PLOTTING MOLECULAR ORBITALS WITH MOLDEN 1

In order to plot molecular orbitals using MOLDEN the following keywords must be present in an input for
GAUSSIAN program:

iop(6/7=3) gfinput gfprint

After opening an output file from calculations using GAUSSIAN program, click DENSITY MODE button:

Please start with centering the molecule. To that end click PLOTPLANE button, type align and wait until you
see "Space is done" message (it may take few seconds):
PLOTTING MOLECULAR ORBITALS WITH MOLDEN 2

Subsequently, click SPACE button to switch to spatial representation of orbitals, i.e. surfaces corresponding to
constant values of electron density will be plotted. You need to provide the latter value in dialog box. In the
example below a reasonable value of density contour is given. You may always try this values as your initial
choice. Please use the very same value of density contour if you plot more than one orbital. Otherwise, the
plots may be a basis for misinterpretations.

By default the HOMO (Highest Occupied Molecular Orbital) is plotted. If you want to plot different orbital
click ORBITAL button. You will see a menu with list of molecular orbitals (occupied and virtual ones). You
can distinguish them based on OCCUPATION (0 or 2 for closed shell molecules at RHF level). MOs are ordered
according to their eigenvalues (most negative eigenvalues (energies) come first). Example below shows HOMO
(red) and LUMO (green).
PLOTTING MOLECULAR ORBITALS WITH MOLDEN 3

For reports the screenshots will be acceptable. However, you may want to save graphics in PostScript format
(this is vector graphic file format) than can be used to generate arbitrary resolution bitmap files:

You will be asked for providing file name. Please use the file name with extension given below as it will be
recognized by most programes for graphics manipulation:
PLOTTING MOLECULAR ORBITALS WITH MOLDEN 4

The quality of plots depends on the number of points used for spatial representation. The dafult value is 60
along each cartesian direction. If you are not satisfied with the quality of graphics (densities look ragged in
some areas) you may want to increase the number of points used for spatial representation. Click PLOTPLANE
and type:

nptsx=120
nptsy=120
nptsz=120

After each above command, press <enter> and wait until you see "Space is done" message. It may take up
to 1 minute to get an orbital plotted.