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

[Bálint Aradi]

Dear Jakub,

On 10/30/2012 12:24 AM, Jakub Kaminski 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. 

No, there isn't any possibility of this kind. We were playing with two
different approaches for this (constrained DFTB, penalty potential for
charge transfer), but non of them was really working as robust as we hoped.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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