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

[한대호 (화학과/대학원생)]

Dear Bálint Aradi


Thank you for your quick reply.


Sincerely,

Daeho Han

________________________________
보낸 사람: Bálint Aradi <aradi at uni-bremen.de> 대신 DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>
보낸 날짜: 2018년 5월 24일 목요일 오후 3:14:13
받는 사람: dftb-plus-user at mailman.zfn.uni-bremen.de
제목: Re: [DFTB-Plus-User] Dispersion model for pentacene crystal

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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