Basics of performing DFT calculations with Q-Chem

Описание к видео Basics of performing DFT calculations with Q-Chem

Hey! I made a presentation for my research group about performing DFT/computational chemistry calculations on catalyst molecules using Q-chem and thought I would share it. I hope it helps someone!

0:00 Introduction
1:09 Building molecules with IQmol
19:45 DFT calculation parameters
33:24 Setting up an input file
50:43 Navigating and using a Linux server
1:03:40 Starting, checking, and modifying Q-Chem calculations
1:14:56 Analyzing output files
1:22:22 Final tips and information for the next meeting

The paper I mentioned:
doi.org/10.1080/00268976.2017.1333644

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