Computational Chemistry 2024

Aims to be an elective Master module, can be followed by Bachelor students. Developed at University of Kassel.

Slides

• Born-Oppenheimer Approximation
• Chemical Space and Potential Energy Surfaces
• Geometry Optimization
• Families of Approximations
• Classical Force Fields
• Ensemble Reweighting
• Molecular Dynamics
• Density Functional Theory

Exercises

Meant to both deepen understanding of the lecture content, but also to boost Python skills.

1. Introduction to Python: Those with solutions
2. Introduction to Python: 5 from those without solutions
3. Potential Energy Surfaces
4. Geometry Optimization
5. Classical Force Fields
6. Potential Interpolation
7. Molecular Dynamics
8. Quantum Chemistry Calculations