Download these files
Lecture slides
Practice (mainly self-practice)
- Simple one-electron quantum chemistry models and systems:
- 2c1e model
- Orbitals
- Atoms: N, O, Ni (see also mgf files)
- Diatomic molecules: N2, O2, Mo2 (see also mgf files and wiki/MOs)
- Small molecules: CH4, H2O, CO2 (see also mgf files)
- Alkenes: ethylene, butadiene, benzene, trans-polyacetylene, [18]annulene
- Layers: Graphene (band structure by PBE, TB model of pi-system, TB model of sigma-VB)
Reading
- Cramer chapters 1, 4
- Jensen chapters 1, 1.81, 3.1-3.4
- Szabo chapters 2.1-2.2
- Encyclopedia preface and synopses
- Wikipedia for computational chemistry, molecular modelling, electronic structure (methods)
- Wikipedia for any concept remaining obscure
Advanced level
- A Abedi, N T Maitra, E K U Gross, Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction, JCP 137, 22A530 (2012)