turbomole

Summary

• Module Name: turbomole

• Support Level: Secondary Support

• Software Access Level: Open Access

• Home Page: http://www.chem-bio.uni-karlsruhe.de/TheoChem/turbomole/description.html

Software Description

TURBOMOLE is a program package for ab initio electronic structure calculations. It can carry out HF, DFT, and MP2 calculations for ground-state properties. It can also perform CIS, CIS(D) and CC2 calculations for excited-state properties.

General Linux

Below is an example of a Turbomole input file named turbo.in (file must be named turbo.in for this to work), and a Slurm script to submit it to the queue. Input file:

%title
DFT geometry optimization for water

%method
GEOMY :: b-p/SVP

%charge
0

%coord
 0.00000000000000 0.00000000000000 -0.69098999073900 o
-1.46580510295113 0.00000000000000 0.34549499536950 h
 1.46580510295113 0.00000000000000 0.34549499536950 h

%end

Example Slurm submission script (save as turbomole.slurm):

#!/bin/bash
#SBATCH --nodes=1 --ntasks-per-node=8
#SBATCH --mem=16gb
#SBATCH --time=24:00:00
#SBATCH --output=%j.out

cd $SLURM_SUBMIT_DIR
module load turbomole

# Set up parallel environment if needed
export PARA_ARCH=SMP
export PARNODES=$SLURM_NTASKS

# Run Turbomole
jobex -ri -level cc2

Submit the job with:

sbatch turbomole.slurm