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

[I-Lin HO]

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

Best regards
I-Lin Ho

Arun Sharma <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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