How we can recognize tow step transition state in Dmol3?

Mohammad Soleimani @Mohammad-Soleimani-18

03 March 2019 1 6K Report

In the molecular simulation in the Dmol3 program, some of the reaction paths have two-step intermediates. How can we recognize these situation ?

Omar Faye

if you have two negative frequencies you must choose the one that seems correct et run a TS optimization c est ca qui te Donne le vrai path

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