UT theoretical chemistry code forum

I tried to run cl-NEB with the D2-method for calculating a CO2 dissociation energy on Pt(111).

But the force could not converge at all.

I have not seen that way, using the cl-NEB with D2-method.

There was a case that was successful in that way?

The CI-NEB does not really care how the forces are calculated. Yes, we do barrier calculations using D2.

You can try the same calculation without dispersion and see if that converges. If the problem is really due to the D2-method, I would be very surprised.