Usage Guide

This section provides examples of how to use the ts-workflow-examples package to perform transition state calculations.

Running Example Scripts

Navigate to one of the directories that contains example scripts inside the src/ts-workflow-examples directory. For example, to run a script from the geodesic_ts_with_hessian directory:

cd src/ts-workflow-examples/geodesic_ts_with_hessian

Run the desired script (for example, using_newtonnet.py):

python using_newtonnet.py

Example Scripts

Here are some of the combinations for which you can run the scripts: Geodesic TS with Hessian Using Mace Using NewtonNet Geodesic TS without Hessian Using Mace Using NewtonNet NEB TS with Hessian Using Mace Using NewtonNet NEB TS without Hessian Using Mace Using NewtonNet