UT theoretical chemistry code forum

dear professor.

I used Cl-NEB calculation for H2O dissociation on Pt(111).

Then forces were well converge. (At first, IBRION = 3 and POTIM = 0.01 and then IBRION = 1, POTIM = 0.1)

Calculated activation barrier which is estimated by cl-NEB is about 1.39 eV.

But the activation barrier of other ...

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?