Molecule::VibrationData Struct Reference

#include <molecule.h>

Public Member Functions
bool	isEmpty () const

Public Attributes
Array< double >	frequencies
Array< double >	irIntensities
Array< double >	ramanIntensities
Array< Array< Vector3 > >	lx

Detailed Description

Vibrational data (frequencies, intensities and normal mode displacements) for one geometry. A calculation can produce a Hessian at every step of a trajectory or reaction path, so this is stored per conformer rather than once per molecule.

Member Data Documentation

lx

Array<Array<Vector3> > lx

Normal mode displacements, indexed [mode][atom].

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The documentation for this struct was generated from the following file:

• core/molecule.h