Gaussian

Description

gaussian website  
Gaussian 09 is the latest in the Gaussian series of electronic structure programs. Gaussian 09 is 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.

Gaussian License

Please note that Gaussian is restricted software. Users who intend to use it must sign the Gaussian Confidentiality Agreement. This form is available in NPB 2238. You may come by during office hours and sign the agreement. Once the form is signed, you will be added to the "gaussian" user group and will have access to the software. See Gaussian License.

Required Modules

Serial

• gaussian

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Parallel (OpenMP)

• intel
• gaussian

Parallel (MPI)

• intel
• openmpi
• gaussian

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System Variables

• HPC_{{#uppercase:gaussian}}_DIR

PBS Script Examples

See the Gaussian_PBS page for gaussian PBS script examples.