Topic: HF, post-HF, CI, CC, dynamic correlations, MOPAC, scripting in Maple

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

Lecture slides (slides-2020)

Practice

• Lab 1 for benzene (MOPAC)
• The simplest model of chemical bond (2c2e model):
  • Calculate dissociation curve of diatomic molecule using RHF, UHF, and CASSCF with the minimal basis set [H2]
  • Discuss the results in terms of generic 2c2e model

Reading

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