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Turbomole

module avail turbomole/

Turbomole is a general purpose quantum chemistry package for ab initio electronic structure calculations (Hartree-Fock, DFT, MP2, Coupled Cluster, TDDFT, ...).

Usage

License

The program is available just for non-commercial use:

Versions 5.6, 6.0, 6.4, 6.5, 7.1, 7.4, 7.5 and 7.6. The TURBOMOLE is available in the following versions:

  • version 7.6 (module turbomole-7.6, module turbomole-7.6-mpi and turbomole-7.6-smp) – a license purchased by Centre CERIT-SC available for all the registered MetaVO users – explicit EULA agreement is required
  • version 7.5 (module TmoleX-2021) – a license purchased by Centre CERIT-SC available for all the registered MetaVO users – explicit EULA agreement is required
  • version 7.4 (module TmoleX-19) – a license purchased by Centre CERIT-SC available for all the registered MetaVO users – explicit EULA agreement is required
  • version 7.1 (module turbomole-7.1, module turbomole-7.1-mpi and turbomole-7.1-smp) – a license purchased by Centre CERIT-SC available for all the registered MetaVO users – explicit EULA agreement is required
  • version 6.5 (module turbomole-6.5) – a license purchased by Centre CERIT-SC available for all the registered MetaVO users – explicit EULA agreement is required
  • versions 6.0 and 6.4 (modules turbomole-6.0 and turbomole-6.4) -- licensed for a JCU group
  • versions 5.6 (module turbomole-5.6) -- licensed for NCBR research group

Paralellization

Single processor version

module add turbomole-6.0
jobex -ri >jobex.out

Parallel version (setting of variables lead to appending of parallel binaries)

export PARA_ARCH=MPI
export PARNODES=PROCS
module add turbomole-6.0
jobex -ri >jobex.out

where instead of PROCS specify number of processors ( e.g. $PBS_RESC_TOTAL_PROCS inside PBS job script).

Graphical interface (TmoleX)

There is also a graphical interface to Turbomole installed in MetaCentrum - see TmoleX.