This lesson created for the Molecular Sciences Software Institute (MolSSI) teaches users fundamentals of performing quantum chemistry calculations. The material is designed for undergraduate or other early career students, who have basic familiarity with Python syntax, plotting with matplotlib, and using numpy. If students are unfamiliar with these python skills, we recommend the Python Data and Scripting for Computational Molecular Science lesson from MolSSI. You can also see a full list of MolSSI’s Educational resources.
This material was used at the MolSSI workshop at the MERCURY Confernece on Computational Chemistry in 2019.
Many instructors like to provide their students with pre-filled jupyter notebooks that contain some of the larger code blocks and examples. You can find complete jupyter notebooks for each lesson in the code folder of the GitHub repository from which you could develop notebooks for students.
This lesson is under development, please report issues to the GitHub repository
Prerequisites
Students should be familiar with the syntax of python programming, plotting with matplotlib, and using the numpy library in a jupyter notebook.