Plotting Orbitals And Densities

The HUMMR program is able to plot its own orbitals from previous calculations. One only has to invoke CalcType Plot and provide a list of orbitals together with the range and number of points of the plotting grid in the Plot block. Importantly, the program needs to be provided with the basis set that the orbital coefficients refer to. After successful completion of the job, HUMMR produces a .xyz file that contains the molecular geometry and a .cube file for each orbital that can be read in by the majority of visualization programs, e.g. chimera.

General
  Basis def2-svp
  CalcType Plot
  OrbGuessName test.C0.tmp
end

Plot
  Orbs 5 6 7
  GridPoints 40 40 40
end

Geom
  O 0.00000000000000  0.06256130783283  0.06256130783281
  H 0.00000000000000  0.99929474936697 -0.06185605719980
  H 0.00000000000000 -0.06185605719980  0.99929474936699
end

Alternatively, one may already plot the orbitals after an MCSCF type of calculation. One only has to provide a list of orbitals in the Plot block.

General
  CalcType CASSCF
  Basis def2-svp
  Mult 1
  Charge 0
  OrbGuessName input.C0
End


CASSCF
  ActOrb 4
  ActEl 4
End


Plot
  Orbs 5 6
  GridPoints 50 50 50
End

Geom
O     0.123824    -1.381065     0.000000
H    -0.762406    -1.761840     0.000000
H    -0.018475    -0.426998     0.000000
End

Analogously, electron densities and spin densities can be plotted by setting the corresponding keywords to true. Note, that if set to true (spin-) densities for all MCSCF roots and all transition densities are plotted.

General
  CalcType CASSCF
  Mult 2
  Charge 0
  Basis def2-svp
  OrbGuessName input.C0
End

CASSCF
   ActEl 3
   ActOrb 4
   DoNEVPT2 true
End

Plot
  Orbs 6 7 8 9
  PlotSpinDensity TRUE
  PlotDensity true
End

Geom
N 0 0 0
O 0 0 1.1
End