CrimpJiggler - 28-4-2014 at 11:32
I installed this program called GaussSum for linux, its pretty useful, extracts data from your Gaussian log files and plots them as a graph, it'll
plot the optimisation steps (which is a logarithmic curve if the optimisation went smoothly) as well as IR, Raman and UV spectra. It also plots "DOS
Spectra", I don't know what they are exactly, heres what it looks like:
its got something to do with molecular orbitals, but beyond that I haven't a clue and can't find any info on it. What are virtual orbitals? Its a big
molecule I was running calculations on, maybe these DOS spectra are usually simpler looking. What information are they supposed to tell you though? Do
they tell you what orbitals are occupied, and which ones aren't?
phlogiston - 28-4-2014 at 11:43
DOS = Density of States
The spectrum tells you how many states are available at different energies.
Virtual orbitals are orbitals that not occupied in the ground state.
CrimpJiggler - 28-4-2014 at 12:12
So states in this case means orbitals? If so, then. -20 eV is the energy required to pull electrons out of the inner orbitals, is that it? Cheers for
the answer, the spectrum makes a whole lot more sense to me now. With a simple molecule, there'll only be a few lines.