These calculations can be used for predicting various properties of atoms, molecules, radicals, ions, weakly and strongly bound complexes, etc. Several reserach groups from various departments in our Institute use Gaussian package for doing advanced electronic structure theory calculations. 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. 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. GaussView is a graphical user interface designed to help you prepare input for submission to Gaussian and to examine graphically the output that Gaussian produces.
There are two versions of Gaussian installed at SERC. Gaussian is used by chemists, chemical engineers, biochemists, physicists and others for research in established and emerging areas of chemical interest. Cologne, Germany and Tokyo, Japan.Gaussian is a general purpose ab initio electronic structure package that is capable of computing energies, geometries, vibrational frequencies, transition states, reaction paths, excited states and a variety of properties based on various uncorrelated and correlated wave functions. Founded in 1997, OpenEye is a privately held company headquartered in Santa Fe, N.M., with offices in Boston, Mass. Combining unlimited computation and storage with powerful tools for data sharing, visualization and analysis in a customizable development platform, Orion offers unprecedented capabilities for the advancement of pharmaceuticals, biologics, agrochemicals, and flavors and fragrances. OpenEye Scientific is an industry leader in computational molecular design through rapid, robust, and scalable software, toolkits, technology and design services, and Orion ®, the only cloud-native fully integrated software-as-a-service molecular modeling platform. For more information, go to About OpenEye Scientific Gaussian is headquartered in Wallingford, Conn. Gaussian's programs enable researchers to study and predict the properties of molecules and reactions under a wide range of conditions, especially those that are difficult or impossible to observe experimentally. develops, licenses, and supports electronic-structure modeling programs used worldwide by chemists, chemical engineers, biochemists, physicists, and others working on molecular-level chemical research. As more and more molecular modeling requires quantum-level accuracy, this is a huge win for the community."įor more information about OpenEye and its advanced technology offerings, visit About Gaussian "This collaboration between OpenEye and Gaussian will ensure customers have the powerful combination of Orion's turnkey HPC and Gaussian's world-leading quantum codes. "Scientists often are limited by the computing resources they have available," said Anthony Nicholls, CEO of OpenEye Scientific. Orion features an easy-to-use, web-based graphical interface and sophisticated analysis and reporting workflows. The technology accelerates drug discovery science by combining the unlimited storage and computational scalability of AWS with powerful tools for data sharing, visualization, and analysis in a customizable development platform. Orion is the only cloud-native fully integrated SaaS molecular design platform. Michael Frisch, President of Gaussian, Inc. "Now companies using Gaussian in their R&D, for example in pharmaceutical chemistry or materials science, can solve complex quantum chemistry calculations in OpenEye's Orion platform without worrying about the cost of adding hardware capacity," said Dr.
#Gaussian software software
Used by scientists globally, Gaussian's software programs provide a wide-ranging suite of the most advanced modeling capabilities. Users of the Orion Gaussian Module also will enjoy cost savings through the Orion proprietary scheduler, which allows them to monitor computation job expenses in real time and set notifications and cancellation thresholds to lower costs.
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