# 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.