[DFTB-Plus-User] Charge specification and units
sebnenon at yahoo.fr
Fri Apr 26 10:30:38 CEST 2013
Dear DFTB+ users,
I have two questions regarding the hsd input file.
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?
2- For geometry optimization, the MaxForceComponent is in eV/A° or Ha/a0 ?
I thank you by advance
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