Excitation

class adcc.Excitation(parent_state, index: int)

Bases: StateView

Construct an Excitation instance from an adcc.ExcitedStates parent object.

The class provides access to the properties of a single excited state, dynamically constructed inside ExcitedStates.excitations.

Parameters:

• parent_state – adcc.ExcitedStates object from which the Excitation is derived

• index (int) – Index of the excited state the constructed adcc.Excitation should refer to (0-based)

Attributes Summary

cross_section	The one-photon absorption cross section
oscillator_strength	The oscillator strength
oscillator_strength_velocity	The oscillator strengh in the velocity gauge
rotatory_strength	The rotatory strength (in velocity gauge).
transition_dipole_moment	The transition dipole moment
transition_dipole_moment_velocity	The transition dipole moment in the velocity gauge
transition_dm	The transition density matrix
transition_dm_ao	The transition density matrix in the AO basis

Methods Summary

rotatory_strength_length([gauge_origin])	The rotatory strength in the length gauge
transition_magnetic_dipole_moment([gauge_origin])	The transition magnetic dipole moment
transition_quadrupole_moment([gauge_origin])	The transition quadrupole moment
transition_quadrupole_moment_velocity([...])	The transition quadrupole moment

Attributes Documentation

cross_section

The one-photon absorption cross section

oscillator_strength

The oscillator strength

oscillator_strength_velocity

The oscillator strengh in the velocity gauge

rotatory_strength

The rotatory strength (in velocity gauge). This property is gauge-origin invariant, thus, it is not possible to select a gauge origin.

transition_dipole_moment

The transition dipole moment

transition_dipole_moment_velocity

The transition dipole moment in the velocity gauge

transition_dm

The transition density matrix

transition_dm_ao

The transition density matrix in the AO basis

Methods Documentation

rotatory_strength_length(gauge_origin='origin') → float64

The rotatory strength in the length gauge

transition_magnetic_dipole_moment(gauge_origin='origin') → ndarray

The transition magnetic dipole moment

transition_quadrupole_moment(gauge_origin='origin') → ndarray

The transition quadrupole moment

transition_quadrupole_moment_velocity(gauge_origin='origin') → ndarray

The transition quadrupole moment