Open Anharmonic User’s Guide

Eventually there will be an introduction to the User’s Guide here...

Contents:

• Usage & Examples
  • const – Constants and Enumerations
  • error – Custom Errors
  • grad – Gradient Data
  • hess – Hessian Data
  • output – Computation Outputs
  • utils – Utility Functions
  • vpt2 – VPT2 Anharmonic Calculations
  • xyz – OpenBabel Geometry / Trajectory Data
• Theory
  • Vector Operations
  • Symmetry Operations
  • Inertial Properties
  • Harmonic Vibrational Frequencies
  • VPT2 Anharmonic Frequencies
  • Centrifugal Distortion