UT theoretical chemistry code forum

Here's the initial and final state calculations along with the NEB. There's a few post processed figures/visualisations for materials studio in there too...

Thanks again.

Matt

Thanks for your reply. The only discrepancies I found between the input for the NEB and the endpoints was the use of the IDIPOL = 3 dipole correction. I had not used this before in the NEB, so now I have included it and it has made no difference... Would you be able to take a quick look at my files ...

Hi, I have a question regarding an NEB calculation I have been carrying out... My system is a PdCu(111) alloy and I am using NEB to find the transition state for dissociative hydrogen adsorption via Pd. Initially I minimised the energy of the two extrema, with the initial state being a physisorbed ...