gaussian

Electronic Structure
Molecular Modeling and Simulation

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

Info

Module Name

gaussian

Last Updated On

08/29/2023

Support Level

Primary Support

Software Access Level

RESTRICTED - Contact Helpdesk

Home Page

http://www.gaussian.com/

Documentation

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

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

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=\".

Agate Modules

Default

g16.c01

Other Modules

g09.c01.MNGFM6.10, g09.e01, g16.b01, g16.c01, g16.c01.nbo7, g09.a02.nbo5, g09.c01.MNGFM6.10, g16.c01.nbo7, g09.d01, g16.a03

Mangi Modules

Default

g16.c01

Other Modules

g09.e01, g16.c01, g09.a02.nbo5, g09.c01.MNGFM6.10, g16.c01.nbo7, g09.d01, g16.a03

Mesabi Modules

Default

g16.c01

Other Modules

g09.c01.MNGFM6.10, g09.e01, g16.b01, g16.c01, g16.c01.nbo7, g09.a02.nbo5, g09.c01.MNGFM6.10, g16.c01.nbo7, g09.d01, g16.a03