Mod. A
Molecular Hamiltonian operators; classical Hamiltonian; Hamiltonian in the laboratory and internal coordinate systems. Born Oppenheimer approximation. Potential energy surfaces. Jahn Teller and Renner Teller effects. Diabatic corrections. (6h)
Hartree-Fock and Hartree-Fock-Roothaan methods. (2h)
Electronic correlations (4h). Configuration interaction and coupled cluster methods (4h). MC-SCF and UHF methods (4h). Density matrices (2h). Moller-Plesset perturbation theory (Mod. A, 4h). Valence Bond and Spin-Coupled methods. Covalent structures and the Perfect-Pairing approximation; hybrid orbitals. Ionic configurations and polarized orbitals (3h). Theory of chemical reactivity (3h).

Mod. B
Onsager Regression Hypothesis and Time Correlation Functions (2 h).
Response Functions and their relevance in Chemistry (2 h).
Hohenberg and Kohn Theorem, Kohn-Sham Equations (2 h).
Interatomic and intermolecular potential energy functions (2 h), and Their applications in molecular simulations approaches (2 h). Integration of classical equation of motion (molecular dynamics) (2 h). Metropolis algorithm (2 h). Unified approach of Molecular Dynamics and Density Functional Theory (2 h).