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

[Bálint Aradi]

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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