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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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Only members of the tmol user group can use the TURBOMOLE software. To have their user ID included in this group, users can send a message to their consultant or to HLRN our support.
Modules
| Version | Installation Path | modulefile | compiler | comment |
|---|---|---|---|---|
| 7.3 | /sw/chem/turbomole/7.3/skl | turbomole/7.3 | ||
| 7.6 | /sw/chem/turbomole/7.6/skl | turbomole/7.6 | ||
| 2022 | /sw/chem/turbomole/tmolex2022/skl | turbomole/tmolex2022 | TmoleX GUI, includes Turbomole 7.6 CLI |
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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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