Download these files for Lab 1. Be prepared: MOPAC is needed (see here, install locally or get account for cluster use, reserve one day for registrations)

Lecture slides

Practice

  • Lab 1 for benzene (MOPAC)
  • Practice with Python tools (pymatgen and ase)

Reading

  • MOPAC manual
  • Jensen 4.1-4.10
  • Cramer 7.1-7.5
  • Szabo chapters 4-6