Tutorial 3: a transition state search
This tutorial will teach you how to:
- do a geometry optimization
- watch the geometry optimization as a movie
- do a frequency calculation
- examine the eigen modes
- perform a transition state search
- make a few mistakes and fix them
Throughout we will consider the toy system of a periodic chain with three atoms in the unit cell.
Step 1: Create the H3 toy system
Step 2: Optimize the geometry
Step 3: Calculate the Hessian
Step 4: Search the transition state
