Can I use NEB to find the charge transfer intermediate ?

Florian Schiffmann flosch... at
Mon Apr 6 18:18:40 UTC 2015


if the different charge states are difined by geometrical changes to your 
system DFT should find the appropriate charge if you start from the 
corresponding geometry. 
First question is, can you setup geometry optimizations which end up in one 
or the other state?
If so, use the optimzed geometries as end points for your NEB and it should 
find the correct transition state. We did something similar for polaron 
hopping and it did kind of work, even so it might not be trivial to 
interpret what is going on.

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