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

[Gao Bin]

Dear Bálint,

Thank you for your kind reply. I read the XML documentation. I can see there contains the information of exponents and confinement potential, but there is no fitted coefficients for the atomic basis functions, although I can find them at the website of waveplot. Therefore, will the coefficients be added in the SK files later or not?

Moreover, I found two radii in the tag, for instance <Wavefunction>3.0 3.0 </Wavefunction>. May I ask what it means?

Thank you again for your help.

Cheers
Gao
________________________________________
From: dftb-plus-user-bounces at mailman.zfn.uni-bremen.de <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint Aradi <aradi at uni-bremen.de>
Sent: Monday, April 13, 2015 9:46 AM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] information of basis functions and confinement potential

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/