[DFTB-Plus-User] DampXHExponent and CouplingStrength

Sharma SRK Chaitanya Yamijala sharmajncasr at gmail.com
Mon Jun 13 18:13:46 CEST 2016

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

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

Thanking you for your help,

Dr. Sharma S. R. K. C. Yamijala,
Post doctoral fellow,
Prof. Huo's Group,
Department of Chemistry, University of Rochester.
Phone: (585) 276-8358
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