UT theoretical chemistry code forum

Hello,

Is it possible to do 2 neb paths in one run itself? Or if i want to break a path into two parts, is it possible? (for eg: site 1 to site 3 is broken up as first half being site 1 to site 2 and second half being site 2 to site 3)

Thank you.

You can certainly have two steps in a single path. I typically discourage that for two reasons. First, if you have an intermediate minimum, you probably want to find that by minimization. Then, if you know the intermediate minimum, you can run the two NEB calculations at the same time and so there can be some efficiency gain. I think that is what you are suggesting as well, and I recommend it.