Figure 12. Grid-based visualization of the optimization process.
Similar to the optimization process, the structure and curves from the
IRC calculation can also be viewed in real time. An example
proton-transfer process from the C of the carboxyl group to the N of the
amide group in glycine (Figure 13) reveals the TS as the starting point
of the IRC calculation (step size, 0.06 Bohr; maximum number of steps
taken in each trajectory, 10). The two trajectories’ final structures
were similar to those for the reactant and product, respectively.