Overview

Instructor(s): Dr. James Mao

Time: Friday, February 28, 2025 10:00AM-12:30PM CT

Location: Blocker 220

Prerequisite(s): Active HPRC account, Linux/Unix skills

This short course will provide an introduction to simulating spectra (IR, Raman, UV-Vis, NMR) using quantum mechanics calculations. Participants will gain hands-on experience through exercises on the LMS cluster, utilizing Gaussian and ORCA software. By the end of the course, attendees will be equipped with the skills to simulate and interpret IR, Raman, UV-Vis, and NMR spectra.

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Course Materials

• Quantum Mechanics Simulations of Spectra (Spring 2025): PDF

Participation

During the training, attendees are expected to use their own computer and complete the instructor-led examples and exercises.

Learning Objectives and Agenda

In this course, participants will:

• Log into the LMS cluster
• Use Gaussian and ORCA to perform quantum mechanics calculations and generate data for simulating spectra (IR, Raman, UV-Vis, and NMR)
• Learn to interpret calculated data and compare it with experimental results
• Use GaussView to generate and visualize simulated spectra