Introduction to Quantum Chemistry Simulations with ORCA
Instructor: Xin Yang
Time: Friday, February 25, 2022 1:30PM-4:00PM CT
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.
- Presentation Slides (Fall 2021):
This course focuses on the following topics:[coming soon]