gaussian
Summary
Module Name: gaussian
Support Level: Primary Support
Software Access Level: RESTRICTED - Contact Helpdesk
Home Page: http://www.gaussian.com/
Software Description
Gaussian performs semiempirical and ab initio molecular orbital (MO), density functional, and molecular mechanics calculations.
To use this program at MSI, please send a request to help@msi.umn.edu and ask to be added to the Gaussian group. To use Gaussian, you need to be a researcher at the Twin Cities campus.
MSI is in the process of deprecating some older, unused versions of Gaussian. Below is a list of modules that are slated for removal, and for each, a corresponding supported module. If you are using one of the deprecated modules, please transition to the listed supported module.
Deprecated Module : Supported Module
gaussian/g09.d01 : gaussian/g09.e01
g03 : gaussian/g16.b01
General Linux
To view all available Gaussian versions use the command:
module avail gaussian
To load and start Gaussian 09 on Agate use the commands:
module load gaussian/g09.e01
qg09 [options] input_file
For a list of options use the command:
qg09 -h
To load and start Gaussian 16 on Agate use the commands:
module load gaussian
qg16 [options] input_file
For a list of options use the command:
qg16 -h
If you encounter the error: “qg09: Command not found.”, or something similar, you are probably not part of the Gaussian access group. Please contact help@msi.umn.edu with a request to be added. When submitting your job script ensure that the amount of memory you request in your Gaussian script, “%mem”, is less than the amount of memory you request in your Slurm script, “#SBATCH –mem=”.
Slurm Example
#!/bin/bash
#SBATCH --job-name="rfm_RunGaussianTest_job"
#SBATCH --ntasks=4
#SBATCH --ntasks-per-node=4
#SBATCH --output=rfm_RunGaussianTest_job.out
#SBATCH --error=rfm_RunGaussianTest_job.err
#SBATCH --time=0:10:0
#SBATCH -p msismall
module load gaussian/g16.c01
wget https://public.s3.msi.umn.edu/reframe/sw/gaussian/oh.com
g16 < oh.com