| Auszug |
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| TURBOMOLE is a computational chemistry program that implements various quantum chemistry methods (ab initio methods). It was initially developed at the University of Karlsruhe. |
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export PARA_ARCH=MPI
module load turbomole/7.6
TmoleX GUI
TmoleX is a GUI for TURBOMOLE which allows to build a workflow. Also it aids in building of the initial structure and the visualisation of results.
To run the TmoleX GUI you must connect with X11 forwarding (ssh -Y ...).
module load turbomole/tmolex2022
TmoleX22
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#!/bin/bash #SBATCH -t 12:00:00 #SBATCH -p standard96 #SBATCH -N 1 #SBATCH --mem-per-cpu=2G1.5G module load turbomole/7.6 jobex -ri -c 300 > result.out |
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