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TURBOMOLE

Program Package For Electronic Structure Calculations

Homepage Version(s): 7.4

TURBOMOLE requires an environment module

In order to use TURBOMOLE, you must first load the appropriate environment module: 

module load gnu/intel openmpi turbomole

TURBOMOLE is a robust suite of programs for standard and state of the art methods for electronic structure calculations. It is widely used for research in molecular and materials science, providing efficient implementations of quantum chemical calculations, including geometry optimizations, frequency calculations, excited-state properties and more.

License note

TURBOMOLE is licensed software. If your resarch group has bought a license granting you access to it, you can contact the RCC for information about how to access the software on the HPC.

Using TURBOMOLE on RCC Resources#

To use TURBOMOLE on the HPC system, load one of the following module combinations:

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$ module load gnu openmpi turbomole
or 
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$ module load intel openmpi turbomole
You can verify that the enviroment is set up correctly by running: 
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$ which define
This should display the path to the define executable, indicating that TURBOMOLE is ready to use.

Automating the use of the define module#

define is the general interactive input generator for TURBOMOLE. Automating define can save time and ensure consistency between runs.

The following steps outline how to create a file from a define session that can be reused to automatically input commands in future runs.

Warning

You should first understand the manual define process thoroughly before automating.

Recording a define Session#

Instead of running define, use the tee command to log your session:

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$ tee define.in | define
  • This writes everything you type into a file called define.in
  • Input is simultaneously passed to define as usual
  • Once your session is complete, exit tee with Ctrl+C

You now have a file define.in that captures your interactive session.

Reusing a define Input File#

In a new working directory that includes a coord file, you can reuse your saved input:

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$ define < define.in

This will replay your commands into define, setting up your calculation automatically.

Appending New Input to an Existing File#

You can also extend or update a previous input file interactively:

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$ cat define1.in - | tee define.in | define
  • This first reads and passes the contents of define1.in into define
  • Then allows you to interactively continue entering new input
  • The entire new session (old + new commands) is saved as define.in

This is helpful when you need to build on a template session or modify setups.