Quantum Chemistry

CHEM 3PA3 Quantum Mechanics and Spectroscopy. An introduction to quantum chemistry and its applications in spectroscopy and structure and unusual phenomena at the nanoscale. The main course content is conveyed through, and assessed by, Jupyter notebooks, and uses the JupyterBook toolbox. GitHub Classroom is used for assessment.


  • Course Introduction video and slides.

  • Syllabus

  • Marking Scheme

  • Videos

  • Final Exam April 23, ABB-264

  • Meeting times (online components are hosted on MSTeams)

    • Monday, 1430-1730; HH305 (last name starts A-K) (discussion)

    • Monday, 1430-1730; ABB-A404 (last name starts L-Z) (discussion)

    • Tuesday, 1430-1530; HH305 (lecture/tutorial)

    • Tuesday, 1530-1630; ABB-264/266A (office hours)

    • Friday, 1730-1830; online (by default) ABB-264 (by request) (office hours)

    • April 23. Final Exam. See the details!

  • Learning Objectives:

    • Know, understand, and use the key equations of quantum mechanics for chemical applications

    • Understand and apply the key concepts of quantum chemistry.

    • Read, write, and use common quantum chemical notation.

    • Know the ground-state wavefunctions, eigenenergies, quantum numbers, and selection rules for important exactly-solvable Hamiltonians. Be able to use these systems to (approximately) model real atomic and molecular systems.

    • Know, understand, and apply quantum concepts to atoms & molecules.

    • Know, understand, and apply approximate computational strategies and their associated practical computational methods


  • Assignments will be turned in using Github Classroom. To learn more about Github Classroom, see our tutorial and GitHub’s video. Each assignment will be assessed both on GitHub (for correctness and quality) and through an interview (for depth of understanding). Your exam will have the same format as the assignments.

  • Extra Points may be earned by making pull requests to this repository. The aim is to encourage you to contribute/refine content that benefits other students. While all contributions ar e encouraged, if you wish to ensure that extra credit will be granted, ask for prior approval/guidance from the instructor. More information is available here.

  • Auditing the course is allowed. This course was designed to help self-motivated independent learners. GitHub classroom assignments should be accessible, and auto-graded, without issue. Personal support is, unfortunately but necessarily, much more limited.

Other resources

Using and Contributing

  • QC-Devs Code of Conduct: Treat others with respect, kindness, and empathy; assume they’re doing the same. Communicate clearly. Be helpful. Be open. Be nice. If someone says stop; stop.

  • How to Contribute: Contributions are accepted and encouraged!

  • CC0 version 1.0 license. But where we have reposted/adapted/linked content from other sources, they retain their own copyright/license.