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GAUSSIAN 09

Gaussian is a connected system of programs for performing a variety of semi-empirical and ab initio molecular orbital (MO) calculations. 

Categories for this software:Computational Chemistry
What is GaussianGaussian is an ab initio quantum chemistry program, purchased from Gaussian Inc. Starting from the fundamental laws of quantum mechanics, Gaussian 09 predicts the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments. Gaussian 09’s models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally (e.g., short-lived intermediates and transition structures).    Gaussian 09 is the latest version and offers many new features, please see:  http://www.gaussian.com/g_tech/rel_notes.pdf .
How to useOnly Monash Clayton staff and students can use Gaussian. To gain access, users must respond via email to the terms and conditions listed see, GAUSSIAN and GAUSSVIEW End User License Agreement

Sample Script

Below is a sample Gaussian 09 Job script for the Monash Sun Grid. Code may be downloaded from  G09-sample .

Sample Script called "g09-sample.sh"
#!/bin/csh
#$ -S /bin/csh
#$ -cwd
#$ -l h_rt=00:14:00
#$ -l h_vmem=4G
#$ -j y
#$ -pe g03_smp2 2
module load gaussian/g09
time G09 << END > g09_output.log
%chk=fecat3_gpx.chk
%NProcShared=2
%mem=3900MB
%rwf=A1,1GB,B,1GB,C,1GB,D,1GB,E,1GB,F,1GB
#P UB3lyp/6-311g*
# Gfinput Pop=full Iop(3/33=1)
Catecholate opt
           -3 6
            26                    -0.008897    0.000000    0.000000
             8                    -0.233840   -1.703516    1.131262
             8                    -1.370300   -1.052889   -1.126307
             6                    -1.065035   -2.574213    0.633818
 
END
echo "Job done. "

Submit to MCC
qsub g09-sample.sh

 

 

 

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