electron density cube file after DFTB

Bálint Aradi ar... at bccms.uni-bremen.de
Tue Apr 21 07:55:53 UTC 2009


> For example it is possible to have different basis functions
> for C-H and C-O parameters (might not be a good idea, but the
> method allows for it). The electron density is not directly
> linked to the electrostatic potential used (also true for SCC-DFTB)
> or is relevant for the XC energy.

 Yes indeed, you're right. The approach I described is based on the
assumption, that one uses consequently the same basis functions for a
given element for all its interactions within a system (which is the
common praxis in the DFTB-community). If one lifts this constraint,
extraction of orbitals is impossible, I agree.

   Best regards


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of

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