[DFTB-Plus-User] As2S3 optimization

[Bálint Aradi]

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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