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

[한대호 (화학과/대학원생)]

Dear siddheshwar chopra,


You can find out parameters corresponding to 3ob set here:

https://www.dftb.org/parameters/download/3ob/3ob-3-1-cc/


I added the following to the hamiltonian block, and it seems to work well.


-------------------------------------

Dispersion = DftD3{}

ThirdOrderFull = Yes
HubbardDerivs{
C = -0.1492
H = -0.1857
  }
DampXH = Yes
DampXHExponent = 4.00
---------------------------------------

Sincerely,
Daeho Han


________________________________
보낸 사람: siddheshwar chopra <sidhusai at gmail.com> 대신 DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>
보낸 날짜: 2018년 5월 24일 목요일 오후 3:35:03
받는 사람: User list for DFTB+ related questions
제목: Re: [DFTB-Plus-User] Dispersion model for pentacene crystal

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<mailto: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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