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

[Bálint Aradi]

On 05/24/2018 08:35 AM, siddheshwar chopra wrote:
> 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?

Look for the options ThirdOrderFull and DampXH.

  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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