How to Run DFT Calculations in DMol3|A Beginner's Guide to Running DFT Calculations| Material Studio

Welcome to this beginner-friendly tutorial on performing geometry optimization using the DMol3 software!

In this video, you'll learn how to:

Prepare an input file: We'll guide you through creating the necessary input file for a geometry optimization calculation.
Set up the calculation: Learn how to specify the calculation parameters, such as the exchange-correlation functional and basis set.
Run the geometry optimization: We'll show you how to submit the calculation and monitor its progress.
Analyze the results: Learn how to interpret the optimized geometry and energy from the output file.
This tutorial is perfect for beginners who want to learn the basics of geometry optimization using DMol3.

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