Visualizing Unoccupied Orbitals

Just Got Here

2:04:28 PM PST - Mon, Dec 12th 2011
Hello, I am curious if there is a way to create *.cube files of unoccupied orbitals. The dplot task only seems to be able to create meaningful visualizations for the occupied orbitals. My dplot section for the LUMO of Ag20 currently looks like this: dplot gaussian title ag20CubeFile LIMITXYZ -5.0 5.0 100 -5.0 5.0 100 -5.0 5.0 100 spin total vectors Ag20_excited_poles.movecs orbitals; 1; 111 output 111dplot.cube end Any suggestions will be greatly appreciated. Thank you, Lindsey

Forum Vet

3:54:34 PM PST - Thu, Dec 22nd 2011
Hi Lindsey, What do you mean by meaningful. Does it not generate a cube file, is the orbital not what you expect it to be? Have you tried the HOMO orbital to see if that makes sense? Bert Quote:Lmadison Dec 12th 9:04 pm Hello, I am curious if there is a way to create *.cube files of unoccupied orbitals. The dplot task only seems to be able to create meaningful visualizations for the occupied orbitals. My dplot section for the LUMO of Ag20 currently looks like this: dplot gaussian title ag20CubeFile LIMITXYZ -5.0 5.0 100 -5.0 5.0 100 -5.0 5.0 100 spin total vectors Ag20_excited_poles.movecs orbitals; 1; 111 output 111dplot.cube end Any suggestions will be greatly appreciated. Thank you, Lindsey