| Excerpt |
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Gaussian and Gaussian are is a computational chemistry software package which allow modeling of complex chemical reactions and substances at high levels of accuracy. Software is used by chemists, chemical engineers, materials scientists, and other researchers worldwide. |
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Getting Started with Gaussian
Step 1
Write a sample input script for gaussian g09. This file will be used by gaussian to describe the problem.
Example: benz_g09.com.inp
# HF/6-31G(d)
benzene energy
0 1
C 0.0 0.140 0.0
C 0.121 0.070 0.0
C 0.121 -0.070 0.0
C 0.0 -0.140 0.0
C -0.121 -0.070 0.0
C -0.121 0.070 0.0
H 0.0 0.249 0.0
H 0.217 0.125 0.0
H 0.217 -0.125 0.0
H 0.0 -0.249 0.0
H -0.217 -0.125 0.0
H -0.217 0.125 0.0
Step 2
Write a SLURM submission script to run gaussian on the cluster.
Example: example_g09.sh
The SBATCH directives set up the resources for SLURM to allocate. Within the script files are created that gaussian requires, particularly sourcing the g09.profile the module for gaussian is loaded which sets up the enviroment environment for gaussian to function.
#!/bin/bash
#SBATCH -p mpi
#SBATCH -
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n 2
#SBATCH --
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qos=normal
#SBATCH --
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account=
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normal
#SBATCH --
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ntasks-per-
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core=
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1
#SBATCH -
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J GAUS
#SBATCH -
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o runout.%j
#SBATCH -
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e runerr.%j
#SBATCH -
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t 7-00:00:00
module load gaussian/g09
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g09 < benz_g09_.inp > benz_g09_.out
Step 3
Submit the submission script to SLURM
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