Dear Bob,
Thank you very very much! That is exactly what I wanted, and indeed the
benzene example is great!
But unfortunately I had two problems, for which I have posted examples at
my webpage at http://romeo.if.usp.br/~leommj (I'm new here at the mailing
list, and don't know if I could send attachments instead).
1) For long molecules, the squared orbitals are cut in the middle of the
molecule. As this happens with different orbital combinations, and the
(non-squared) MOs extend through all the molecule, I think this should be a
bug. An example for this bug is on the file OC8H10.molden at the website
above.
2) I can't plot the orbital of thiophene (squared or not). Does Jmol have a
problem with d orbitals (I hope not, as I intended to use molecules with
other third row elemets)? Or is it just a compatibility problem with my
.molden files? This file is named SC4H4.molden at the same webpage.
PS: I already had one such compatibility problem between my files and Jmol;
I had to manually add a space between "[Atoms]" and "(Angs)" on the second
line of the file for Jmol be able to read them.
Many, many thanks for your help!
Leonardo Jorge
PhD Student at USP - Brazil
Nanomol group
http://nanomol.if.usp.br
------------------------------------------------------------------------------
At Thu, 22 Nov 2012 10:40:14, Robert Hanson wrote:
Leonardo,
___JmolVersion="13.1.9_dev"
new feature: MO [0.5 21 0.5 20] SQUARED
-- squares MO psi functions as it combines them.
see http://chemapps.stolaf.edu/jmol/Jmol-13.zip
Let me know if that is what you were talking about. I think it is.
VERY interesting result with
load c6h6.smol
mo [0.5 20 0.5 21] squared
This is the degenerate pair of HOMO orbitals. The result is a symmetric
electron density equivalent at each carbon.
Bob
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