[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 14

[Bálint Aradi]

On 07/22/2014 01:11 PM, SRKC Sharma Yamijala wrote:
> Dear Dr. Aradi,
> 
> Thank you very much for your answer. Would it be possible to tell the
> other point also, i.e., regarding the usage of the SKF files for non-scc
> calculations. 

Well, the SK-files contain the repulsive term, which is fitted against
ab initio reference calculations by using a given DFTB-Hamiltonian. In
the case of 3ob, it was a DFTB-Hamiltonian with SCC. So, using those
SK-files in non-SCC calculations is strictly speaking not correct. What
you can, however, try, to optimize the geometry with SCC = No, and then
reoptimize with SCC = Yes, then you may gain some computer time,
provided charge transfer is not a big issue in your system.

  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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