[DFTB-Plus-User] keeping charges on selected atoms constant

[Jacek Jakowski]

Jakub,

you should  turn off SCC iterations and use NCC-DFTB.
Jacek

On Mon, Oct 29, 2012 at 7:24 PM, Jakub Kaminski <kaminski at caltech.edu>wrote:

> Dear all,
>
> is there a possibility in DFTB+ to perform calculations where I assign
> initial charges to some atoms and keep them frozen during SCC iterations,
> while optimizing remaining charges in the system? Maybe I overlooked, but I
> don't see such an option in manual.
>
> Best regards,
> Jakub Kaminski
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