|Quantum Chemical Calculations |
DFT (Density Functional Theory)
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
- Transition state search
- Understanding of bonding situations
DFT (Density Functional Theory) , perturbation methods, coupled cluster and other highly correlated methods. Visualization, rendering, structure refinement and mathematical analysis software.
Turbomole, Gaussian 03&09, Cosmotherm, Crystal 06, DGrid, Orca, CFour
Find more details here