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- Tue Apr 09, 2019 6:02 am
- Forum: VTSTTools
- Topic: how to avoid dimer search leading to TS with high barrier
- Replies: 1
- Views: 9967
how to avoid dimer search leading to TS with high barrier
Hello guys, In a adaptive KMC step, a number of dimer searches are launched to find possible events. But, I find that some dimer searches converge to improbable transition states with very high barriers (tens of eV). Even worse is that these dimer searches often far from the initial state and also t...