Description
Gaussian is a general purpose computational chemistry software package. It provides state-of-the-art capabilities for electronic structure modeling. Use ghelp to get help
Restricted use
Available only for members of the Paderborn University. Apply for access: https://doku.pc2.uni-paderborn.de/pages/1902360/Licensed+Software
More information
Available Versions of gaussian
Version | Module | Available on |
|---|---|---|
g16/c02 | chem/gaussian/g16/c02 | Noctua 2 |
g16/c01 | chem/gaussian/g16/c01 | Noctua 1, Noctua 2 |
g16/b01 | chem/gaussian/g16/b01 | Noctua 1, Noctua 2 |
g09/d01 | chem/gaussian/g09/d01 | Noctua 1, Noctua 2 |
g09/b01 | chem/gaussian/g09/b01 | Noctua 1, Noctua 2 |
g03 | chem/gaussian/g03 | Noctua 1, Noctua 2 |
This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.
...
If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.
Using GaussView
We provide GaussView 6.1.1 via JupyterHub on our systems for all Gaussian 16 installations.
An explanation how to use GaussView on our systems can be found here.
Computation with multiple CPUs on one or more compute nodes
...
| Code Block | ||
|---|---|---|
| ||
%mem=128GB %cpu=0-127 # b3lyp/6-311+g(d) opt freq`freq We love Café 0 1 O 2.383524 1.065652 0.000000 O 0.332955 -3.082123 0.000000 N -1.057329 -1.245565 0.000000 N -0.465323 2.223753 0.000000 N 1.319793 -1.009521 0.000000 N -2.286017 0.870360 0.000000 C 0.000000 0.927977 0.000000 C -1.140130 0.130872 0.000000 C 1.344937 0.405397 0.000000 C 0.190307 -1.864298 0.000000 C -1.831401 2.134481 0.000000 C -2.275717 -2.049078 0.000000 C 0.349100 3.433269 0.000000 C 2.606002 -1.713972 0.000000 H -2.459303 3.025784 0.000000 H -2.875732 -1.821570 0.894667 H -1.972156 -3.102774 0.000000 H -2.875732 -1.821570 -0.894667 H -0.326272 4.300612 0.000000 H 0.989438 3.453412 0.892939 H 0.989438 3.453412 -0.892939 H 3.392927 -0.950608 0.000000 H 2.684548 -2.353005 -0.891658 H 2.684548 -2.353005 0.891658 |
...
| Code Block | ||
|---|---|---|
| ||
#!/usr/bin/env bash
#SBATCH --job-name=g16cafe
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=128
#SBATCH --time=00:10:00
#SBATCH --partition=gpu
#SBATCH --gres=gpu:a100:4
#
# load Gaussian 16
#
module reset
module load chem/gaussian/g16/c02
#
# create Gaussian scratch
#
MYSCRATCH=$(mktemp -d G16.XXXXX)
export GAUSS_SCRDIR=${MYSCRATCH}
#
# run Gaussian computation
#
cnodes=$(scontrol show hostnames | paste -s -d,)
g16 -w=${cnodes} caffeine.com |
Further information
Useful information for running Gaussian computation with the checkpoint file.