DFTB3 and DFTB-D3

[Linc]

Thank you so very much Juerg! 



On Friday, 13 February 2015 10:15:49 UTC, jgh wrote:

> Hi 
>
> - for the hydrogen bond damping you have the parameter 
>   HB_SR_GAMMA in the DFTB section of the input. The U_a and U_b 
>   parameters in your formula come directly from the SK files 
>   (eta(0)). 
>
> - For the DFTB3 correction (DIAGONAL ONLY!!!!) the parameters can 
>   be set in the KIND section (DFTB3_PARAM). 
>
> - The vdW D3 correction reads parameters from dftd3.dat, this is 
>   an adaptation of the official file by Grimme. 
>   You can change the settings of the parameters in the input from 
>   the DFTB/PARAMETER section. 
>   However, only the original damping function is available (no BJ-damping) 
>   and C9 terms are switched off. 
>
> regards 
>
> Juerg 
>
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: 
> cp... at googlegroups.com <javascript:> 
> From: Linc 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 02/12/2015 12:57AM 
> Subject: [CP2K:6090] DFTB3 and DFTB-D3 
>
> Dear CP2K developers/users, 
> I noticed that since version 2.6 CP2K has incorporated the 3rd order 
> correction to DFTB and also included the D3 dispersion corrections. Just to 
> make sure I understand the implementation correctly, I wish to ask the 
> following two questions. 
> (1) The function for damping hydrogen bonds takes the form of exp[ 
> -((U_a+U_b)/2)^HB_SR_PARAM * r_ab ]. If I want to use the 3OB Slater-Koster 
> files, then HB_SR_PARAM should be 4.0 as specified by the 3OB parameter 
> set. But, the question is: if/how can I define the Hubbard parameters U_a 
> and U_b? I guess CP2K has default values for them, but would it be possible 
> to specify them by the user? FYI, Eq. 7 in J. Chem. Theory Comput., 2013, 9 
> (1), pp 338. 
> (1) Regarding the D3 corrections for DFTB, can I assume that the dftd3.dat 
> file, provided under ./cp2k-2.6.0/data/, contain the DFTB-compatible 
> parameters as used by S. Grimme in J. Phys. Chem. Lett., 2014, 5 (11), pp 
> 1785 (if there are such parameters at all - sorry, haven't gone through all 
> the relevant literature). 
> Many thanks in advance for any information/help on these questions! 
> Best regards,Linc 
>
>
>
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