[gpaw-users] Vibrational analysis for TS

[Sahoo, Gokarneswar]

Hi all,

I am calculating the Transition state for a C-O bond breaking for an alcohol. So there are other atoms connected to the carbon atom and H is connected to the Oxygen atom.
My question is "should I fix the position of the Hydrogen atom, if yes, How should I do that?"

Thanks and regards

GSahoo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20150211/e80d1485/attachment.html>