[DFTB-Plus-User] Fragment based optimization

[Maity, Sayan]

Hi Bálint,
Actually, I need to do both calculations,  first optimization i.e. MovedAtoms in the Driver section, and then another test without the Driver section i.e., single point calculation.
Best,
Sayan
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint Aradi <aradi at uni-bremen.de>
Sent: Friday, June 3, 2022 13:34
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Fragment based optimization

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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