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Introduction to Electronic Structure Methods

Exercises

1. Linear Algebra in Quantum Mechanics
2. First steps in Psi4
3. Large Basis Sets, Dissociation Energy and Geometry Optimisation
4. The hartree fock procedure in detail
- 4.1. Hartree-Fock Procedure for Approximate Quantum Chemistry
5. Post-Hartree Fock Methods: CI and MPn
6. DFT vs (Post) HF Methods
- 6.1. Methylcyclohexane A-value
- 6.2. Geometric properties: NO\(_3\cdot\) radical
7. Troubleshooting, Pitfalls, Traps
8. Finding Transition States and Barrier Heights: First Order Saddle Points
9. Potential Energy Scans and Visualisation of Trajectories
- 9.1. Potential Energy Scans and Visualisation of Trajectories

Lecture

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By Laboratory of Computational Biochemistry and Chemistry - Prof. Ursula Roethlisberger