[DFTB-Plus-User] as2s3 optimization

[Bálint Aradi]

Dear Veerpal,

> Still i am unsuccessful to complete the optimization of As2S3. and i
> am getting confused about taking shells for maximum angular momentum.
> Because in the example of GaAs given in the dftb+ manual there is
> written "p" for max angular momentum of As, but as you told by seeing
> from the slater koster files i should take "d"..

It depends strongly on, from which set you take your parameters. The As
in hyb was created using angular momenta up to "p" only, why the one in
the chalc set was done with angular momenta up to "d".

  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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