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) – pdf