Overview

Instructor(s): Dr. James Mao

Time: Friday, February 28, 2024 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.

Course Materials

Presentation slides

• Quantum Mechanics Simulations of Spectra: IR, Raman, UV-Vis, Fluorescence, NMR (Spring 2025): [PDF]

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

A brief lecture (approximately 20 minutes) will be delivered at the start of the course to provide the necessary theoretical background. Following this, participants will log into the LMS cluster from their own laptops to perform calculations. Note: Participants will be working on their own laptops and must log into the LMS cluster. Therefore, their laptops should be configured to connect to the TAMU wireless network. Additionally, attendee registration must be completed prior to the course so that a temporary account can be set up, allowing access to the LMS cluster for using Gaussian and GaussView software.