[DFTB-Plus-User] DFTB+ parameters for additional atoms

[Bálint Aradi]

Dear all,

Indeed, if you have access to Materials Studio, you can use their 
GUI-based parameterization toolchain.

Alternatively, if you are fine with using command line tools, you can 
use the skpar package

https://github.com/dftbplus/skpar

to generate the electronic tables yourself. As for the repulsive, there 
are several options out in the wild. Currently, several groups I know use

* Curvature constrained splines

https://github.com/Teoroo-CMC/CCS

* and the ChiMES force-field

https://github.com/rk-lindsey/chimes_lsq

Please note, that those tools are not our developments, so you should 
contact their respective authors for any support queries.

Best regards,

Bálint



On 22.05.23 08:00, I-Lin HO wrote:
> Hi.
> 
> The software application known as "BIOVIA Materials Studio" offers a 
> comprehensive parameterization tool specifically for Slater-Koster 
> library files. For further guidance and information on this tool, please 
> refer to its introductory documentation, particularly page 8. You can 
> access the document through the following link:
> 
> https://www.3ds.com/fileadmin/PRODUCTS-SERVICES/BIOVIA/PDF/Materials_Studio_Course_Catalog-biovia.pdf <https://www.3ds.com/fileadmin/PRODUCTS-SERVICES/BIOVIA/PDF/Materials_Studio_Course_Catalog-biovia.pdf>
> 
> Best regards
> I-Lin Ho
> 
> Arun Sharma <anonymousarun at gmail.com <mailto:anonymousarun at gmail.com>> 
> 於 2023年5月22日 週一 上午1:09寫道：
> 
>     Hello,
> 
>     I wonder if there are additional atomic parameters and interactions
>     sets for atoms not currently present in the DFTB parameter sets on
>     the website.  For example, I am interested in simulating systems
>     that contain tetrafluoroborate anion, FB-(F)F. However, I have not
>     across B-F interaction sets. Is anybody aware of a parametrization
>     procedure to add new atomic interaction pairs to DFTB, or if any
>     proprietary software already includes parameters beyond those
>     provided at the link.
> 
>     Thank you,
>     _______________________________________________
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> 
> 
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-- 
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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