Open Anharmonic - Usage & Examples

This will tell about how to actually use the package, with a focus on interactive usage.

Contents

• const – Constants and Enumerations
  • Atomic Numbers & Symbols
  • String/Numerical Constants
  • Enumerations
• error – Custom Errors
• grad – Gradient Data
  • OrcaEngrad
• hess – Hessian Data
  • OrcaHess
• output – Computation Outputs
  • OrcaOutput
• utils – Utility Functions
  • utils (base) – Miscellaneous Utilities
  • utils.decorate – Custom Decorators
  • utils.execute – Execution of External Software
  • utils.inertia – Inertial Matrix / Rotational Constants
  • utils.symm – Symmetry Operations and Symmetry Detection
  • utils.vector – Miscellaneous Vector Functions
• vpt2 – VPT2 Anharmonic Calculations
• xyz – OpenBabel Geometry / Trajectory Data