Tutorial 5: HCN Isomerization Reaction
This tutorial consists of several steps to study the isomerization reaction of HCN:
- Geometry optimization
- Linear transit
- Quick frequency calculation
- Transition state search
- Accurate frequency calculation
- IRC
Step 2: Create a rough approximation for the transition state geometry
Step 3: Finding the transition state: prepare approximate Hessian
Step 4: Search for the transition state
Step 5: Calculating frequencies at the transition state
Step 6: Following the reaction coordinate
