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Information

Purpose: electronic Structure Calculations
Latest version: Gaussian16 B.01
License: Closed-source
Website: http://gaussian.com/ extlink-icon

Gaussian is a program implementing a variety of computational chemistry methods.

The range of computational methods includes molecular mechanics, semi-empirical methods, Hartree-Fock SCF, Møller-Plesset perturbation theory, DFT methods, QM/MM calculations, CI methods and CC calculations. Calculations employing these methods can be carried out in order to optimise molecular geometry, electronic structure and derived chemical properties.

 

 

SLURM Submit script example

For more information use the Job Script Generator.

gaussian_example.slm
#!/bin/bash
#SBATCH -J gaussian_example
#SBATCH -e gaussian_example.err
#SBATCH -o gaussian_example.out
#SBATCH -p std
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --mem-per-cpu=4G

module load apps/apps/gaussian/g16b01

INPUT_DIR=${PWD}
OUTPUT_DIR=${PWD}
 
INPUT_FILE=gaussian_example.com
OUTPUT_FILE=gaussian_example.log

cd $SCRATCH
cp -r $INPUT_FILE $SCRATCH
g16b01 < $INPUT_FILE > $OUTPUT_FILE
cp ./* $OUTPUT_DIR

 

Sbatch options:

  • -J: Specify a name for the job allocation. The default is the name of the batch script.
  • -e: Specify a name for the error output file.
  • -o: Specify a name for the output file.
  • -p: Specify the name of the partition (queue) where the job will be submited. The default is std.
  • --nodes: Number of nodes requested for allocation
  • --ntasks: Number of processes requested for allocation
  • --mem-per-cpu: Memory allocated per core.

 

 

Tutorial

You can follow this tutorial about geometric optimisation with Gaussian to get hands-on with the program.

 

 

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