[DFTB-Plus-User] Phosphorus Parameter files

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed Jun 24 16:14:26 CEST 2009

Dear Mandelle,

> I was trying to run DFTB codes on molecules containing Phosphorus.  None of
> the codes on the site seem to implement files for this element.  What is
> usually done for molecules using elements not accounted for in the codes?Thank
> you.

 It is not the codes, which implemement phosphorus. It is the
parametrisation, which should be there, which is independent of the
codes. Apparently, nobody published P-parameter. It is a sort of long
awaited request, but it seems, that none of the people generating
parameters had initerest in that, or maybe were not able to generate
something general enough to be useful.



Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 252 bytes
Desc: OpenPGP digital signature
Url : http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20090624/375ba302/attachment-0001.pgp 

More information about the DFTB-Plus-User mailing list