Hi
I am trying to find the transition state for water adsorption on a mineral surface using VASP. I have optimized the adsorption geometry and final geometry (surface and water molecule around 5 angstrom far apart). While I would like to try C-NEB, I have started with NEB. Using 5 images, I got the ...
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- Thu Feb 09, 2012 5:02 am
- Forum: VTSTTools
- Topic: NO Transition state!!!
- Replies: 0
- Views: 13049