TURBOMOLE

TURBOMOLE is a commercial program package for ab initio electronic structure calculations. Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and functionals, but to provide a fast and stable code which is able to treat molecules of industrial relevance at reasonable time and memory requirements.

NHR@FAU holds a binary site-license license for non-commercial academic use for Turbomole 7.6 (and three update releases).

Availability / Target HPC systems

  • throughput cluster Woody: module turbomole and turbomole-parallel
  • parallel computer Meggie & Fritz: turbomole/7.6 (serial version) and turbomole/7.6-mpi (parallel version)

New versions of TURBOMOLE are installed by NHR@FAU upon request.

Notes

TURBOMOLE with its fine grain IO can easily kill $FASTTMP. NHR@FAU will kill / throttle any jobs which abuse the (parallel) file system.

Sample job scripts

not available yet; please volunteer!

Further information

Mentors

  • please volunteer!