manual   quickstart   instguide   update   basis

Next: 46.4.7 Optimizing counterpoise corrected Up: 46.4 Examples Previous: 46.4.5 Transition state of   Contents   Index   PDF

46.4.6 Reaction path of the HCN - HNC isomerization

The following input first optimizes the transition state, and then performs reaction path calculations in both directions. The results are plotted.

This produces the plots

Image hcn_eopt
Image hcn_dist 2018-03-17