[DFTB-Plus-User] Charge specification and units
balint.aradi at bccms.uni-bremen.de
Fri Apr 26 10:43:37 CEST 2013
Dear Sébastien Nénon,
> 1- In the PointCharges group, does the Charge parameter take into account the point charges or just the molecule?
> If for example, I want to calculate the energy of a molecule with a charge of -0.5, next to a point charge of +0.5. Do I have to set the Charge to -0.5 or 0?
The Charge option specifies the charge of the quantum mechanical system
(your molecule). So you would have to set Charge to -0.5 accordingly.
> 2- For geometry optimization, the MaxForceComponent is in eV/A° or Ha/a0 ?
Everything is per default in atomic units (Ha/a0 in this case) unless
you explicitly specify other units in square brackets (e.g.
MaxForceComponent [eV/AA] = ....).
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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