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

[Bálint Aradi]

Dear Gao,

> But how could we know the basis functions (the coefficient, angular
> number, exponent, see for example eq.(3) in J. Chem. Theory Comput.
> 2013, 9, 338) and the confinement potential (or the wave function
> compression radius if harmonic potential used, see eq. (4) in J. Chem.
> Theory Comput. 2013, 9, 338)? Do we have to read the original
> literature? Or is it possible to find such information in the parameter
> files? Thank you in advance.

The SK-files on DFTB.ORG always contain a documentation section (see XML
documentation at the end of every SK-file), which contains the relevant
paramaters about the the SK-files were created.

  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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