[DFTB-Plus-User] Do we need to check for negative frequencies, like in DFT?

[siddheshwar chopra]

Thanks for the info. Which Driver should I use for finding Hessian? I tried
secondderatives, but didn't understand how to further use it.
Please help Sir.

Regards,

On Thu, Apr 26, 2018 at 7:08 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> On 04/26/18 14:30, siddheshwar chopra wrote:
> > Dear All, I have used MaxForceComponent [eV/AA]= 1.0e-3, for SCC-DFTB
> > ground state optimization. The geometry (molecule) has converged too.
> > I used conjugate gradient driver for optimization. I am for the first
> > time performing calculations with DFTB, and really wish to confirm if
> > it is the global minimum state or not, like in DFT we check with the
> > hessian for only +ve frequencies. Any help please. Regards,
>
> Sure, you do everything exactly as in DFT. Just orders of magnitude
> faster ;-)
>
>   Best regards,
>
>   Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
>
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-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*
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