[DFTB-Plus-User] Dispersion model for pentacene crystal

[siddheshwar chopra]

Dear Daeho Han,
Very rigthly said by Bálint, D3 is the way to go. I am using Dispersion =
DFTD3{}, but how to set third order DFTB? Did I miss any information from
the manual?

Regards,

On Thu, May 24, 2018 at 11:44 AM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Daeho Han,
>
> > There are three models for dispersion in DFTB+, so I wonder which model
> > is the best for this system.
>
> You should probably try the D3-dispersion model together with the 3ob
> set and third order DFTB and XH-damping.
>
>   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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