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Visualising atomic orbitals in a unit cell (software for making figures?)

  1. Sep 22, 2011 #1
    So I usually use VESTA to make my figures, and though the new version is able to do many mad things with calculated electron density isostructures and whatnot, I can't seem to just be able to throw in some clover-leaf d or p orbitals like what was done in the image below (from this paper on tetragonal VO2). Does anyone know what software he uses? I really just want to be able to reproduce something very similar.

    Failing that, even if I could just produce some nice pictures of the orbital lobes on an xyz axis, I don't even need to be able to have the crystal structure around it. I can't find anything that seems to cater for this... even AVOGADRO doesn't look like it could do it easily.

    Larger image

    Any ideas :/ trawling through google has been thusfar fruitless
  2. jcsd
  3. Sep 23, 2011 #2


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    Interesting, dont know how it was done. I would guess rather then 3d software being used, perhaps a good 2d software is used and an ellipse is "morphed/turned/stretched" into some type of shape, then layered to look 3d. Do you know any good place to get .pdb or .cif type files of the coordinates for these type of structures?
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