ELF density plot

The following calculation makes a gnuplot mesh of the ELF density for H2O. The details are as for the spin density plot, except the plot plane is offset along the z axis by 1 au.

{
   name=     h2o
   
   charge=   0
   
   multiplicity= 1
   
   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 = elf

      centre_atom= 1
      x_axis_atoms= 1 2
      y_axis_atoms= 1 2
      x_points = 201
      x_width = 10.0
      y_width = 10.0

      z_axis_offset= 1

   }
   

   plot

}