Quantum Chemistry Lab

Welcome to the github repository of the Quantum Chemistry Lab course!

This is an introductory class on quantum chemistry that covers both some theory and practical aspects of computational quantum chemistry.

This repository collects:

• The notes from this class. PDF files for the chapters can be found in the pdfs folder. These notes are typed in XeLaTeX and are freely available for anyone to download and use (under a Creative Commons license). The notes use the Noto Sans and Barlow Condensed open-source fonts.
• The tutorial used in class to introduce students to psi4. These can be found in the Notebooks folder. If you have psi4 installed you can practice along doing these computations.
• The assignments used in class. These can be found in the Assignments folder.

Notes

The full set of notes in pdf format is available here. Pdf files for the individual chapters can be found here:

1. Basics
2. The Born-Oppenheimer approximation
3. Hartree-Fock theory
4. Characterization of stationary points
5. Basis sets
6. DFT
7. Geometry optimization and transition states
8. Open shells
9. Correlated methods
10. Thermochemistry
11. Modeling interactions (SAPT and PCM)

Jupyter Tutorials

1. Introduction to Jupyter
2. First computation
3. The input
4. Hartree-Fock theory (notebook with output)
5. Characterization of stationary points
6. Basis sets
7. DFT
8. Open shells
9. Optimization of transition states
10. Modeling interactions (SAPT and PCM)

Jupyter Assignments

1. Geometry optimization
2. Isomer stability
3. Hartree–Fock theory

Youtube videos

Study guide

1. Read notes on the basics of quantum chemistry. Go through the first computation tutorial.
2. Read notes on the Born-Oppenheimer approximation of quantum chemistry. Go through the input tutorial and work on the geometry optimization assignment.
3. Work on the isomer stability assignment.
4. Read the Hartree-Fock theory, then work on the Hartree-Fock theory tutorial.
5. Read the note chapter on stationary points and work on the corresponding tutorial. Once you are done, work on the Hartree–Fock theory assignment, which covers both HF and stationary points.