tutorials for quantum chemistry
Learning quantum chemistry requires both theoretical understanding and hands-on programming experience. Reading alone is not sufficient. Implementing methods yourself—even simplified versions—will dramatically deepen your understanding.
Below are several excellent resources that I strongly recommend.
Notes on Quantum Chemistry – Professor David Sherrill
https://vergil.chemistry.gatech.edu
Under the Resources tab, there are comprehensive and clearly written notes covering Hartree–Fock theory, electron correlation, coupled cluster methods, and more. These are excellent references for both coursework and research.
You should not merely skim these notes. Work through the derivations, check intermediate steps, and try to reproduce key results on your own.
Programming Projects – Professor Daniel Crawford
https://github.com/CrawfordGroup/ProgrammingProjects
This repository contains a series of structured programming projects that guide you through implementing:
- Hartree-Fock
- Second-order Møller-Plesset perturbation theory (MP2)
- Coupled cluster theory with singles and doubles (CCSD)
- Configuration interaction singles (CIS)
- Davidson-Liu algorithm for matrix diagonalization
These projects are particularly valuable because they bridge theory and implementation. If you can successfully complete these projects without copying solutions, you will have a solid foundation in electronic structure programming.
Computational Chemistry Tutorials – Professor Fang Liu
https://liu-group.github.io
These tutorials provide practical introductions to running and analyzing computational chemistry calculations. They are especially useful for learning how to:
- Set up calculations properly
- Interpret output files
- Connect theoretical methods with chemical insight
How to Use These Resources
A common mistake is to read passively or clone repositories without implementing anything yourself. That approach does not work. To truly master quantum chemistry:
- Read actively and derive equations yourself.
- Re-implement algorithms from scratch.
- Debug your own code.
- Compare your results with reference implementations.
- Repeat.
Struggling with derivations and debugging is not a sign of weakness — it is part of the training process.
A Suggested Path
For students interested in method development:
- Review Hartree–Fock theory carefully.
- Implement a minimal RHF program.
- Add MP2 correlation.
- Study coupled cluster theory.
- Implement CCSD energy equations.
- Explore tensor libraries and performance optimization.
This progression will give you both conceptual clarity and practical skills.
Final Remark
Quantum chemistry is not mastered by watching lectures or reading slides. It is mastered by deriving, coding, testing, and refining.
Read carefully. Practice consistently. Be patient with yourself.
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