[DFTB-Plus-User] Three numbers in first line of some SDK files

[Bálint Aradi]

Dear Mike,

> I just dowloaded the 'halorg-0-1' parameter set from dftb.org
> <http://dftb.org> and found that the 1st line of the C-C.skf file
> contains three numbers:
> 
> 02 850 2

The third number should indicate the maximal angular momentum ("p" in
this case). Some SK-files have it, however, DFTB+ just ignores it.
Unfortunately, I can't help in using the SK-files in Gaussian. But if
you find out, the mailing would be grateful for a short notice about how
to do it. :-)

  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/


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