group_molecules.plot_MO#

group_molecules.plot_MO(grid_points=(40, 40, 40), delta=3, opacity=0.5, factor=1, with_radius=True, opacity_radius=1, factor_radius=.3, cutoff=.2, screenshot_button=True, window_size_screenshot=(1000, 1000))#

Plot the Molecular Orbitals of each molecule The Molecular Orbitals will be calculated on the grid that will be defined by the number of grid points and around the molecule. The delta defines the length to be added to the extremities of the position of the atoms.

Parameters:

  • grid_points (list of 3, optional) – The number of points for the grid in each dimension. By default (40,40,40)

  • delta (float, optional) – The length added on all directions of the box containing all atomic centers. By default 3

  • 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