Introduction to Quantum Chemistry Simulation
Published 4/2025
Duration: 7h 6m | .MP4 1280×720, 30 fps(r) | AAC, 44100 Hz, 2ch | 2.51 GB
Using Gaussian Based Quantum Chemistry Software to Simulate Chemical Systems
What you’ll learn
– Understand the basics of using quantum mechanics to simulate chemical systems
– Run simulations of real chemical systems using Psi4
– Identify the correct method and basis set to use for different types of problems
– Calculate energies and optimized geometries
– Evaluate thermodynamic quantities of molecular systems
Requirements
– Students should have completed roughly the equivalent of an advanced high school chemistry course.
– No programming experience is required.
Description
This course has been created by the MolSSI, an internationally renowned organization that advances the state of molecular simulation within the academic and professional community.
Topics covered include:
Installation and usage of Psi4.
The key choices that go into running a quantum simulation, such as method and basis set.
How basis sets work.
Basis set selection.
Calculating energies.
Running geometry optimizations.
Dealing with Basis Set Superposition Error.
A basic introduction to multiconfigurational methods.
Calculating thermodynamic quantities, such as heat of formation.
Evaluating excited states.
Who this course is for:
– Researchers beginning the process of running quantum chemistry simulations
– Ideal for undergraduates, first-year graduate students, and researchers interested in branching into quantum simulation
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