Initial geometries for Nudged Elastic Band
Clicked A Few Times
9:51:21 PM PDT - Thu, Apr 11th 2013
I'm wondering if there is a way to give any guidance to the NEB algorithm regarding the initial set constructed by linear interpolation between the starting and ending geometries, both to speed along convergence if I have a good guess at the transition state geometry and because the linear interpolation can give some very bad structures that blow up and kill the job.

Thanks for any help.


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