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Krossing Group Compute Cluster

Methods IAAC, Krossing

Krossing Group Compute Cluster Model: Dalco Computing Opteron Nodes
Deltacomputer Xeon Nodes
Unit and Room: Rechenzentrum der Albert-Ludwigs-Universität Freiburg, Maschinenraum
Responsible: Dr. Anke Schaub
Quantum Chemistry
Further information:  

Short Description:

Linux-based compute cluster with 7 Opteron nodes (2 cpu cores & 8 GB memory each) and 3 Xeon nodes (8 cpu cores & 16 GB memory each)..
Runs with Rocks/Centos Linux.

Picture of the Equipment

Bonding situation with Gaussian 03

Available Experiments/Techniques:

DFT, perturbation methods, coupled cluster and other highly correlated methods. Visualization, rendering, structure refinement and mathematical analysis software.

Special Equipment:

Commercial licenses: Turbomole, Gaussian 03, Cosmotherm, Crystal 06 

Measurements on the equipment are currently done by: Students after Introduction
Students after extensive training
Trained scientific service personal
Recent Publications, where this instrument was
important (citation):
Chem. Eur. J. 2009, 15, 3426-3434.
Angew. Chem. 120, 7914-7917.
Typical problems that may be solved with this instrument: Quantum chemical calculations:
- Geometry optimization
- Reaction enthalpies
- Prediction of properties
- Thermodynamics
- Transition state search
- Understanding of bonding situations


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