[DFTB-Plus-User] Fragment based optimization

[Bálint Aradi]

Dear Sayan,

are you looking for MovedAtoms?

Best regards,

Bálint


On 03.06.22 13:16, Maity, Sayan wrote:
> Hi all,
> Can anyone help if it is possible to optimize geometry in dftb+ in a 
> fragmented manner?  For example, for a supermolecule XY, I want to 
> consider X as a radical and Y as a neutral molecule but the whole XY 
> molecule should be optimized within dftb+.
> 
> In other quantum packages like in Gaussian fragment-based approaches are 
> present, so I am wondering if this is possible with dftb+ also. I found 
> in the dftb+ manual that the number of atoms in one molecule can be 
> described by "AtomRange" but this has been only implemented for 
> transport calculations but not sure if this can be used for normal 
> geometry optimization.
> 
> Thanks.
> 
> Best,
> Sayan
> 
> 
> 
> 
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-- 
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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