[QE-users] Geometry of Transition state

PARISA ALAMDARI p.alamdari at aut.ac.ir
Thu Jan 17 10:27:58 CET 2019


​Dear QS users,
I used constraint calulation using pw.x to find transition state in a reaction. Is there any way to maximize the energy of  this estimated TS?
Thanks for your guides,
Best Regards,
Parisa
AUT, Iran

-- 
This email was Anti Virus checked by  Security Gateway.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190117/e5f02436/attachment.html>


More information about the users mailing list