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