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
} |