[DFTB-Plus-User] Phosphorus Parameter files

[Bálint Aradi]

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.

  Cheers

     Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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