Class JaguarResults

object --+
         |
        JaguarResults

Known Subclasses:

• qsite.output.QSiteResults

A class for holding results for a specific geometry.

Attributes

scf_energy (float, Hartrees)
    SCF energy

gas_phase_energy (float, Hartrees)
    Gas phase total energy

scf_iter (list of ScfIterations)
    details on the scf iterations

lmp2_energy (float, Hartrees)
    LMP2 energy

solvation_energy (float, Hartrees)
    solvation energy

solution_phase_energy (float, Hartrees)
    solution phase energy

energy_one_electron (float, Hartrees)
    total one-electron energy (component (E) in SCF summary)

energy_two_electron (float, Hartrees)
    total two-electron energy (component (I) in SCF summary)

energy_electronic (float, Hartrees)
    total electronic energy (component (L) in SCF summary)

energy_aposteri (float, Hartrees)
    a posteriori correction to the total energy (component (N0) in SCF summary)

energy_aposteri0 (float, Hartrees)
    uncorrected energy in the case of a posteri-corrected calculations (derived quantity not in output file)

nuclear_repulsion (float, Hartrees)
    nuclear repulsion energy

homo (float, Hartrees)
    HOMO energy (set to None for open shell calcs)

homo_alpha (float, Hartrees)
    alpha HOMO energy (set to None for closed shell calcs)

homo_beta (float, Hartrees)
    beta HOMO energy (set to None for closed shell calcs)

lumo (float, Hartrees)
    LUMO energy (set to None for open shell calcs)

lumo_alpha (float, Hartrees)
    alpha LUMO energy (set to None for closed shell calcs)

lumo_beta (float, Hartrees)
    beta LUMO energy (set to None for closed shell calcs)

zero_point_energy (float, kcal/mol)

nops_on (bool)
    indicates this is a NOPS calculation

sm_point (integer)
    number of point along string method string.

sm_iter (integer)
    iteration number of string method.

S_min_eval (float)
    minimum eigenvalue of S (overlap matrix)

orbital (list of Orbitals)
    orbitals (defined for closed shell only)

orbital_alpha (list of Orbitals)
    alpha orbitals (defined for open shell only)

orbital_beta (list of Orbitals)
    beta orbitals (defined for open shell only)

zvar (ZVariables)
    a mapping of scan variable names to values; ZVariables is a dict
    subclass.

thermo (list of ThermoCollection)
    a list of ThermoCollection objects, each representing thermochemical
    properties at a given temperature

reaction_coord (float)

transition_state_components (list of floats)

vetted_ts_vector_index (integer)
    index eigenvector of TS geometry that has been vetted with vet_ts != 0

vetted_ts_vector (NormalMode instance)
    NormalMode instance representing eigenvector of TS geometry that has been vetted with vet_ts != 0

dipole_qm (Dipole)
    dipole calculated from the wavefunction

dipole_esp (Dipole)
    dipole calculated from the electrostatic potential charges

dipole_mulliken (Dipole)
    dipole calculated from the Mulliken charges

charge_bond_midpoint (list of BondCharge)
    ESP charges for bond midpoints

atom (list of JaguarAtomicResults)
    atom based properties for this JaguarResults object

normal_mode (list of NormalMode objects)
    normal mode information

scan_value (dict of floats)
    a dictionary with zvar keys and float values indicating the scan
    coordinate values for this geometry

polar_alpha (float)
    polarizability

polar_beta (float)
    first-order hyperpolarizability

polar_gamma (float)
    second-order hyperpolarizability

et_S_if (float)
    overlap of initial and final state wfns in electron transfer

et_H_ii (float)
    hamiltonian of initial state in electron transfer

et_H_if (float)
    hamiltonian if initial->final state in electron transfer

et_T_if (float)
    electron transfer transition energy

min_esp (float)
    Minimum ESP value on isodensity surface

max_esp (float)
    Maximum ESP value on isodensity surface

mean_esp (float)
    Mean ESP value on isodensity surface

mean_pos_esp (float)
    Mean positive ESP value on isodensity surface

mean_neg_esp (float)
    Mean negative ESP value on isodensity surface

sig_pos_esp (float)
    Variance of positive ESP values on isodensity surface

sig_neg_esp (float)
    Variance of negative ESP values on isodensity surface

sig_tot_esp (float)
    Total ESP variance on isodensity surface

balance_esp (float)
    ESP balance on isodensity surface

local_pol_esp (float)
    Local polarity on isodensity surface

min_alie (float)
    Minimum ALIE value on isodensity surface

max_alie (float)
    Maximum ALIE value on isodensity surface

mean_alie (float)
    Mean ALIE value on isodensity surface

mean_pos_alie (float)
    Mean positive ALIE value on isodensity surface

mean_neg_alie (float)
    Mean negative ALIE value on isodensity surface

sig_pos_alie (float)
    Variance of positive ALIE values on isodensity surface

sig_neg_alie (float)
    Variance of negative ALIE values on isodensity surface

sig_tot_alie (float)
    Total ALIE variance on isodensity surface

balance_alie (float)
    ALIE balance on isodensity surface

local_pol_alie (float)
    Average deviation from mean ALIE on isodensity surface

excitation_energies (list of floats)
    electronic excitation energies

singlet_excitation_energies (list of floats)
    restricted singlet electronic excitation energies

triplet_excitation_energies (list of floats)
    restricted triplet electronic excitation energies

oscillator_strengths (list of floats)
    excitation energy oscillator strengths

singlet_oscillator_strengths (list of floats)
    singlet excitation energy oscillator strengths

triplet_oscillator_strengths (list of floats)
    triplet excitation energy oscillator strengths

opt_excited_state_energy_1 (float)
    energy of first excited state geometry optimization

total_lo_correction (float, kcal/mol)
    total localized orbital energy correction

spin_splitting_score (float)
    ligand field spin-splitting score for DBLOC calculations

Get a schrodinger.Structure object for a specific geometry.

property_names (list of tuples of (string, object))
    A list of properties names and values belonging to the overall
    job these results are a part of.

Return a list of attributes that differ.

Parameters
other (JaguarResults)
    The instance to compare against.

short_circuit (bool)
    If True, return immediately upon finding a difference.

factor (float)
    A fudge factor to apply to most comparison precision values. The
    allowed difference between values is multiplied by factor.