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- Wed Nov 09, 2016 11:30 pm
- Forum: VTSTTools
- Topic: Can you calculate the reaction barrier for a reaction with 3 reactants directly using NEB?
- Replies: 2
- Views: 10984
Can you calculate the reaction barrier for a reaction with 3 reactants directly using NEB?
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