UT theoretical chemistry code forum

Thanks so much :)

Hi,

I apologise in advance if this is a super silly question but essentially I want to see the activation barrier for removing a metal from a ligand. What I am doing is having the initial starting point (with the metal attached to the ligand) and then the final shot is the metal dissociated from ...

Thank you so much! I appreciate it :) Thank you also for the explanation as it made it super clear to me. Will be giving them a go now

Hi,

I was just wondering if I am able to run NEB calculations with VaspSol? Such as the following?
LSOL = .TRUE.
EB_K = 35

Also I was wondering if IOPT = 3 is the best way to go and how do you know when you should change the IOPT?

NSW = 500 (number of ionic steps)
ISMEAR = 0 (gaussian smearing ...