Spin density plot

The following calculation makes a gnuplot mesh of the spin density for H2O+. The centre of the plot is defined to be the position of the O atom, and the x axis is defined to be along the OH bond, where H is the first H atom in the list. The y axis is defined to be the perpendicular component of the vector from O to the second H atom. There are 101 points in the mesh, and it will be a square of 10 au by 10 au.

{
   name=     h2o
   
   charge=   +1
   
   multiplicity= 3
   
   atoms= {
      O  0.000000     .000000     .000000  
      H  1.107       1.436        .0       
      H  1.107      -1.436        .0       

      O  0.000000     .000000    2.000000  
      H  1.107       1.436       2.0       
      H  1.107      -1.436       2.0       
   }

   basis_set_directory= ./basis_sets   ! This is the TONTO default
                                     ! Always specify *before* basis_set_kind=
   basis_set_kind= dzp
   

   scfdata= {

      kind=          uhf

   }


   scf


   plotgrid= {

      kind = spin_density

      centre_atom= 1

      x_axis_atoms= 1 2
      y_axis_atoms= 1 2

      x_points = 201

      x_width = 10.0
      y_width = 10.0

   }
   

   plot

}