/CBE60547-1

Computational Chemistry

Primary LanguageMathematicaGNU General Public License v3.0GPL-3.0

CBE60547 - Computational Chemsitry

This one semester course introduces the theory, numerical methods, and application of modern electronic structure methods. It covers concepts and includes hands-on examples for both molecular and periodic systems.

Syllabus available here or as pdf

Topics

lectures.orgLectures.pdf

Homework assignments

Due DateHomework
14-Sept-2019HW 1
2TBDHW 2
3TBDHW 3
4TBDHW 4
5TBDHW 5
6TBDHW 6

Laboratory materials

Intro to ComputingLab 1
Intro to GAMESSLab 2
Intro to VaspLab 3
Solids and SurfacesLab 4

Helpful computational resources

  1. Introduction to git
  2. Python tutorial
  3. Git cheat sheet
  4. Avogadro visualization software