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TURBOMOL runscript example

TURBOMOL example on Stallo

The above runscript can be found on Stallo along with the necessary input files to perform a simple DFT calculation. To get access to the examples directory, load the notur module

$ module load notur
$ cp -r /global/hds/software/notur/apprunex/TURBOMOLE .

From this directory you can submit the example script (you need to specify a valid account in the script first)

$ sbatch

The calculation should take less than 2 min, but may spend much more than this in the queue. Verify that the output file dscf.out ends with

**** dscf : all done ****

Please refer to the TURBOMOLE manual for how to setup different types of calculations.

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