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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}

cd $TMPDIR
cp -r $INPUT_DIR $TMPDIR
g16b010 gaussian_example.com gaussian_example.out
cp ./* $OUTPUT_DIR

 

 

 

Tutorial

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

 

 

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