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High Performance Software




Gaussian is a series of electronic structure programs 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. This article introduces several of its new and enhanced features.


To run a PBS job for Gaussian in AFRL (Mustang), you just need a command:

submit_g16 job_name (supposedly you have an input file named and/or check file job_name.chk)

and follow the prompts.


For information on supported platforms, versions and licenses, please check the AFRL DSRC Software Page: