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:

• Turbomole End User License Agreement
• before using the program, you first need to accept its licence

Versions 5.6, 6.0, 6.4, 6.5, 7.1, 7.4, 7.5, 7.6. and 7.9 The TURBOMOLE is available in the following versions:

• version 7.9 (module turbomole/7.9, module turbomole/7.9-mpi and turbomole/7.9-smp) – a license available for all the registered MetaVO users – explicit EULA agreement is required

• version 7.6 (module turbomole/7.6, module turbomole/7.6-mpi and turbomole/7.6-smp) – a license available for all the registered MetaVO users – explicit EULA agreement is required

• version 7.5 (module TmoleX-2021) – a license available for all the registered MetaVO users – explicit EULA agreement is required

• version 7.4 (module TmoleX-19) – a license 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 available for all the registered MetaVO users – explicit EULA agreement is required

• version 6.5 (module turbomole/6.5) – a license 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

Parallelization

Single processor version

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

Parallel version (setting of variables leads 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 the 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.