Introduction to Quantum Chemistry Simulations with ORCA

Overview

Instructor: Xin Yang

Time: Friday, February 25, 1:30PM-4:00PM

Location: Blocker 220 and online using Zoom

Prerequisites: Current HPRC account, Introduction to Quantum Chemistry Simulations with ORCA

Covers reaction mechanism studies using quantum chemistry simulations. Hands-on exercises will include performing transition state searches and predicting the Kinetic Isotope Effect (KIE) using ORCA.

Users will need an SU balance of at least 30 to run exercises.

Course Materials

  • Presentation Slides (Fall 2021):

Agenda

This course focuses on the following topics:

[coming soon]