MolSSI Workshops

Molecular Sciences Software Institute (MolSSI) is pleased to announce a workshop for MERCURY attendees to learn skills relevant for computational molecular science research. This two-day workshop will be held July 19 and 20, 2022 and be open to up to 40 attendees. During the workshop you will learn how to perform and analyze electronic structure calculations using PSI4 and Jupyter notebooks, how to use git and GitHub for software version control, how to modify and write your own Python code, and how to submit your code for inclusion in a GitHub repository.

Kedan He (Eastern Connecticut State University),  Heidi Hendrickson (Lafayette College), Paul Nerenberg (California State University, Los Angeles), and Olaseni Sode (California State University, Los Angeles) will lead you through hands-on exercises and calculations. Each student is expected to bring their own laptop running a recent version of Windows or macOS and be familiar with basic Python (e.g., lessons 1-6 of MolSSI Python Scripting for Computational Molecular Science). Specific instructions regarding software downloads and installation will be provided after registration. The tentative schedule is listed below. All sessions are in Patrick Lecture Hall – Room 126 / Plyler Hall.

Tuesday, July 19

9:30-10 am: Installation help for those who need it

10-10:15 am: Welcome and introductions

10:15-11 am: Lecture – Intro to quantum mechanics and electronic structure calculations

11-11:30 am: Getting familiar with conda environments and using Jupyter notebooks

11:30-12:15 pm: Activity – Geometry optimization

12:15-1:30 pm: Lunch

1:30-2:30 pm: Activity – Generating an intramolecular torsion potential energy scan

2:30-3:30 pm: Activity – Generating intermolecular potential energy scans

3:30-4 pm: Snack break

4-5:15 pm: Activity – Calculating vibrational frequencies and basis set convergence 

6-7:30 pm: Dinner

Wednesday, July 20

9-10:30 am: Activity – Redox calculations

10:30-11 am: Snack break

11 am-12:15 pm: Git and GitHub

12:15-1:30 pm: Lunch

1:30-3:30 pm: Activity – Putting it together: modifying an existing code, logging your changes with git, and pushing them to a GitHub repo

3:30-3:45 pm: Workshop wrap-up