__init__(self, res): 

• res: Any

@classmethod
run_VPT(cls, *args, logger=None, **kwargs): 

Runs a VPT calculation through VPTRunner.run_simple and stores the output wave functions to use

• args: Any

• kwargs: Any

• :returns: _

@property
potential_terms(self): 

Returns the expansion of the potential

• :returns: _

@property
kinetic_terms(self): 

Returns the expansion of the kinetic energy

• :returns: _

@property
dipole_terms(self): 

Returns the expansion of the dipole moment

• :returns: _

@property
basis(self): 

Returns the basis for the calculation

• :returns: _

@property
target_states(self): 

Returns the target states for the calculation

• :returns: _

@property
spectrum(self): 

Returns the IR spectrum calculated from perturbation theory

• :returns: _

@property
energy_corrections(self): 

Returns the corrections to the energies

• :returns: _

@property
energies(self): 

• :returns: _

@property
frequencies(self): 

• :returns: _

@property
zero_order_spectrum(self): 

Returns the zero-order IR spectrum calculated from perturbation theory

• :returns: _

@property
deperturbed_spectrum(self): 

• :returns: _

@property
deperturbed_frequencies(self): 

• :returns: _

@property
wavefunction_corrections(self): 

Returns the corrections to the wavefunctions

• :returns: _

@property
transition_moment_corrections(self): 

Returns the corrections to the wavefunctions

• :returns: _

@property
transition_moments(self): 

@property
deperturbed_transition_moment_corrections(self): 

Returns the corrections to the wavefunctions

• :returns: _

@property
deperturbed_transition_moments(self): 

• :returns: _

@property
deperturbed_hamiltonians(self): 

Returns the deperturbed Hamiltonians used to make the degenerate transform

• :returns: _

@property
zero_order_energies(self): 

• :returns: _

@property
deperturbed_energies(self): 

• :returns: _

@property
degenerate_states(self): 

Returns the deperturbed states used to make the degenerate transform

• :returns: _

@property
degenerate_energies(self): 

Returns the deperturbed states used to make the degenerate transform

• :returns: _

shift_and_transform_hamiltonian(self, hams, shifts): 

• hams: Any

• shifts: Any

• :returns: _

get_shifted_transformed_transition_moments(self, deg_states, target_states, hams, shifts, tmoms, handling_mode='transpose'): 

• deg_states: Any

• target_states: Any

• hams: Any

• shifts: Any

• tmoms: Any

• handling_mode: Any

• :returns: _

get_shifted_transformed_spectrum(self, zpe, deg_states, target_states, hams, shifts, tmoms, handling_mode='transpose'): 

• zpe: Any

• deg_states: Any

• target_states: Any

• hams: Any

• shifts: Any

• tmoms: Any

• handling_mode: Any

• :returns: _

shifted_transformed_spectrum(self, deg_states, hams, shifts, return_transformation=False, handling_mode='transpose'): 

• deg_states: Any

• hams: Any

• shifts: Any

• return_transformation: Any

• handling_mode: Any

• :returns: _

transition_data(self, states, keys=['frequency', 'transition_moment', 'intensity'], data='deperturbed'): 

• states: Any

• keys: Any

• data: Any

• :returns: _

transition_moment_term_sums(self, states, terms=None, rotation=None, data='deperturbed'): 

• states: Any

• terms: Any

• rotation: Any

• data: Any

• :returns: _

transition_moment_term_sums_first_order(self, states, rotation=None, data='deperturbed'): 

• states: Any

• rotation: Any

• data: Any

• :returns: _

intensity_breakdown(self, states, terms=None, data='deperturbed'): 

• states: Any

• terms: Any

• data: Any

• :returns: _

degenerate_coupling_element(self, state1, state2): 

• state1: Any

• state2: Any

• :returns: _

format_deperturbed_hamiltonian(self, which): 

• which: Any

• :returns: _

@property
log_parser(self): 

print_output_tables(self, print_energy_corrections=False, print_energies=False, print_transition_moments=False, print_intensities=True, **kwargs):