[DFTB-Plus-User] Further inquiry on the geometry optimization

[Iresh Shamika]

Thank you for your instruction

On Thu, May 7, 2015 at 6:14 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Iresh,
>
> > I want to calculate the energy of the molecules as a function of the
> > changing bong length at different desired values .Even though constrain
> > option is available it does not have any option to change the bond
> > length as desired to make as constant .
>
> Just create a geometry yourself by hand, where the two atoms making up
> the bond have the right distance from each other, and make sure, those
> atoms (and only those atoms) are not appearing in the MovedAtoms option.
>
>   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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