Topic: HF, post-HF, CI, CC, dynamic correlations, MOPAC
Download these files. Be prepared: MOPAC is needed
Lecture slides
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