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Introduction to Electronic Structure Methods
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Introduction to Electronic Structure Methods
Exercises
1. Linear Algebra in Quantum Mechanics
1.1. Review of Linear Algebra Basics
1.2. Basic Concepts in Quantum Mechanics
1.3. Working with vectors using Numpy
2. First steps in
Psi4
2.1. Basis Sets - Defining Vector Spaces
2.2. The Hydrogen Atom
2.3. A more complex system: H
\(_{2}\)
O
3. Large Basis Sets, Dissociation Energy and Geometry Optimisation
3.1. Effects of Basis Set Size: The Molecular Case
3.2. Recording a Dissociation Curve for H
\(_2\)
: RHF vs. UHF
3.3. Geometry optimization of
\(H_2O\)
4. The hartree fock procedure in detail
4.1. Hartree-Fock Procedure for Approximate Quantum Chemistry
5. Post-Hartree Fock Methods: CI and MPn
5.1. Post-Hartree Fock Methods: Theory Recap
5.2. Recovering Correlation Energy: B atom
5.3. Homolytic Cleavage of the C-F Bond
5.4. Influence of correlation on geometry: HNO
\(_3\)
molecule
6. DFT vs (Post) HF Methods
6.1. Methylcyclohexane A-value
6.2. Geometric properties: NO
\(_3\cdot\)
radical
7. Troubleshooting, Pitfalls, Traps
7.1. Fixing errors in the calculations
7.2. Hard and easy cases for DFT
7.3. Integration grids
8. Finding Transition States and Barrier Heights: First Order Saddle Points
8.1. Theory
8.2. Locating Transition States: Constrained Optimisations
8.3. Recording a Potential Energy Profile: The Intrinsic Reaction Coordinate (IRC)
8.5. IRC analysis
9. Potential Energy Scans and Visualisation of Trajectories
9.1. Potential Energy Scans and Visualisation of Trajectories
Lecture
Basis functions in quantum chemistry
Coupled cluster
FAQ
Repository
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Index