Wave function ... (Alt+V)
The dialogue box shown in Figure 1 is presented.
This topic is currently only available with TURBOMOLE and GAUSSIAN outputs, and even then only if MO coefficients and basis functions
could be read in and if the calculation was closed shell. If TURBOMOLE
output is used and the point group of the molecule in $symmetry
is
not C, TURBOMOLE's moloch programme must be available (vide supra,
p.
) and only basis functions, occupied MO's, and electron densities
can be drawn in this case. Since TURBOMOLE can handle up to g functions
and GAUSSIAN can handle up to f functions the same limitations apply
to VIEWMOL.
If any wave function related drawing is displayed and the grid granularity
is changed the drawing disappears and the recalculation has to be explicitly
demanded by selecting this menu item again, since large molecules require
significant time for the recalculation.
Figure 1: The dialogue box for setting options for
wave function related topics.
At the top of this dialogue box are five buttons which can be used to select
the property which shall be shown.
- All off
This topic disables the drawing of any wave function related topic. This is
the default. - Basis function
This topic allows drawing of basis functions. After selecting it and closing
the wave function dialogue VIEWMOL prompts for an atom in its main
window. Clicking on an atom with the left mouse button will present a dialog
box with all basis functions centered on this atom. After selecting one
of this basis functions and pressing the OK button the corresponding
basis function will be drawn. - Basis function in MO
This topic allows drawing of basis functions multiplied by the corresponding
coefficient in a molecular orbital. This topic works similiar to the previous
one, except that the menu will show the MO coefficients in front of all basis
functions. This topic is only selectable if a molecular orbital has been
selected in the MO energy diagram window. - Molecular orbital
This topic allows the drawing of a molecular orbital. It is only selectable
if a molecular orbital has been selected in the MO energy diagram window. - Electron density
This topic allows the drawing of the total electron density.
Next to these buttons there is a slider which can be used to select
the value of the isosurface used to draw the property selected. Following
this slider another three buttons allow the selection of the interpolation
method used in drawing the property.
- None
No interpolation is done. The resulting drawing normally has a lot of
edges. - Linear
A linear interpolation is done between grid points. This gives a much
smoother surface. - Logarithmic
A logarithmic interpolation is done between grid points. This improves
the quality of drawing further.
The default is linear, but this can be overwritten in the resource
file (vide infra, p.
). At the bottom of the dialogue box there
is another slider with can be used to set the granularity of the grid. As
higher the number selected here as finer the grid and as smoother the
resulting surface, but the calculation time goes with the third power of
this number. Default is 10, but this can be overwritten in the resource
file (vide infra, p.
).