Can I use NEB to find the charge transfer intermediate ?

[Abhishek Bagusetty]

Hi,

I think it would be critical to set up an optimized geometries for the 
initial and final states which shows a clear distinction of charge 
transfer.  Interpolating replicas between initial and final states should 
give a good starting point for the NEB. It could be important to set the 
parameters for NEB convergence criterion depending on the barrier of 
reaction to capture the energetics well.  

We have performed some proton hopping calculations and it sort of worked 
out for us.

Abhishek

On Saturday, April 4, 2015 at 8:05:28 AM UTC-4, Houwen wrote:
>
> Dear CP2K users:
>  Can I use NEB to find the charge transfer intermediate ? 
>  Like this process, from D- + A  to  D + A-, if we consider this a inner 
> sphere step, there must be an intermediate or transistion state . My 
> confusion is how to find it out ?
>
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