rgmol.rectilinear_grid_reconstruction.reconstruct_AO

rectilinear_grid_reconstruction.reconstruct_AO(mol, grid_points=(80, 80, 80), detla=5)

Calculate all atomic orbitals for a molecule on the representation grid If no representation grids were associated with the molecule, it will automatically create it

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, AO_calculated