TurboMole

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 on Abisko 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.

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.

Submit file examples

Serial version

#!/bin/bash
#SBATCH -A Your-SNIC-account
#SBATCH -J tmole-serial-test
#SBATCH -t 02:20:00
#SBATCH -n 1

module add turbomole/serial

dscf

SMP version

#!/bin/bash
#SBATCH -A Your-SNIC-account
#SBATCH -J tmole-smp-test
#SBATCH -t 02:20:00
#SBATCH -N 1
#SBATCH --exclusive

module add turbomole/smp

export PARNODES=32

dscf

MPI version

#!/bin/bash
#SBATCH -A Your-SNIC-account
#SBATCH -J tmole-mpi-test
#SBATCH -t 02:20:00
#SBATCH -N 2
#SBATCH --exclusive

module add turbomole/mpi

export PARNODES=63

dscf

Additional info

Documentation is available on the TUBOMOLE homepage