oqp.library.frequency

OQP frequency analysis

Attributes

IR_INTENSITY_CONVERSION_KM_MOL

Functions

`infrared_intensities`(dipole_derivatives, modes)
`raman_activities`(polarizability_derivatives, modes)
`normal_mode`(coord, mass, hessian)
`thermal_analysis`(energy, atoms, mass, freqs, inertia)

Module Contents

IR_INTENSITY_CONVERSION_KM_MOL = 42.255

infrared_intensities(dipole_derivatives, modes)

Project Cartesian dipole derivatives onto normal modes.

:param dipole_derivatives: Array with shape ``(3, 3N)`` containing d(mu_x,mu_y,mu_z)/dR in
                           atomic units.
:param modes: Normal modes with shape ``(nmode, 3N)`` as returned by ``normal_mode``.

:returns: IR intensities in km/mol and the mode-projected dipole derivatives.
:rtype: intensities, mode_dipoles

raman_activities(polarizability_derivatives, modes)

Project Cartesian polarizability derivatives and compute Raman activities.

``polarizability_derivatives`` has shape ``(3, 3, 3N)`` in atomic units.
The returned activities follow the standard non-resonant expression
``45 * alpha_bar'^2 + 7 * gamma'^2`` for each normal mode.

normal_mode(coord, mass, hessian)

thermal_analysis(energy, atoms, mass, freqs, inertia, temperature=298.15, linear=False, mult=0, freq_scale_factor=1, freq_cutoff=100)