Information about software packages installed on the ICHEC systems.
TURBOMOLE is a powerful Quantum Chemistry (QC) program package, developed at the group of Prof. Ahlrichs at the University of Karlsruhe, covering a wide range of research areas from both academia and industry. The philosophy behind the development of the code was, and still is, its usefulness for applications:
"Applications to molecules with more than 100 atoms -of all kinds- are mainly carried out in connection with experiments to check, correct and to predict properties of molecules and their existence." (Prof. Ahlrichs)
To use TURBOMOLE load a turbomole module. To use the non default version specify the module name in full. It will set TURBODIR and add the relevant TURBOMOLE directories for parallel MPI usage to your PATH.
There is a second module called turbomole-serial for serial usage. These two TURBOMOLE modules conflict with each other so only one can be loaded at a time.
To run Turbomole in parallel (24 processors), the following should be included in the PBS script before TURBOMOLE is called:
Further information can be obtained at www.turbomole.com.