Gaussian Orion Module Documentation

This is the documentation for OpenEye QM Gaussian Floes, where Gaussian is the computational engine for quantum chemical calculations.

• Gaussian Floe Tutorials
  • Introduction
  • Gaussian QM Conformer Ensemble Tutorial
  • Gaussian QM Torsion Scan Tutorial
  • Gaussian QM Run Input Files Successful Calculation
  • Gaussian QM Run Input Files Failed Calculation
  • Gaussian QM Single-Point Energy Tutorial
  • Gaussian QM Geometry Optimization Tutorial
• 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
  • Gaussian QM Conformer Ensemble
  • Gaussian QM Fragmentation and Torsion Scan
  • Gaussian QM Geometry Optimization
  • Gaussian QM Parallel Run Input Files
  • Gaussian QM Run Input Files
  • Gaussian QM SMARTS Torsion Scan
  • Gaussian QM Single Point Energy
  • Gaussian QM UI Torsion Scan
• Release Notes
  • v0.4.0 July 2023
  • v0.3.3 December 2022
  • v0.2.0 (Orion Release 2022.2)
  • v0.1.0 (Orion Release 2022.1)