Gaussian

Program Description:
Gaussian is one of the most popular programs that allow calculations of parameters of molecular systems using methods of quantum chemistry and molecular mechanics and dynamics. Gaussian makes it possible to perform calculations using both ab initio and semi-empirical methods. Calculations can be performed on systems in the gaseous state or solutions, in the ground state or in the excited state.

Versions:

Name: Gaussian
Version: 09.D.01
Platform: x86_64
Category: Applications/Engineering
URL: http://www.gaussian.com
Provides: g09

Below is how to load the module into the software:
Module loading reference

Sample SLURM runtime script:

#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --mem=4gb
#SBATCH --time=01:00:00

# Downloading the memory values declared for the task
_SLURM_MEM=4gb

# Set the $TMPDIR variable
# In the case of a Gaussian application, the $GAUSS_SCRDIR variable should point to a
# The directory pointed to by the $TMPDIR variable
export TMPDIR=$HOME/grant_$SLURM_JOB_ACCOUNT/scratch/$USER/$SLURM_JOB_ID
mkdir -p ${TMPDIR}

# Set the paths or load the appropriate modules
module load gaussian/g09.E.01

# Gaussian variables
GAUSS_MEMDEF=${_SLURM_MEM}
GAUSS_SCRDIR=${TMPDIR}
export GAUSS_MEMDEF GAUSS_SCRDIR

# Determining the storage space
GAUSS_MAXDISK=1000gb

# We are creating a Default.Route file
cat << EOF > ${TMPDIR}/Default.Route
-M- ${GAUSS_MEMDEF}
-P- ${SLURM_NTASKS}
-#- MaxDisk=${GAUSS_MAXDISK}
EOF

# Set auxiliary variables
INPUT_DIR="/opt/exp_soft/local/generic/gaussian/D.01/g09/tests/com/"
INPUT_FILE="test1036.com"
OUTPUT_FILE="test1036.com.output"

# Copying the input data to the directory pointed to by the $TMPDIR variable
cp ${INPUT_DIR}/${INPUT_FILE} ${TMPDIR}

# Go to the $TMPDIR directory
cd $TMPDIR


cat << EOF
-------------------------------------------------------------------------------

Running the job on machine [$(hostname)] at [$(date)].

Support:        support-hpc@man.poznan.pl

-------------------------------------------------------------------------------
Zmienne
-------------------------------------------------------------------------------


EOF

cat << EOF
-------------------------------------------------------------------------------
Gaussian
-------------------------------------------------------------------------------

echo "cat ${TMPDIR}/Default.Route"

$(cat ${TMPDIR}/Default.Route)

-------------------------------------------------------------------------------
EOF

# We do the calculations
g09 < ${INPUT_FILE} > ${OUTPUT_FILE}

# Stopka
cat << EOF
-------------------------------------------------------------------------------

End of calculations [$(date)].

-------------------------------------------------------------------------------
EOF

# We finish the calculations, the contents of the $TMPDIR directory are moved
# to the directory from which the task was pasted.
cp -r $TMPDIR $SLURM_SUBMIT_DIR
rm -rf $TMPDIR

Example input:

%chk=test1036
#p b3lyp/sto-3g empiricaldispersion=gd3bj scf=novaracc force test

Gaussian Test Job 1036 (Part 1):
Ac(Ala)3NH forces

0,1
 C,0,-4.5929012011,1.0163256276,1.6498020765
 O,0,-5.6641782096,0.9622594116,2.2369288649
 H,0,-5.788876035,3.2375262156,-2.1703220199
 N,0,-4.4446298947,1.4038535552,0.3517633631
 C,0,-5.5276104415,2.0568592195,-0.393209573
 C,0,-6.6820010804,1.1210046482,-0.8110638213
 O,0,-7.7163192823,1.6159663275,-1.2411782817
 H,0,-4.4594336204,2.0710253739,-2.2955690783
 H,0,-7.8369916637,-3.0276246236,-2.0305145074
 H,0,-3.5005389102,1.5053698436,-0.0001432589
 H,0,-6.0030832058,2.7883542708,0.2697601252
 C,0,-4.964790314,2.77502587,-1.6231929572
 H,0,-4.2545602279,3.5564690985,-1.331037468
 N,0,-6.467548887,-0.2155021191,-0.6785052068
 C,0,-7.5031416325,-1.2131584234,-0.91638047
 C,0,-8.0211884478,-1.8787899491,0.380938917
 O,0,-8.7183383437,-2.8841565437,0.3191572615
 H,0,-6.1450935622,-2.7900763362,-1.5721953203
 H,0,-5.5718860477,-0.5215479026,-0.3240134377
 H,0,-8.3487219499,-0.6548901613,-1.3317750181
 C,0,-7.0510387901,-2.2780008948,-1.9206069023
 H,0,-6.8401342233,-1.82143009,-2.8924436992
 N,0,-7.6680197584,-1.2862367208,1.5520351062
 H,0,-8.067766283,-1.6716488993,2.3962879244
 H,0,-7.1524347362,-0.4162249686,1.6190529057
 H,0,-3.6371876615,0.7269376703,2.1257742554

--Link1--
%chk=test1036
%nosave
#p b3lyp/sto-3g empiricaldispersion=gd3bj scf=novaracc freq test geom=check guess=read

Gaussian Test Job 1036 (Part 2):
Ac(Ala)3NH freq

0,1