Gaussian09 offers a variety of very accurate energy methods for predicting thermochemical quantities, Photochemistry and other Excited State Processes, and Solvent Effects can be taken into account when optimizing structures and predicting most molecular properties.įollow the links below to get more information on capabilities, features and keywords of gaussian09. Gaussian09 can predict a variety of spectra including IR and Raman, NMR, UV/Visible, Vibrational circular dichroism (VCD), Raman optical activity (ROA), Electronic circular dichroism (ECD), Optical rotary dispersion (ORD), Hyperfine spectra (microwave spectroscopy), Franck-Condon, Herzberg-Teller and Franck-Condon/Herzberg-Teller analyses. You can go on to compute the reaction path by following the intrinsic reaction coordinate (IRC) and determine which reactants and products are connected by a given transition structure. Predict the structures of transition states, and verify that the located stationary points are in fact minima and transition states. Comprehensive Investigations of Molecules and Reactions:.New and Enhanced Methods and Algorithms.These state-of-the-art packages allow you to. Study Excited States in the Gas Phase and in Solution. develops, licenses, and supports the Gaussian and GaussView computational chemistry software.Model Reactions of Very Large Systems with ONIOM.Cologne, Germany and Tokyo, Japan.Gaussian09 offers new features and performance enhancements which will enable you to model molecular systems of increasing size, with more accuracy, under a broader range of real world conditions. 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.
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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.
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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.
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Michael Frisch, President of Gaussian, Inc.
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"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.