How to Use

• Preparation:
  • Create directory and input files:

    First, make a directory in your home directory, then go to the directory to create your input files and run GAUSSAIN94 from there.

  • Set the environment variables:

    To set the appropriate environment variables by typing:

    source /projects/GAUSSIAN/gauss_init

    or you could enter the above command in the .cshrc file in your home directory.

• Running GAUSSAIN94:

  There are two ways to run GAUSSIAN94:

  • Batch submission:

    A batch submission script, batch94, is available. This sets an appropriate priority for jobs over three minutes and allows the user to logoff or continue with something else while calculating.

    batch94 $GAUSS_TESTDIR/test013

    It reads $GAUSS_TESTDIR/test013.com as input and produces output file test013.output in the directory from which batch94 is invoked (this must be a directory where you have write permission). Don't worry about "job disappeared can't start" messages; will attempt to fix. Do a "top" to see if job completed.

  • Interactive submission: (For short or test jobs only)

    In your home directory, type:

    g94 $GAUSS_TESTDIR/H2O.com ~/H2O

    The output will be saved in file ~/H2O.log.
    The ~ notation is shorthand for your home directory.
    Be sure to use an uppercase O(ohh) not a 0(zero) in H2O