nwchem 6.3 NEB calculation with midpoint
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Gets Around
7:50:52 AM PDT - Wed, Jun 19th 2013
By the way.
In
https://nwchemgit.github.io/index.php/Release62:Nudged_Elastic_Band_%28NEB%29_and_Zero_Temper...
second formula [
[1]
] for Linear interpolation between three geometries is wrong.
When i = nbeads, R[i] <> last geometry.