[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 15

Bálint Aradi aradi at uni-bremen.de
Thu Dec 29 19:20:13 CET 2016


On 12/25/2016 10:04 AM, samala nagaprasad reddy wrote:
> Dear Bálint, Thanks for your reply. I have seen a publication, which
> having all HubbardDerivs and dampXH (J. Chem. Theory Comput. 2013, 9,
> 338−354. Table 1 and 3) with mio parametrization. I am using them
> with mio-0-1 set. Could you please let me know whether I am doing
> correct or not?

Those are only benchmarks to show the superiority of the 3ob set. While
you can use the parameters there with the mio-set, you would be somewhat
incosistent (as the repulsives were fitted without taking those 3rd
order effects into account). I'd recommend to use the 3ob set instead.

  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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