orca_step

• orca_step package
  • Submodules
  • orca_step.batch module
    • AnalysisError
    • analyze_task()
    • get_task()
  • orca_step.bsse module
    • BSSE
      • BSSE.analyze()
      • BSSE.description_text()
      • BSSE.run()
  • orca_step.bsse_parameters module
    • BSSEParameters
      • BSSEParameters.extrapolation
      • BSSEParameters.parameters
      • BSSEParameters.unused
  • orca_step.bsse_step module
    • BSSEStep
      • BSSEStep.create_node()
      • BSSEStep.create_tk_node()
      • BSSEStep.description()
      • BSSEStep.my_description
  • orca_step.energy module
    • Energy
      • Energy.analyze()
      • Energy.calculate_energy_of_formation()
      • Energy.cleanup()
      • Energy.description_text()
      • Energy.exact_exchange_keywords()
      • Energy.extra_input()
      • Energy.final_coordinates()
      • Energy.keyword_line()
      • Energy.method_blocks()
      • Energy.run()
      • Energy.sthresh_retry()
      • Energy.store_fingerprints()
      • Energy.wfx_mode()
    • MP2_DENSITY_CLASSES
    • WFX_DENSITY_FILE
    • used_mp2_natural_orbitals()
  • orca_step.energy_parameters module
    • EnergyParameters
      • EnergyParameters.applies()
      • EnergyParameters.choices()
      • EnergyParameters.extrapolation
      • EnergyParameters.implied()
      • EnergyParameters.not_applicable_reason()
      • EnergyParameters.parameters
      • EnergyParameters.problems()
      • EnergyParameters.renamed_methods
      • EnergyParameters.unused
  • orca_step.energy_parts module
    • SUM_TOLERANCE
    • energy_parts()
    • property_blocks()
  • orca_step.energy_step module
    • EnergyStep
      • EnergyStep.create_node()
      • EnergyStep.create_tk_node()
      • EnergyStep.description()
      • EnergyStep.my_description
  • orca_step.fingerprint module
    • basis_file_blocks()
    • cosx_is_moot()
    • orca_calculation_record()
    • orca_version()
    • settings_text()
  • orca_step.frequencies module
    • Frequencies
      • Frequencies.analyze()
      • Frequencies.description_text()
      • Frequencies.extra_input()
      • Frequencies.run()
  • orca_step.frequencies_parameters module
    • FrequenciesParameters
      • FrequenciesParameters.extrapolation
      • FrequenciesParameters.parameters
      • FrequenciesParameters.unused
  • orca_step.frequencies_step module
    • FrequenciesStep
      • FrequenciesStep.create_node()
      • FrequenciesStep.create_tk_node()
      • FrequenciesStep.description()
      • FrequenciesStep.my_description
  • orca_step.frozen_core module
    • NUCLEUS
    • ORCA_DEFAULT_CORE_ELECTRONS
    • REFERENCES
    • RELATIVISTIC
    • SCF_METHODS
    • check_electron_pairs()
    • check_frozen_core()
    • check_reference()
    • correlated_pairs()
    • correlation_electrons()
    • decontract_block()
    • frozen_core_electrons()
    • frozen_core_input()
    • is_correlated()
    • model_chemistry_capabilities()
    • one_electron_parts()
    • reference_input()
    • relativistic_input()
  • orca_step.installer module
    • Installer
      • Installer.exe_version()
  • orca_step.metadata module
  • orca_step.optimization module
    • Optimization
      • Optimization.analyze()
      • Optimization.description_text()
      • Optimization.final_coordinates()
      • Optimization.run()
  • orca_step.optimization_parameters module
    • OptimizationParameters
      • OptimizationParameters.extrapolation
      • OptimizationParameters.parameters
  • orca_step.optimization_step module
    • OptimizationStep
      • OptimizationStep.create_node()
      • OptimizationStep.create_tk_node()
      • OptimizationStep.description()
      • OptimizationStep.my_description
  • orca_step.orca module
    • ORCA
      • ORCA.description_text()
      • ORCA.run()
      • ORCA.set_id()
  • orca_step.orca_base module
    • ORCABase
      • ORCABase.create_parser()
      • ORCABase.geometry_block()
      • ORCABase.git_revision
      • ORCABase.is_runable
      • ORCABase.orca_job_task()
      • ORCABase.record_timing()
      • ORCABase.run_orca()
      • ORCABase.run_orca_compound()
      • ORCABase.run_orca_job()
      • ORCABase.version
    • double_hybrid_scf()
    • engrad_gradient()
    • estimated_basis_functions()
    • gradient_batching_problem()
    • method_class()
    • net_force_problem()
    • predicted_seconds()
    • task_kind()
    • tidy_keyword_line()
    • timing_descriptors()
  • orca_step.orca_step module
    • F12_MODEL_CHEMISTRIES
    • ORCAStep
      • ORCAStep.analyze_task()
      • ORCAStep.can_run_task()
      • ORCAStep.create_node()
      • ORCAStep.create_tk_node()
      • ORCAStep.description()
      • ORCAStep.expected_fingerprints()
      • ORCAStep.get_executor_config()
      • ORCAStep.get_mdi_engine_command()
      • ORCAStep.get_model_chemistry_options()
      • ORCAStep.get_task()
      • ORCAStep.my_description
      • ORCAStep.thermochemistry_reference()
    • dlpno_parent()
    • f12_variant()
    • full_orca_path()
    • mc_method_alias()
    • mc_method_unalias()
    • method_has_analytic_hessian()
    • orca_method_blocks()
    • orca_method_keyword()
    • split_dispersion()
    • tight_exchange_words()
  • orca_step.resolver module
    • resolve()
  • orca_step.tk_bsse module
    • TkBSSE
      • TkBSSE.create_dialog()
  • orca_step.tk_energy module
    • TkEnergy
      • TkEnergy.create_dialog()
      • TkEnergy.reset_dialog()
      • TkEnergy.reset_functionals()
      • TkEnergy.right_click()
  • orca_step.tk_frequencies module
    • TkFrequencies
      • TkFrequencies.reset_dialog()
  • orca_step.tk_optimization module
    • TkOptimization
      • TkOptimization.create_dialog()
      • TkOptimization.reset_dialog()
  • orca_step.tk_orca module
    • TkORCA
      • TkORCA.create_dialog()
      • TkORCA.right_click()
  • Module contents