In Section I of the Quantum Chemistry Laboratory you will acquire basic
skill for carrying out quantum chemical calculations. Then, in Sections
II and III you will perform your own quantum chemical calculations.
The Quantum Chemistry Laboratory provides a convenient interface to
the quantum chemistry program Gaussian. This will make it easy to
prepare and perform actual quantum chemical calculations
via the internet.
- You first start by filling in a molecular input form. With a
mouse click you will send the content of this form to a compute
server of the
Fachgebiet für Theoretische Chemie, Prof. N. Rösch.
- The calculations will be carried out on this server using the
widely used program system Gaussian.
- If you like, you will be notified via e-mail that your calculation
has been finished.
- Then, you will be able to read the complete output text or to
visualize the resulting molecular structure using the
MSI WebLab Viewer Lite.
- Tools for file and job management are also available.
Hint for advanced students: You may construct
your own problems, either by varying the calculations suggested in the
exercises or by choosing your own molecules. In this case please
course supervisor for further advice.
Contact the course supervisor
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