The theoretical calculations are carried out using the resources of the Center for Molecular Modelling and Computational Quantum Chemistry (room 104), acquired through a Capacitati program (130/14.09.2007). The IBM high performance computing cluster is located at the Faculty of Chemistry and Chemical Engineering.

Technical features:

  • 5 blade chassis, each with 14 blades distributed in two racks
  • each blade has 2xQuadCore 4GHz CPU's, 2X160GB HDD, 4x2GB RAM memory
  • storage server 3TB
  • optical fiber connections between the server and blade systems
  • UPS back-up up to 36 minutes

The computing software used by our group include Gaussian'09, gamess, OpenMopac(2009/2007), NWChem, orca (accessible on the IBM HPC Cluster), Spartan06, G03W and GaussView4.1.

How to run calculations on the CMMCQC IBM HPC cluster

Code of Conduct for the Computing Resources of CMMCQC

Current cluster load


Laboratory for organometallic synthesis

The laboratory is situated in room 203 of the Chemistry building and it is dedicated to the synthesis of air-sensitive derivatives. It is fully equiped with all the laboratory glassware and apparatus needed for Schlenk techniques (5 vacuum/argon manifolds, vacuum pumps, an automated solvent purifiying system for THF, dichlorometane, pentane, ethylic ether and toluene, mercury vapor lamp, etc.)