Molecular Sciences Software Institute (MolSSI) is pleased to announce a workshop for MERCURY attendees on python data analysis of QM-calculated spectroscopic data. This two-day workshop will be held July 21 and 22, 2025.
Python Data Analysis of QM-calculated Spectroscopic Data
In this workshop, students will learn the fundamentals of using QM methods to calculate UV-VIS spectra. Students will use python to parse QM output files and extract spectroscopic data and then plot this data with line broadening to generate calculated UV-spectra that are comparable to experimentally measured spectra. From this data, students will derive molecular properties such as the length of the molecule and the excitation energy.