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High Performance Software

Linda

gaussian

DESCRIPTION

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.

USAGE

submit_g09 [input_file] [check_point_file]

.com and .chk will be added by the script to input_file and check_point_file respectively. 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:

gauss_view

LICENSE INFORMATION

For information on supported platforms, versions and licenses, please check the AFRL DSRC Software Page:
http://www.afrl.hpc.mil/software/

VENDOR LINKS