Gaussian Suite on Centennial

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.

Versions Available

Centennial
a03_gpu
a03_bigmem
a03

Sample Scripts

Vendor Links

Customer Service

Select "CREATE-AV Support" to submit a request form. CREATE Portal access required. Telephone support is also available at (301) 684-8641. The associated "CREATE-AV Support" link is: https://wiki.create.hpc.mil/confluence/display/AV/CREATE-AV+Support