molecule.plot_AO#

molecule.plot_AO(grid_points=(80, 80, 80), delta=5, opacity=0.8, factor=1, with_radius=True, opacity_radius=1, factor_radius=.3, cutoff=.2, screenshot_button=True, window_size_screenshot=(1000, 1000))#

Plot the Atomic Orbitals of a molecule. Because no calculations are done, the Atomic Orbitals will be calculated on the representative grid. The representative grid is a cubic grid around the molecule. The delta defines the length to be added to the extremities of the position of the atoms. The order of the Atomic Orbitals is defined in the molden file

Parameters:

  • grid_points (list of 3, optional) – The number of points for the representative grid in each dimension. By default (80,80,80)

  • delta (float, optional) – The length added in all directions for the construction of the representative grid. By default 5

  • opacity (float, optional) – The opacity of the plot. By default .5

  • factor (float, optional) – The factor by which the plotted_property will be multiplied. By default 1

  • with_radius (bool, optional) – Chose to show the radius and the bonds between the atoms or not. By default True

  • opacity_radius (float, optional) – The opacity of the radius plot. By default .8

  • factor_radius (float, optional) – The factor by which the radius will be multiplied. By default .3

  • cutoff (float, optional) – The initial cutoff of the isodensity plot. By default .2

  • screenshot_button (bool, optional) – Adds a screenshot button. True by default

  • window_size_screenshot (tuple, optional) – The size of the screenshots. By default (1000,1000)

Returns:

None – The plotter should display when using this function