My real plan at one point in time is to have Jmol show some fake hybrid orbitals for single atoms. (This is why I wrote earlier about the cube file and jvxl file problems/bugs I found).
Now I decided that I should be able to do this by modifying coefficients in a Spartan.spartan file and pretend that Spartan calculated the hybrids (this is how I did it earlier: modify coefficients, calculate surfaces and do screen captures). Then I would like to use the mo xx command to have Jmol show the hybrid orbitals.
To my surprise, I don't see any orbital when I do that for a single atom structure. If I calculate H2O, it works, but not a single atom.
Jmol knows that there are 9 orbitals in the file (since if I ask for mo 12, it tells me an index from 1 to 9 is required). I tried it with C and that worked (for mo's 1-4 of course), but not Fe.
Any idea why?
Just in case, I'll attach the Fe.spartan file.
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