UT theoretical chemistry code forum

Thank you very much for your advice! I learned a lot about CINEB and dimer.

Dear Professor,

Thank you very much for your time on this! I will try your suggestion.
But I want to know If it's because of the low barrier or even no barrier that I can't find saddle point beteen reactant and product.

Dear Professor, I came across a problem while running dimer simulation. I am working on systerm which the hydroxyl of chlorophenol will be dissosicated on the metal oxide surface. The TS was first pre-converged to 0.3 ev/A by CINEB. I used the IOPT= 3 because IOPT=7 cannot converge. And because of t...