Visualizing Unoccupied Orbitals

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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

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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


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