UT theoretical chemistry code forum

Follow up:

The problem calculation I was describing earlier has been worked on further. It turns out that there were two transition states very close to each other in geometry. One was not what we were expecting, thus was deemed an anomaly, however, was in fact a transition state. Interestingly ...

Hello all,

I am new to using VASP and your tools so please excuse my possibly rudimentary questions.

I am investigating the dissociation of a moderately sized organic molecule on a surface, and attempting to calculate a activation barrier using the DIMER method. I have not run a NEB on the system ...