[DFTB-Plus-User] F-S skf file
balint.aradi at bccms.uni-bremen.de
Thu Sep 4 11:05:46 CEST 2008
> I want to optimize a compound which include C，N，H, S, F elements. So I need S-F.skf and F-S.skf files. But I did not find these two files in the mio-0-1 and pbc-0-1 directory. Any suggestions? Thank you very much in advance!
At the moment, there is no S-F parameterisation. Depending what you do,
either the pbc set should be extended with S or the mio set by F.
Unfortunately, I'm quite unsure, if anyone of us plans that in the next
future. Eventually it could be made in the framework of a collaboration,
provided there is enough man power on our side for that. Regarding the
possibility of such a cooperation, Prof. Thomas Frauenheim should be
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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