I have ran a Nudged Elastic Band (NEB) calculation using QuantumEspresso through Maestro to find the potential transition state. Within Maestro there is an option where you can select for NEB type calculation.
I used 5 images altogether (1 reactant, 1 product, and 3 extrapolated images). I believe that one of the output images (the third one specifically)
is the transition state. However, from my understanding, to verify this is indeed the transition state, one must calculate the vibrational frequency to determine whether there is one negative (hence imaginary) frequency as this indicate that I have a first order saddle point.
How do I do this frequency analysis within Maestro?
Is there an option where I can quickly select one of the output images and run a frequency analysis on it?
I have poke around a bit and found that there is an option to do a phonon calculation, is this the right thing to do?
I just want to determine whether one of the image I have is a transition state. So if there are other ways to do this, I am all ear!
Thank you for you time.
Disclaimer: I am no computational chemist nor an expert with Maestro. So forgive me if whatever I said is wrong and what I asked is naive.