Computer Chemistry
 | Quantum Chemical Calculations DFT (Density Functional Theory) Perturbation Methods Structure Refinement Software |
Linux-based compute cluster with 124 nodes, including six performance nodes each equipped with 12 CPUs, 128 GB RAM and 800 GB hard drive space designated for delicate correlated ab initio calculations.
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. Anke Hoffmann,
anke.hoffmann@ac.uni-freiburg.de
Link:
Find more details here