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

[Bálint Aradi]

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/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 836 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150507/981058e9/attachment.pgp>