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Before you start: TURBOMOLE is different!

Many programs work in a simple form:

qcprog input.in SPMgt; output.out;

The user has to write an input file input.in, run the binary qcprog and read the (sometimes quite lengthy) output file output.out afterwards. The input file will not be changed during the job. Different input files can be run in the very same directory.

TURBOMOLE is NOT of that kind:

Hence, TURBOMOLE is being used as a tool box on your data. Each module or script you call will work on the current input, modify it, add results, read in results from previous modules, etc.

Run a geometry optimization and your resulting coordinates of the minimum structure will replace the start structure. After that, run a frequency analysis, and it will calculate the vibrational modes of the minimum structure. Run a transition state search, and the Hessian of the previous step will be used as input. And so on...


next up previous contents index
Next: How to run: A Up: A `Quick and Dirty' Previous: Graphical user interface   Contents   Index
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