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Gaussian is a quantum chemistry program package with a fairly extensive set of features. Both molecular and periodic systems can be investigated.

Gaussian can only be used on Taito.

Submitting jobs

Gaussian jobs can be submitted to the queue with the following command:

jsub gau <inputfile>

For example, submitting an input file methane.gjf:

jsub gau methane.gjf

The recommended input file extension is .gjf.

Please don't forget to specify %nprocs (the number of CPUs) and %mem (memory available for Gaussian) in the beginning of the input file. The jsub command processes these parameters and forwards them to the queueing system. For example:

%nprocs=4
%mem=3000MB

would request four processors and 3000 megabytes of memory (RAM) in total. If you are not sure about the resource requirements of your job, please consult your collegues.

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