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Psi4Education banner logo


Psi4Education is the education and outreach program of the Psi4 electronic structure software package. Psi4Education offers a suite of "dry" computational chemistry lab activities, suitable for classes across the chemistry curriculum.

Getting Started

All lab activities and instructional materials are provided free of charge, and can be downloaded directly as a zipped archive or by cloning this repository. If you are a faculty member or instructor and would like to receive access to instructor guides, answer keys, and other resources, please contact us. In your request, please use Psi4Education in your subject line, and let us know your affiliation, institutional e-mail address, GitHub username, and a brief description of the course or courses where you would use the Psi4Education resources.

Required Software

Since Psi4Education provides computational chemistry labs, it might be expected that there is some required software to install or download in order for you or your students to enjoy these activities. Fortunately, however, all lab activities may be performed online using either the WebMO Demo Server or JupyterHub through our partnership with Chem Compute.

Available Resources

All laboratory activities can be found in the labs/ directory, within which all labs are separated into their own subdirectories. Psi4Education offers two distinct types of laboratory exercises:

  • WebMO labs, which utilize the WebMO graphical front-end user interface to facilitate performing quantum chemistry computations, and
  • Python labs, in which quantum chemistry computations, data collection, and analysis are performed using the Python programming language within the Jupyter notebook development environment.

Contributing to Psi4Education

There are several ways to become involved with Psi4Education, each of which are highly valuable, and will help Psi4Education to better serve the needs of the chemical education community at large. You can help by

  • submitting an issue if you find a mistake or want to request a new lab,
  • making your voice heard by participating in discussions on existing issues raised on this repository,
  • updating/adding features to existing content, or
  • by submitting new content.

If you are interested in submitting a new lab activity, we would love to hear from you! Please learn how by checking out our contribution guidelines.


Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.



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