Index

A

align_xyz_files() (in module pyorca.geometry) aligned_rmsd() (in module pyorca.geometry) angle_degree() (in module pyorca.geometry) atom (pyorca.orca_output.orca_property.nmr.NmrShift attribute)

atom_idx (pyorca.orca_output.orca_property.nmr.NmrShift attribute) atoms (pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization attribute) (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands attribute) (pyorca.orca_output.orca_property.orca_property.OrcaProperty attribute) (pyorca.orca_output.single_point.single_point.SinglePointCalculation attribute)

B

basename (pyorca.orca_interface.orca_interface.OrcaCommandResult attribute)

bond_orders (pyorca.orca_output.single_point.population_analysis.PopulationAnalysis attribute)

C

calculations (pyorca.OrcaOutput attribute) calibrate_shifts() (pyorca.orca_output.orca_property.nmr.Nmr method) charges_loewdin (pyorca.orca_output.single_point.population_analysis.PopulationAnalysis attribute) charges_mulliken (pyorca.orca_output.single_point.population_analysis.PopulationAnalysis attribute) conformer_from_smiles() (in module pyorca.conformers)

converged (pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization attribute) (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands attribute) coordinates (pyorca.orca_output.geometry_optimization.optimization_cycle.OptimizationCycle attribute) coupling_constants (pyorca.orca_output.orca_property.nmr.Nmr attribute) cycles (pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization attribute)

D

dihedral_degree() (in module pyorca.geometry) dipole_moment (pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization attribute) (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands attribute) (pyorca.orca_output.orca_property.orca_property.OrcaProperty attribute) (pyorca.orca_output.single_point.single_point.SinglePointCalculation attribute)

distance() (in module pyorca.geometry) duration (pyorca.OrcaOutput attribute)

E

electronic_spectrum (pyorca.orca_output.single_point.single_point.SinglePointCalculation attribute) ElectronicSpectrum (class in pyorca.orca_output.single_point.electronic_spectrum) energies (pyorca.orca_output.single_point.electronic_spectrum.ElectronicSpectrum attribute)

energy (pyorca.orca_output.geometry_optimization.optimization_cycle.OptimizationCycle attribute) (pyorca.orca_output.single_point.single_point.SinglePointCalculation attribute) enthalpy (pyorca.orca_output.orca_property.thermochemistry.Thermochemistry attribute) entropy (pyorca.orca_output.orca_property.thermochemistry.Thermochemistry attribute)

F

final_coordinates (pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization attribute) final_energy (pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization attribute) final_single_point (pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization attribute)

find_and_parse() (pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization method) (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands method) (pyorca.orca_output.orca_property.orca_property.OrcaProperty method) (pyorca.orca_output.single_point.single_point.SinglePointCalculation method)

G

generate_xyz_block() (in module pyorca.geometry)

GeometryOptimization (class in pyorca.orca_output.geometry_optimization.geometry_optimization) gibbs_energy (pyorca.orca_output.orca_property.thermochemistry.Thermochemistry attribute)

I

image_distances (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands attribute) image_energies (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands attribute) imaginary (pyorca.orca_output.orca_property.normal_modes.NormalModes attribute) initial_coordinates (pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization attribute) (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands attribute) (pyorca.orca_output.orca_property.orca_property.OrcaProperty attribute) (pyorca.orca_output.single_point.single_point.SinglePointCalculation attribute)

inner_energy (pyorca.orca_output.orca_property.thermochemistry.Thermochemistry attribute) input_filename (pyorca.OrcaOutput attribute) input_text (pyorca.OrcaOutput attribute) intensities (pyorca.orca_output.single_point.electronic_spectrum.ElectronicSpectrum attribute) ir_extinction (pyorca.orca_output.orca_property.normal_modes.NormalModes attribute) ir_frequencies (pyorca.orca_output.orca_property.normal_modes.NormalModes attribute)

N

n_images (pyorca.orca_output.nudged_elastic_bands.settings.NebSettings attribute) n_opt_images (pyorca.orca_output.nudged_elastic_bands.settings.NebSettings attribute) NebSettings (class in pyorca.orca_output.nudged_elastic_bands.settings) Nmr (class in pyorca.orca_output.orca_property.nmr) nmr (pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization attribute) (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands attribute) (pyorca.orca_output.orca_property.orca_property.OrcaProperty attribute) (pyorca.orca_output.single_point.single_point.SinglePointCalculation attribute)

NmrShift (class in pyorca.orca_output.orca_property.nmr) normal_modes (pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization attribute) (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands attribute) (pyorca.orca_output.orca_property.normal_modes.NormalModes attribute) (pyorca.orca_output.orca_property.orca_property.OrcaProperty attribute) (pyorca.orca_output.single_point.single_point.SinglePointCalculation attribute) NormalModes (class in pyorca.orca_output.orca_property.normal_modes) NudgedElasticBands (class in pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands)

O

OptimizationCycle (class in pyorca.orca_output.geometry_optimization.optimization_cycle) optimize_endpoints (pyorca.orca_output.nudged_elastic_bands.settings.NebSettings attribute) OrcaCommandResult (class in pyorca.orca_interface.orca_interface)

OrcaOutput (class in pyorca) OrcaProperty (class in pyorca.orca_output.orca_property.orca_property) output_file (pyorca.orca_interface.orca_interface.OrcaCommandResult attribute)

P

parse() (pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization method) (pyorca.orca_output.geometry_optimization.optimization_cycle.OptimizationCycle method) (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands method) (pyorca.orca_output.nudged_elastic_bands.settings.NebSettings method) (pyorca.orca_output.orca_property.nmr.Nmr method) (pyorca.orca_output.orca_property.normal_modes.NormalModes method) (pyorca.orca_output.orca_property.thermochemistry.Thermochemistry method) (pyorca.orca_output.relaxed_scan.relaxed_scan.RelaxedScan method) (pyorca.orca_output.single_point.electronic_spectrum.ElectronicSpectrum method) (pyorca.orca_output.single_point.population_analysis.PopulationAnalysis method) (pyorca.orca_output.single_point.single_point.SinglePointCalculation method) (pyorca.OrcaOutput method)

parse_file() (pyorca.OrcaOutput method) population_analysis (pyorca.orca_output.geometry_optimization.optimization_cycle.OptimizationCycle attribute) (pyorca.orca_output.single_point.single_point.SinglePointCalculation attribute) PopulationAnalysis (class in pyorca.orca_output.single_point.population_analysis) product_optimization (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands attribute)

R

reactant_optimization (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands attribute) read_xyz() (in module pyorca.geometry) RelaxedScan (class in pyorca.orca_output.relaxed_scan.relaxed_scan) rotational_constants (pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization attribute) (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands attribute) (pyorca.orca_output.orca_property.orca_property.OrcaProperty attribute) (pyorca.orca_output.single_point.single_point.SinglePointCalculation attribute)

run_orca() (in module pyorca) runtime_dir (pyorca.orca_interface.orca_interface.OrcaCommandResult attribute)

S

settings (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands attribute) shift (pyorca.orca_output.orca_property.nmr.NmrShift attribute) shifts (pyorca.orca_output.orca_property.nmr.Nmr attribute) single_point_energy (pyorca.orca_output.orca_property.thermochemistry.Thermochemistry attribute)

SinglePointCalculation (class in pyorca.orca_output.single_point.single_point) status_code (pyorca.orca_interface.orca_interface.OrcaCommandResult attribute) status_message (pyorca.orca_interface.orca_interface.OrcaCommandResult attribute) steps (pyorca.orca_output.relaxed_scan.relaxed_scan.RelaxedScan attribute)

T

temperature (pyorca.orca_output.orca_property.thermochemistry.Thermochemistry attribute) terminated_normally (pyorca.OrcaOutput attribute) Thermochemistry (class in pyorca.orca_output.orca_property.thermochemistry) thermochemistry (pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization attribute) (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands attribute) (pyorca.orca_output.orca_property.orca_property.OrcaProperty attribute) (pyorca.orca_output.single_point.single_point.SinglePointCalculation attribute)

ts_optimization (pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands attribute)

W

wavelengths (pyorca.orca_output.single_point.electronic_spectrum.ElectronicSpectrum attribute)

write_xyz() (in module pyorca.geometry)

Z

zpe (pyorca.orca_output.orca_property.thermochemistry.Thermochemistry attribute)