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Gaussian is a and Gaussview are computational chemistry software package packages 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.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.
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#!/bin/bash
#SBATCH -p mpi
#SBATCH -n 2
#SBATCH --qos=normal
#SBATCH --account=normal
#SBATCH --ntasks-per-core=1
#SBATCH -J GAUS
#SBATCH -o runout.%j
#SBATCH -e runerr.%j
#SBATCH -t 7-00:00:00
module load gaussian/g09
g09 < benz_g09_.inp > benz_g09_.out
Step 3
Submit the submission script to SLURM
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