Low barriers from CI-NEB calculations

[Natalie Austin]

Hello Marcella,

I ran an NEB with the end points relaxed. The energies of the endpoints did 
not change significantly and the highest point is still on the second 
point. I've attached the input, output and energy file.

Natalie

On Monday, July 18, 2016 at 10:45:13 AM UTC-4, Marcella Iannuzzi wrote:
>
>  Hi Natalie,
>
> apparently the TS is already at the second bead of the NEB, very close to 
> the initial state (the RMSD is the smallest 0.307756). 
> This is unusual. Are you sure that the initial state is optimised? What 
> happens if you allow the optimisation of the end points during the NEB?
>
> Regards
> Marcella
>
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