Dear ORCA User,

I am trying to find out the transition state of a reaction using NEB-CI but not able to converge the transition state. The example given in the ORCA input library works fine. Even the simple organic reaction mechanism it works well.

But in the case of bigger molecular reactions, the transition state does not converge. Can I obtain the exact transition state by increasing the value of Nimages. If yes how can we choose the exact Nimages value for a particular transition state?

Secondly is there any relation between Nimages with a number of cores of the processor?

Thanks in advance

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