PSI4 Education

computing
computational
lab
quantum
jupyter
bonding
spectroscopy
symmetry

Psi4Education is the education and outreach program of Psi4, the free, open-source quantum chemistry software package. We offer a suite of free, open-source lab activities, suitable for use in classes across the chemistry curriculum, which use Psi4, the Psi4Numpy Python API, and WebMO, a graphical front end to help build molecules and set up calculations for Psi4. Psi4Education aims to increase students exposure to scientific programming and computational chemistry and help students learn chemistry through computation.

Many of the lab activities use Psi4Numpy, the Psi4 Python API. Psi4Numpy allows you to import and use Psi4 functions directly in Jupyter notebooks. These labs assume some prerequisite knowledge of python.

Lab activities are distributed as Jupyter notebooks or PDF files. Editable Jupyter notebooks can be downloaded.

Lab activities:

Contributors

Prof. Ashley Ringer McDonald, Cal Poly San Luis Obispo, Director, Psi4Education

Victor H. Chavez, Purdue University

Prof. Ryan C. Fortenberry, University of Mississippi

Prof. D. Brandon Magers, Belhaven University

Prof. Konrad Patkowski, Auburn University

Benjamin G. Peyton, Virginia Tech

Dr. Tricia D. Shepherd, The POGIL Project

Prof. C. David Sherrill, Georgia Tech

Dr. Dominic Sirianni, University of Richmond

Reference

https://github.com/Psi4Education/psi4education/tree/master

https://psicode.netlify.app/posts/psi4education/

License

BSD-3-Clause