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Gaussian

Availability

Software Version Dependent Toolchain Module Load Command
Gaussian 16.C.01-AVX2 - module load Gaussian/16.C.01-AVX2

Important

Due to licensing restrictions, Gaussian is not automatically accessible to all HPC users. Students are required to contact hpc@njit.edu to request access to Gaussian.

Application Information, Documentation

The documentation of Gaussian is available at Gaussian Documentation. For any issues Gaussian simulation, users can contact at Gaussian Support.

Using Gaussian

Sample Batch Script to Run Gaussian : g16.submit.sh 
#!/bin/bash -l
#SBATCH -J g16
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --mem-per-cpu=3G
#SBATCH --time=10:00:00
#SBATCH --partition=general
#SBATCH --account=PI_UCID # Replace PI_UCID with the UCID of PI
#SBATCH --output=%x.%j.out # %x.%j expands to slurm JobName.JobID
#SBATCH --error=%x.%j.err
#SBATCH --qos=standard

#module load command

module purge > /dev/null 2>&1
module load wulver
module load Gaussian

#Run the program

g16 test_g98.com

The sample input file test_g98.com can be found in /apps/testjobs/Gaussian

Important

Please don't run anything on /apps/testjobs/Gaussian as users have only read-only permission. You need to copy the submit script and input file from /apps/testjobs/Gaussian to $HOME or /project.

User Contributed Information

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Users are invited to contribute helpful information and corrections through our Github repository.