Program

Electronic structure of molecules

• Factorization of nuclear motion in the Born-Oppenheimer approximation
• Symmetry requiremnts on fermi particles wave function. Antisimmetrization approaches.
• Electron density and density matrices.
• Hartree-Fock equations and their solution.
• Basis sets: GTO and STO. Core potentials.
• Many particle wave function correlation.
• Configuration Interaction and othe multideterminantal methods.
• Density functional: a practical introduction.
• Semiempirical methods.
• Solvent models.
• Optional: electronic structure for periodic systems.

Nuclei configuration.

• Potential energy surface (PES) in the Born-Oppenheimer approximation.
• Freedom degrees, internal coordinates, z matrix, other description of nuclei configuration.
• Critical points on PES: minimum energy structures and transition states.
• Molecular force fields.
• Molecular dynamics.
• Thermodynamics Monte Carlo.

Laboratory

• Introduction to opensource software: Orca, NWChem, Psi4, PySCF, GPaw
• The role of guis and text editors for input format.
• Visualization programs.
• Exercizes about HF, DFT, CAS, dissociation energies, transition state calculations, vibrational spectra, molecular dynamics.