[DFTB-Plus-User] Fixed Charge Question

Mandelle Danser mdanser at nd.edu
Thu Mar 18 16:17:48 CET 2010


I have been having trouble having charges behave properly and am trying to
investigate ionic substances.  Is there any way to specify initial charges
and not have them change during an optimization.  I know you can set the
flag ReadInitialCharges, but if the charges in my charges.bin file are not
the correct ones I wish to use, is there a way to write my own charges in?
 Thank you.
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