[DFTB-Plus-User] Fragment based optimization

[Maity, Sayan]

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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