Turbomole

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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.

Availability

Versions 5.6, 6.0, 6.4, 6.5 and 7.1. Currently there is only a licence for a certain group at JCU in MetaCentrum. The TURBOMOLE is available in the following versions:

  • version 7.1 (module turbomole-7.1) – 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
  • module turbomole will always point to the newest available version

License

  • the program is available just for non-commercial use
  • version 6.5 is available for all the users (belonging to an institution, which is entitled to provide academic degrees) registered to MetaVO

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
module add openmpi
jobex -ri >jobex.out

where instead of PROCS specify number of processors.

Documentation

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

Program manager

Pavel Fibich meta@cesnet.cz

Homepage

http://www.turbomole.com/