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Transition state search using CASTEP in Material Studio – English Tutorial
Автор: Piotarock Insights
Загружено: 2022-12-28
Просмотров: 2685
Описание:
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.
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