[DFTB-Plus-User] As2S3 optimization

[veerpal kaur dhiman]

Dear Sir ,

How can i know that in parameterization which shell is used for maximum
angular momentum ? or what configuration is used?

Thanks
 Veerpal

On Wed, Feb 11, 2015 at 3:54 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Veerpal,
>
> > But Sir for sulphur (S) electronic configuration is 1s2 2s2 2p6 3s2 3p4
> > then should i still take 'd' for max ang momentum of S??
>
> What matters is, how the parametrization was made, and which valence and
> polarization orbitals where taken into account. Therefore, make sure,
> you stick to the documentation when setting the MaxAngularMomentum as
> anything else could lead to unphysical results.
>
>   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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