[DFTB-Plus-User] MATSCI Wavefunction coefficients

[Bálint Aradi]

On 10/24/2012 09:46 PM, Johannes Frenzel wrote:
> On Wed, Oct 24, 2012 at 9:18 PM, david888 <david888 at uol.com.br> wrote:
>> Where I can find matsci wavefunctions coefficients?
>> I would like to make some tests with waveplot for this
>> set. The homepage just have wfc files for other sets.
> The wavefunction coefficients of the atoms you can find within the
> documentation at the end of the homonuclear Slater-Koster files (e.g.
> C-C.skf,O-O.skf).
> The only thing you have to do is to bring them into the waveplot format.

 You would have to transpose the coefficient matrices eventually (if I
remember correcly).

  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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