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rgmol 0.1 documentation

  • Tutorials
  • rgmol API
  • Tutorials
  • rgmol API

Section Navigation

  • Classes of objects
    • rgmol.atom
    • rgmol.molecule
      • molecule.list_properties
      • molecule.list_property
    • rgmol.group_molecules
  • Extraction from ADF Outputs
    • rgmol.extract_adf.extract
    • rgmol.extract_adf.extract_pos
    • rgmol.extract_adf.extract_bonds
    • rgmol.extract_adf.extract_global_descriptors
    • rgmol.extract_adf.extract_condensed_kernel
    • rgmol.extract_adf.extract_fukui
  • Extract Excited States
    • extract_molden.extract
    • extract_molden.extract_properties
  • Extract Orca
    • extract_orca.extract
    • extract_orca.extract_properties
  • Extraction from Cube files
    • extract_cube.extract
    • extract_cube.extract_properties
  • Plotting Methods
    • molecule.plot_radius
    • molecule.plot_property
    • molecule.plot_isodensity
    • molecule.plot_multiple_isodensities
    • molecule.plot_AO
    • molecule.plot_MO
    • molecule.plot_product_MO
    • molecule.plot_transition_density
    • molecule.plot_diagonalized_condensed_kernel
    • molecule.plot_fukui_function
    • molecule.plot_diagonalized_kernel
    • molecule.plot_dipole_moment
    • molecule.plot_atomic_grid
    • molecule.plot_on_atomic_grid
    • group_molecules.plot_radius
    • group_molecules.plot_property
    • group_molecules.plot_isodensity
    • group_molecules.plot_AO
    • group_molecules.plot_MO
    • group_molecules.plot_transition_density
    • group_molecules.plot_diagonalized_condensed_kernel
  • Writing Methods
    • molecule.write_cube
  • Set Number of Processors
    • rgmol.set_nprocs
  • Molecular Calculations
    • molecule.calculate_AO
    • molecule.calculate_MO
    • molecule.calculate_MO_chosen
    • molecule.calculate_electron_density
    • molecule.calculate_transition_density
    • molecule.calculate_hardness
    • molecule.calculate_fukui_function
    • molecule.calculate_eigenmodes_linear_response_function
    • molecule.calculate_softness_kernel_eigenmodes
    • molecular_calculations.gaussian_s
    • molecular_calculations.gaussian_p
    • molecular_calculations.gaussian_d
    • molecular_calculations.gaussian_f
    • molecular_calculations.gaussian_g
  • rgmol API
  • Writing Methods

Writing Methods#

Cube Files#

molecule.write_cube

writes the cube file of a chosen 3D vector

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group_molecules.plot_diagonalized_condensed_kernel

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molecule.write_cube

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