14:00 Course starts
14:00-14:05: Welcome
14:05-14:40: Brief presentation of NWChem, an HPC quantum chemistry software. Overview of main features.
14:40-15:20: Structure of the NWChem input. A first example: a SCF single energy calculation. Analyzing the output.
15:20-15:40: Coffee break
15:40-16:10: Ionic forces and geometry optimization.
16:10-16:40: Transition state search.
16:40-17:00: Hessian and vibrational properties.
17:00 Course ends
