Turbomole

Description

TURBOMOLE is a powerful general purpose Quantum Chemistry (QC) program package for ab initio Electronic Structure Calculations. Presently, the TURBOMOLE is one of the fastest and most stable codes available for standard quantum chemical applications (Hartree-Fock, DFT, MP2, Coupled Cluster, TDDFT, ...). 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. Especially the RI-DFT method often saves a factor 10 in CPU-time compared with many other QM programs. TURBOMOLE runs under LINUX, several UNIX variants, Windows, and MacOS in serial and parallel mode.

License

• the program is available just for non-commercial use
  • Turbomole End User License Agreement
  • before being able to use the program, you first need to accept its licence

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

Usage

Upcoming modulesystem change alert!

Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.

You can test the new version now by adding a line

source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules

to your script before loading a module. Then, you can list all versions of turbomole and load default version of turbomole as

module avail turbomole/ # list available modules
module load turbomole   # load (default) module

If you wish to keep up to the current system, it is still possible. Simply list all modules by

module avail turbomole

and choose explicit version you want to use. Single processor version

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

Parallel processor 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).

Documentation

Available on-line on the producer's webpage or locally in the program directory (/software/turbomole-6.5/DOC/).

Homepage

http://www.turbomole.com/