OpenEye Scientific & Gaussian collaboration expands quantum chemistry calculations

By IQT News posted 16 Mar 2022

(HPCWire) OpenEye Scientific and Gaussian – both of which are leading computational chemistry software companies – have announced that OpenEye’s Orion molecular design platform now is supporting Gaussian and its electronic-structure modeling software with automated scientific workflows to facilitate more rapid and comprehensive quantum chemistry calculations.
The Orion Gaussian Module will help researchers in all fields using electronic-structure modeling software expand their quantum chemistry work by using Gaussian’s programs in conjunction with OpenEye’s Orion platform, which is built on top of Amazon Web Services’ (AWS) high-performance computing (HPC) infrastructure. Using Orion, pharmaceutical and biotechnology companies, as well as any industrial researcher who wishes to perform electronic structure calculations, can gain access to elastic and flexible computational resources in the Cloud.
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.
Used by scientists globally, Gaussian’s software programs provide a wide-ranging suite of the most advanced modeling capabilities. “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. Michael Frisch, President of Gaussian, Inc.
“Scientists often are limited by the computing resources they have available,” said Anthony Nicholls, CEO of OpenEye Scientific. “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. As more and more molecular modeling requires quantum-level accuracy, this is a huge win for the community.”

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