[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,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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