gaussian

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Last Updated On: 

Wednesday, June 12, 2024

Support Level: 
Primary Support
Software Access Level: 
RESTRICTED - Contact Helpdesk
Home Page: 
Link
Software Categories: 
Electronic Structure
Molecular Modeling and Simulation
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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 (default)


 

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General Linux

To view all available Gaussian versions use the command:

module avail gaussian

To load and start Gaussian 09 on Mesabi 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 Mesabi 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 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 PBS script, "#PBS -l mem=".

Additional information

For additional information see: http://www.gaussian.com

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 small,large,ram256g,ram1t
module load gaussian/g16.c01
wget https://public.s3.msi.umn.edu/reframe/sw/gaussian/oh.com
g16 < oh.com