Gaussian
Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 16 is licensed for a wide variety of computer systems. All versions of Gaussian 16 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.
Usage
Example script : testGaussian.sh
#!/bin/bash
#SBATCH -e TSHX2_boro_NBOs%j.err
#SBATCH -o TSHX2_boro_NBOs%j.msg
#SBATCH -p thin
#SBATCH -N 4
#SBATCH --ntasks-per-node=24
module load gaussian/g16
g16 < TSHX2_boro_NBOs.gjf
Submit with :
sbatch --account=your_project_ID testGaussian.sh
Users can also make use of Gaussian 09, for legacy purposes, indeed this module could be loaded as:
module load gaussian/g09
Usage:
Example script : testGaussian.sh
#!/bin/bash
#SBATCH -e TSHX2_boro_NBOs%j.err
#SBATCH -o TSHX2_boro_NBOs%j.msg
#SBATCH -p thin
#SBATCH -N 4
#SBATCH --ntasks-per-node=24
module load gaussian/g09
g09 < TSHX2_boro_NBOs.gjf
Submit with :
sbatch --account=your_project_ID testGaussian.sh
More info :