[DFTB-Plus-User] information of basis functions and confinement potential

[Bálint Aradi]

Dear Gao,

> Thank you very much for your detailed reply. But may I ask if DFTB+ is going to change to grid based atom code, then everything will be numerical, am I right?

Depends what you mean with "everything will be numerical". Actually, not
much will change, apart of the fact, that the basisfunctions won't have
STO coefficients but defined only on a grid instead. Othwerise
everything remains the same.

  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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