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.

FAU holds a binary license for non-commercial academic use through the Department of Biochemistry.

Availability / Target HPC systems

  • throughput cluster Woody: module turbomole and turbomole-parallel
  • parallel computer Emmy: only turbomole-parallel

New versions of TURBOMOLE are installed by RRZE upon request with low priority if the users provide the installation files.

Notes

TURBOMOLE with its fine grain IO can easily kill $FASTTMP. RRZE will kill / throttle any jobs which abuse the parallel file system.

Sample job scripts

not available yet; please volunteer!

Further information

Mentors

  • please volunteer!