So your advisor has finally found those cool looking reaction coordinate diagrams and wants you to start checking out this DFT thing so that you can get your next paper into the hallowed halls of Science or Nature. Well, you're in luck! This course should get you started off swimmingly.
This course was designed with Cornell chemistry students as its principle audience. It centers around how to use the AS-CHEM cluster and Gaussian (Psi4 instruction coming soon!), but we hope that it will be helpful (particularly the Long Course) for those outside Cornell chemistry too.
The DFT course was born from a collection of documents that's been passed down by members of the Collum Group at Cornell Chemistry since we started using DFT calculations to supplement our research on the mechanics of organolithium and organosodium chemistry. In this sense all group members have had an impact on it, after all we see further because we stand on the shoulders of giants (and prior grad students).
The original conception of this course was compiled from ideas and documents written by:
- Dr. Ryan A. Woltornist (2021)
- Dr. Kyle A. Mack (2018)
- Dr. Russell F. Algera (2017)
- Dr. Alex Hoepker (2011)
- Prof. David B. Collum
- Prof. Barry Carpenter (Notes from CHEM 765 - Physical Organic Chemistry I)
If you want to contribute to this course (first of all, thank you!), or you have suggestions on how to make it better, you have two options: 1) contribute to this project on GitHub, or if you're unfamiliar with Git 2) email me and we can figure something out!
N.b. this course is open-source under CC-BY-4.0. By contributing, you're agreeing to license your contribution(s) under those same terms.
The DFT course website was built using Hydeout 4.2.0 by Andrew Fong based on the original Hyde theme by Mark Otto for Jekyll.
The DFT Course by Nathan Lui is licensed under CC BY 4.0
