Open Anharmonic
v.userguide
User’s Guide
Usage & Examples
const – Constants and Enumerations
error – Custom Errors
grad – Gradient Data
hess – Hessian Data
output – Computation Outputs
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
Theory
API
Notational and Algebraic Conventions
Supported Software Packages
Dependencies
Units of Measure
References
Documentation To-Do
Open Anharmonic
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Open Anharmonic User’s Guide
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Open Anharmonic - Usage & Examples
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utils – Utility Functions
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utils.symm – Symmetry Operations and Symmetry Detection
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utils.symm – Symmetry Operations and Symmetry Detection
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This module doesn’t really work at present. It is planned to eventually attempt to fix it...