Orion Gaussian Module

The Orion Gaussian Module is a cloud-native solution from OpenEye Scientific (now part of Cadence) that enables researchers to perform large-scale Gaussian quantum chemistry calculations without hardware limitations. Available as a third-party licensed add-on within the Orion platform, it provides state-of-the-art electronic structure modeling capabilities for computational chemists and drug discovery scientists working with single molecules or large compound datasets.

Setting up Gaussian calculations in Orion is designed to be simple and accessible regardless of prior Gaussian expertise. Users can choose from pre-built automated workflows (Orion Floes) or supply their own Gaussian input files, giving both novice and experienced users full control over calculation details while enabling rapid deployment at scale.

Key Features

• Cloud-powered Gaussian calculations leveraging the full capabilities of the Gaussian 16 program from Gaussian Inc.
• Access to unlimited on-demand Amazon Web Services (AWS) hardware resources
• Seamless scaling and parallelization of calculations across single or multiple molecules simultaneously
• Real-time compute cost monitoring with the ability to set cost notifications
• Geometry optimization calculations
• Single point energy calculations
• Support for solvent models

Integrated Workflows and Ease of Use

• Gaussian functionality is fully integrated with OpenEye's suite of tools, enabling quantum chemical property calculations on any molecule dataset
• Pre-built Orion Floes allow users to run guided workflows with or without deep Gaussian expertise
• Flexible input options include both automated workflows and custom Gaussian input files
• Supports running calculations on existing molecule datasets, making it straightforward to incorporate quantum chemistry into established research pipelines

Optimized Cost and Hardware Management

• Orion's proprietary scheduler automatically identifies the lowest compute cost available on AWS for each scientific computing job
• Real-time job expense monitoring keeps researchers informed of resource usage
• Configurable cost notifications help manage budgets proactively
• No hardware maintenance or data backup responsibilities for the user

Deployment and Access Options

• Orion Web-Based Cloud Platform: Accessible entirely through a web browser with on-demand compute resources and no local hardware requirements
• Desktop and Linux Applications: Available for users who prefer local software installations on Linux, Windows, or macOS systems
• Development Toolkits: Supports creation of custom modeling and cheminformatics solutions and services
• Consulting Services: OpenEye's scientific team offers expertise drawn from decades of pharmaceutical research experience

The Orion Gaussian Module is well-suited for life sciences and pharmaceutical research teams seeking to scale quantum chemistry workflows without investing in dedicated high-performance computing infrastructure. By combining the power of Gaussian 16 with Orion's cloud-native architecture and AWS integration, it removes traditional barriers to large-scale electronic structure modeling.