<br/>Computational molecular science (including computational chemistry, programming, data science, and machine learning) has become a cornerstone of chemistry research, but traditional, undergraduate chemistry curricula spend little-to-no time developing these skills in early career chemists. The most common best-case scenario has students using computational chemistry tools with a few exercises in a physical chemistry course. Many degree programs have no exposure whatsoever for students to using computational tools or programming. In either case, a large issue precluding uptake of this medium as both a skill and educational tool is a matter of access to and administration of quality hardware, user-friendly software packages, and correspondingly robust student exercises. Additionally, computation can offer a “dry” alternative for a benefit wet laboratory provides in chemical education: a means by which to reinforce conceptual learning through tangible experience with the phenomena being studied. To this end, the Psi4Education community utilizes the free and open-source Psi4 quantum chemistry package, Python and Jupyter Notebooks, and the WebMO graphical user interface to facilitate the growth and utilization of computa- tional molecular science in the classroom. Additionally, the community has pioneered the use of cloud-based computing for student access, software hosting, and quantum chemistry program execution. This promises to create a plug-and-play environment with little overhead work for the instructor and costs below the level of most consumables in a traditional chemistry laboratory exercise. Psi4Education is continuously growing our resource database through contributions from the larger chemistry education community, and dozens of exercises have thus far been developed. In this narrative, the utilization of programming via Jupyter Notebooks within chemistry education takes focus. Examples of current activities discussed herein include analysis of bond breaking, exploration of the Hartree-Fock procedure, and initial forays into machine learning applications to chemistry.

Psi4Education: Free and open-source programing activites for chemical education with free and open-source software

ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.