[DFTB-Plus-User] Format of the Slater-Koster files
aradi at uni-bremen.de
Thu Sep 19 11:08:39 CEST 2019
> I wonder why the overlap values are so large, are not the RAW values
> normalised ?
The first few lines are only placeholders (historical heritage...).
Aftert that, the overlap integrals are less than one. For homonuclear
cases, identical orbitals (e.g. H-H Sss0) give values close to 1 (makes
sense), while different orbitals or heteronuclear cases yield values one
order of magnitude lower.
> To check this, I am searching where skHamCont and skOverCont are read
> from .SKF but have not found it yet,
The reading of skf and construction of the containers happens in
multiple steps at multiple places:
I hope this helps.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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