rgmol.rectilinear_grid_reconstruction.reconstruct_chosen_MO

rectilinear_grid_reconstruction.reconstruct_chosen_MO(mol, grid_points=(80, 80, 80), delta=5)

Calculate a chosen molecular orbitals for a molecule on the representation grid If no representation grids were associated with the molecule, it will automatically create it If the AO were not calculated on this grid, it will also calculate them

Parameters:

• mol (molecule) – the molecule

• grid_points (list of 3, optional) – the number of points on the representation grid

• delta (float, optional) – the length added on all directions to the box containing all atomic centers

Returns:

coords, MO_calculated