[DFTB-Plus-User] suitable Slater-Koster parameter set

[Bálint Aradi]

Dear S. F. K. S. Panahi,

> I wonder which Slater-Koster file is suitable for this structure, where
> boron parameters (B-N, B-C) avalable only in matsci parameter sets but
> mio parameter sets is more suitable for bio molecules as indicated in
> WWW.DFTB.ORG <http://WWW.DFTB.ORG> .
> 
> I really appreciate your help in advance.

Yes, unfortunately the biological sets do not contain B so far. (B is
somewhat tricky in many respects...) You can try the matsci and compare
against ab initio results on small systems, but for bio molecules it may
be far from optimal.

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/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 833 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180904/e519975b/attachment.sig>