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How to run Gaussian on maya

Introduction

Gaussian provides state-of-the-art capabilities for electronic structure modeling. The following instructions are to be used with Gaussian 09, which was the current version as February 4th, 2016.

IMPORTANT:¬†In order to gain access to the software you must first be added to the ‘gaussian’ supplemental group, please submit a ticket through DoIT to be added to this group.

Once you have been successfully added to the group, to run the Gaussian software on maya, load the module

[hu6@maya-usr1 ~]$ module load gaussian/g09

then use the following command to run the Gaussian software

[hu6@maya-usr1 ~]$ g09

Information about running Gaussian in Linux can be found in the user’s reference.

 

The following is a short tutorial to introduce the Gaussian software, first we want to create the following script called ‘test_gauss’:

#!/bin/csh
g09 <<END >water.log
%Chk=water
#RHF/6-31G(d)

water energy

0 1
O
H 1 1.0
H 1 1.0 2 120.0

END
echo "Job done."

Then from the same folder we created ‘test_gauss’ we then do the following from the command line:

$ chmod 711 test
$ ./test_gauss

Once finished, you should see the following output and files in your test directory:

$ ./test_gauss
Job done.
$ ls
test water.chk water.log