[DFTB-Plus-User] Charge specification and units

sn 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

Best regards

Sébastien Nénon
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