Basics of performing DFT calculations with Q-Chem
1:25:22
YouTubejkquantum
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 ...
1.9K viewsSep 19, 2023
Density functional theory DFT Basics
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