Tutorial 3: a transition state search with a partial Hessian*
This tutorial will teach you how to:
- calculate a partial Hessian
- do a constrained TS search using the partial Hessian
In this "advanced" tutorial we consider a slightly more realistic system. Some of the calculations may require 20 minutes to run on a two core machine.
Step 1: Create the system
Step 2: Calculate a partial Hessian
Step 3: Transition state search with a frozen substrate