Pittsburgh Supercomputing Center 

Advancing the state-of-the-art in high-performance computing,
communications and data analytics.

GAUSSIAN

Gaussian is an electronic structure program, used by chemists, chemical engineers, biochemists, physicists and others for research in established and emerging areas of chemical interest.

Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures.

Access is restricted. Complete the PSC Gaussian User Agreement to obtain access.

Documentation

From Gaussian, Inc.:

  • G09 User's Reference
  • G09 IOps Reference
  • G09 B.01 Release Notes

 

  • Bridges

 

To use Gaussian, include the following line in your job script:

module load gaussian