:orphan: Plotting orbital densities ========================== In this tutorial we will plot the HOMO density of the water molecule. We will do this in two steps: first we will run the SCF and save the DFCOEF file, then we will restart from this and calculate the orbital density on a grid of points and write this into a cube file which can be opened by your favorite molecular visualization program (the author of this tutorial likes Avogadro). Getting the wave function ------------------------- Let us use the following molecule input (h2o.mol): .. literalinclude:: h2o.mol Together with a simple job input (scf.inp): .. literalinclude:: scf.inp We can get the wave function with the following run script: .. literalinclude:: scf.run After running the script you should see the file DFCOEF in your submit directory. Plotting the orbital density ---------------------------- Water has 5 orbitals and we will plot the HOMO, orbital nr. 5 (density.inp): .. literalinclude:: density.inp The orbital occupation is controlled by the following keyword:: .OCCUPATION 1 1 5 1.0 This means that we have one occupation set (first "1"), this occupation set is for Fermion irrep 1 (second "1"), the range is orbital 5 ("5") and it is fully occupied. To get the total density we could remove this keyword or alternatively:: .OCCUPATION 1 1 1-5 1.0 We will use the following run script to generate the cube file: .. literalinclude:: density.run Finally you can open plot.3d.cube with your favorite program.