[DFTB-Plus-User] Charge in dftb+ calculations

[Anshu Gaur]

Dear all,

I am trying to add charge to a molecule (different amount of charge on 
different atoms of same type), which can be done by using 
"InitialCharges" option in the Hamiltonian. However, this only 
applicable if I do SCC calculation. SCC routine re-distributes charges 
equally among all atoms if the Charge (total charge in the system) is 
provided.

Is there a way to include Initia -charges and do non-SCC calculations so 
that charges added on different atoms remain as defined during 
calculations (such as force on atoms or other properties)?

Can MaxSCCIterations be set to '0' to avoid re-distribution of charges, 
or SCCTolerance be set to an arbitrarily high value so that SCC 
converges without any re-distribution of charges?

Regards,

Anshu