Orion® Gaussian Module
OpenEye’s Orion® cloud-native platform makes it easy to run large-scale Gaussian quantum chemistry calculations without worrying about hardware limitations or the scope of your analyses. Setting up Gaussian calculations in Orion is simple and straightforward. You can choose from out-of-the-box automated Gaussian workflows (Orion Floes) or you can use multiple Gaussian input files. With these flexible and easy-to-use options, the Gaussian module in Orion gets you up and running quickly, while also giving you complete control over calculation details.
Available as a third-party licensing in Orion, the Gaussian Module provides state-of-the-art capabilities for electronic structure modeling.
Features
- Cloud-powered Gaussian calculations
- Access to unlimited on-demand Amazon Web Services (AWS) hardware
- Seamless scaling and parallelization
- Real-time compute cost monitoring
- Perform geometry optimization
- Calculate single point energy
- Support for solvent models
Ease of Use at Any Scale
Orion makes it easy to set up Gaussian calculations for a single molecule or for multiple molecules to run simultaneously.
Integrated Workflows
Gaussian functionality in Orion is integrated with OpenEye tools to calculate quantum chemical properties on any molecules. Single point energies and geometry optimizations are performed with Gaussian, making it easy to perform quantum calculations on your existing molecule datasets.
Optimized Cost and Hardware Use
Orion’s proprietary scheduler will find the lowest compute cost on AWS for your scientific computing needs. You can also monitor your job expenses in real time and set cost notifications in Orion.
Resources:
Gaussian 16 program from Gaussian Inc