TURBOMOLE

Software name: 
TURBOMOLE
Policy 

TURBOMOLE is available only to groups with their own license.

General 

TURBOMOLE is a package for ab-initio electronic structure calculations.

Description 

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.

It provides:
  • 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
Availability 

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 SUPR 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.

Usage at HPC2N 

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

You can read more about loading modules on our Accessing software with Lmod page and our Using modules (Lmod) page.

Submit file examples

Serial version

#!/bin/bash
#SBATCH -A Your-project-id
#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-project-id
#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-project-id
#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
Additional info 

Documentation is available on the TURBOMOLE homepage

Tags: 
resources
software
turbomole
Updated: 2024-04-11, 12:28