TURBOMOLE is available only to groups with their own license.
TURBOMOLE is a package for ab-initio electronic structure calculations.
TURBOMOLE is a quantum chemical program package, initially developed in the group of Prof. Dr. Reinhart Ahlrichs at the University of Karlsruhe and at the Forschungszentrum Karlsruhe.
- all standard and state of the art methods for ground state calculations (Hartree-Fock, DFT, MP2, CCSD(T))
- excited state calculations at different levels (full RPA, TDDFT, CIS(D), CC2, ADC(2), ...)
- geometry optimizations, transition state searches, molecular dynamics calculations
- various properties and spectra (IR, UV/Vis, Raman, CD)
- fast and reliable code, approximations like RI are used to speed-up the calculations without introducing uncontrollable or unkown errors
- parallel version for almost all kind of jobs
At HPC2N we have a site installation available for those with a valid TURBOMOLE license.
Present a valid TURBOMOLE license to HPC2N by mail (not email) or by fax.
Also send a list of authorized users or the SNIC account id and we will give access to the preinstalled TURBOMOLE.
Note: only the owner of the license can add/delete users to/from the access list.
The binaries for TURBOMOLE are available through adding the turbomole module for users authenticated to use it.
Turbomole can be run in three different modes, serial, smp or mpi. There is one module available for each mode. You can find out what the modules are called and how to load them by giving the command:
ml spider turbomole
Submit file examples
#!/bin/bash #SBATCH -A Your-SNIC-account #SBATCH -J tmole-serial-test #SBATCH -t 02:20:00 #SBATCH -n 1 ml purge ml Turbomole/6.3.1 dscf
SMP version, example
#!/bin/bash #SBATCH -A Your-SNIC-account #SBATCH -J tmole-smp-test #SBATCH -t 02:20:00 #SBATCH -N 1 #SBATCH --exclusive ml purge ml Turbomole/6.3.1-smp export PARNODES=28 dscf
MPI version, example
#!/bin/bash #SBATCH -A Your-SNIC-account #SBATCH -J tmole-mpi-test #SBATCH -t 02:20:00 #SBATCH -N 2 #SBATCH --exclusive ml purge ml Turbomole/6.3.1-mpi export PARNODES=56 dscf
Documentation is available on the TURBOMOLE homepage