[DFTB-Plus-User] DampXHExponent and CouplingStrength

[Sharma SRK Chaitanya Yamijala]

Dear DFTB+ users,

May I know how one decides the DampXHExponent and CouplingStrength.

*Regarding DampXHExponent:*
For the case of "ThirdOrderFull = YES", I was able to set the Hubbard
derivatives for each element from the corresponding Slater-Koster files.
However, there is no clear picture on how to set the zeta parameter when
many elements are involved? Should '4' be okay for all the elements (I am
using C, H, O and S)? If not, how should we check it?

*Regarding CouplingStrength (velocity verlet):*
>From earlier mailing list results, I understood that it should be set to
the highest vibrational frequency mode of the system. So, if I consider
3000 Cm-1 is the highest frequency in my system, does the below input makes
sense?

CouplingStrength = 0.002175490 # = 3000 Cm-1; 1 Cm-1 =
0.725163330219952E-06 a.u.

Thanking you for your help,
Sincerely,
Sharma.








********************************************************
Dr. Sharma S. R. K. C. Yamijala,
Post doctoral fellow,
Prof. Huo's Group,
Department of Chemistry, University of Rochester.
Phone: (585) 276-8358
http://www.chem.rochester.edu/groups/huo/people/
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20160613/2a8f4c48/attachment.html>