Computer Chemistry

Quantum Chemical Calculations DFT (Density Functional Theory) Perturbation Methods Structure Refinement Software

Linux-based compute cluster with 7 Opteron nodes (2 cpu cores & 8 GB memory each) and 5 Xeon nodes (8 cpu cores & 16-32 GB memory each). Runs with Rocks/Centos Linux.

Available Quantum chemical calculations:
- Geometry optimization
- Reaction enthalpies
- Prediction of properties
- Thermodynamics
- Transition state search
- Understanding of bonding situations

Available Experiments/Techniques:
DFT (Density Functional Theory) , perturbation methods, coupled cluster and other highly correlated methods. Visualization, rendering, structure refinement and mathematical analysis software.

Software licenses:
 Turbomole, Gaussian 03&09, Cosmotherm, Crystal 06, DGrid, Orca, CFour

Contact:
Dr. Nils Trapp,
nils.trapp@ac.uni-freiburg.de
Phone: +49(0)761 203 6156

Link:
Find more details here