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I'm trying to run a quite complicated NEB optimization with (hopefully) one intermediate structure.

But before losing time, I was wondering:

  • how does ORCA treat that intermediate?
  • does ORCA optimize both the CIs?

On the ORCA forum, I wasn't able to find any of these answers

Thanks

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As far as I know, there's no method available for optimizing intermediates with NEB. Same goes for multiple TS. CI-NEB only has one climbing image, which will converge towards the highest point on the band.

The workarounds you have is to use a sufficiently large number of images in hope that you get an image close to the intermediate, which you can then use as a starting point for a geometry optimization. To get the other TS, you can then do another CI-NEB from the intermediate to the product or educt depending on which TS is still missing.

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