Tutorial

A general presentation of DFTB and deMonNano can also be downloaded

The full tutorial can be downloaded here

The solutions of the tutorial (input and output files) can be downloaded here : solutions

Exercices are expected to be performed in the correct order :

• Introduction and installation
• Electronic structure of water Molecule
• Molecular dynamics of Coronene
• Harmonic spectra of Coronene Monomer and Dimers
• Temperature evolution of the electronic spectra of cationic Methylene-Pyrene Isomers
• Parallel Tempering Monte Carlo exploration of molecular clusters PES