[DFTB-Plus-User] MATSCI Wavefunction coefficients

Johannes Frenzel johannes.frenzel at theochem.rub.de
Wed Oct 24 21:46:56 CEST 2012


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.
Cheers,
Johannes

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