[DFTB-Plus-User] SK tables for As-O and As-C

[Ganapati Natarajan]

Dear Balint,

With regard to your earlier email.

Did the parametrisation generators get incorporated into the new DFTB+
release?

I am still working on the problem with all-electron methods at reduced
system size hence am keen to try out DFTB with As-O/As-C parameters.

Regards and Stay safe,

Ganapati



On Thu, 30 Jan 2020 at 17:13, Bálint Aradi via DFTB-Plus-User <
dftb-plus-user at mailman.zfn.uni-bremen.de> wrote:

> Dear Ganapati,
>
> > I need parameters for As-O and As-C interactions. The available
> > chalco and hybrid SK sets on dftb.org <http://dftb.org> only  have
> > As-S-H  and Ga-As-S-H interactions. I could not find any other
> > references in the literature. Please advise on how to obtain or on
> > the method to generate As-O and As-C parameters.
>
> We are working on preparing the parameter generators for being publicly
> available in the next DFTB+ release, planned in about two months time. I
> hope, that would still fit into your schedule.
>
>   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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-- 
Regards,
Gana

--
Dr. Ganapati Natarajan
Principal Scientist
International Centre for Clean Water (ICCW)

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