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
} |