Introduction to Computer Science: Computer architecture and the CPU; the
input/output peripherals; computer memory; the operating system; examples
of HPC infrastructures for scientific computing; use of the linux terminal; basics
of bash scripting; computer representation of molecular structures; the Protein
Data Bank.

Computational Chemistry: introduction to computational chemistry; potential
energy surfaces; geometry optimization and conformational search; Molecular
Mechanics; Hartree-Fock method; LCAO and basis sets; basics of the
multiconfigurational methods; semiempirical methods; density functional
theory (DFT); calculation of molecular properties; simulation of IR spectra;
solvation models; main aspects of ab initio methods for the study of biological
systems (QM / MM and FMO).