Can I use NEB to find the charge transfer intermediate ?
Houwen
linu... at gmail.com
Sat Apr 4 12:13:20 UTC 2015
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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