UT theoretical chemistry code forum

Dear NEB users,

I want to calculate the reaction barrier for a reaction, which has 3 reactants, like A + B + C ---> D.

Can I calculate it directly? Or I have to break down the reaction into different steps, like A + B ---> E, then E + C ---> D. And calculate the barrier for each reaction?

Thanks, Yu

You can certainly set up NEB calculations based upon whatever assumed reaction mechanism that you think is feasible. That said, the algorithm will relax to a minimum energy path crossing first-order saddle points, so if there is no single saddle for a reaction (e.g. A + B + C ---> D, which by the way, I think is very unlikely to exist) the NEB will relax to the nearest actual reaction pathway (e.g. A + B ---> E, then E + C ---> D).

Yes its very easy . I thinks you are do it
and is very unlikely to exist) the NEB will relax to the nearest actual reaction pathway (e.g. A + B ---> E, then E + C ---> D).
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