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Gaussian

Latest Installed Version : 98.A9


Also Available Version : 98.A7

 

Gaussian is a package for doing quantum mechanical computation. The capabilies and methods supported by Gaussian are almost too extensive to list here, but include numerous ab initio, semi-empirical, and molecular mechanical calculation methods.

Invoking

Gaussian 98 is part of the gaussian module. This module is not loaded by default, so it is necessary to use the module load command to load it prior to invoking Gaussian.

  • Typing module load gaussian at a command prompt will make the gaussian commands available. Note that Gaussian has been compiled only for SGI workstations with an R10000 CPU or better running 64-bit IRIX.
  • Typing g98 > input.com < output.dat will start a gaussian 98 calculation with input.com as the input deck and output.dat as the output file.
  • The GAUSS_SCRDIR environment variable can be used to set the directory for scratch files (defaults to /scratch). Note that some keywords (like %chk=) do NOT obey GAUSS_SCRDIR. Make sure to specify a full pathname ((like %chk=/scratch/myfile) unless you want the named file to end up in the current directory. For obvious reasons, putting chk or rwf in AFS will cause major performance degradation. It is usually better to place them in local scratch and shuffle them to and from AFS storage using cp or PBS stagein/stageout commands.
  • Note that directives like %NProc only apply to the first step in multi-step jobs. If want to use multiple CPUs on a multi-link job, the %NProc directive should be repeated after the --Link1-- line.
  • Also note that Chk files are not necessarily portable between different machines. It's advisable to use the chkmoveprogram to convert them to to the ascii format for transfer. When in doubt, use chkchk to make sure the machine can read them.
Getting Help

Help is available at the following locations:

Installation

Gaussian is available from Notre Dame AFS space in the gaussian module. This module must be loaded by the user.