Gaussian Suite on Centennial


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.


module help g03_d01 To prepare input files or analyze calculated results graphically, GaussView, a GUI of Gaussian, can be used. To run GaussView over a x-window connection, simply issue the command: module load gaussview4.1 gv

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If you require help using this software, or would like to report a possible problem with it on one of our systems, please contact the HPC Help Desk.