Starting from the fundamental laws of quantum mechanics, Gaussian 16 predicts the energies, molecular structures, vibrational frequencies and molecular properties of compounds and reactions in a wide variety of chemical environments. Gaussian 16’s models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally, whether due to their nature (e.g., toxicity, combustibility, radioactivity) or their inherent fleeting nature (e.g., short-lived intermediates and transition structures).
With Gaussian 16, you can thoroughly investigate the chemical problems that interest you. For example, not only can you minimize molecular structures rapidly and reliably, you can also predict the structures of transition states, and verify that the predicted stationary points are in fact minima or transition structure (as appropriate). You can go on to compute the reaction path by following the intrinsic reaction coordinate (IRC) and determine which reactants and products are connected by a given transition structure. Once you have a complete picture of the potential energy surface, reaction energies and barriers can be accurately predicted. You can also predict a wide variety of chemical properties.
Linux installation instructions
Use modules to load the applications available in the scientific application stack.
Please contact IT Linux Support or open a ticket with the IT Help Desk to install a new version of this application.
$ module avail gaussian
$ module load gaussian/09-D.01
$ module load gaussian/16-B.01
To set up input files properly, please refer to the Gaussian User's Guide. You can also find examples in the directory $g09root/bin/tests or $g16root/bin/tests.
EEnergies; GAnalytic gradients; FAnalytic frequencies; F†Reimplemented with analytic frequencies.
A wide range of Gaussian results can be examined with GaussView’s visualization capabilities:
