# 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](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