Transition state search using CASTEP in Material Studio – English Tutorial скачать в хорошем качестве

Transition state search using CASTEP in Material Studio – English Tutorial

In this tutorial, we will learn how to create supercells, trajectory documents and perform transition state search calculations. We will also do a TS confirmation search which will reveal the minimum energy paths (MEP) and activation energy using CASTEP. Note: I have used ‘medium’ settings because this is just a tutorial. In your case, you should use more precise settings (fine or ultrafine). Plus, ensure that you go through the report carefully to check if there are any warnings. I also ignored the warnings because this video serves as a guide. If you love such content, subscribe and leave a thumbs up .