Gaussian Orion Module Documentation¶
Documentation for Openeye QM Gaussian Floes where Gaussian is the computational engine for quantum chemical calculations.
- Gaussian Floe Tutorials
- Frequently Asked Questions
- When should hardware requirements be changed?
- How should hardware metrics be checked in QM calculations?
- How much will a Floe cost?
- What method and basis set should be used?
- How can Gaussian log files be used to understand failures?
- Why are there multiple serial cubes instead of a parallel cube?
- How do you create datasets on Orion?
- Why are my calculations failing due to the presence of implicit Hydrogens?
- How do you rerun a Gaussian calculation from a checkpoint file?
- Can GPUs be used with Gaussian on Orion?
- How should files for the Run Gaussian Input File Floe be created and organized?
- Why did the Gaussian input file change after running on Orion?
- What should you know before running a large calculation with a Gaussian input file?
- OpenEye Gaussian QM Floes - Documentation
- Release Notes