gaussian
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
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