Miguel,
As an example for the large number of AtomSets created with a multiple optimzation/frequency analysis computation, I decided to do the equivalent of the H2O_3 example in NWChem in Gaussian 03 (so the properties and all that will be read too). I added that to the repository. If you read H2O_3.log in the Gaussian samples, you'll get 70 'model's...
To me this is unwieldy without any structure/hierarchy.
You could argue that one should not do such types of calculations, but the thing is that one can, so we should have a way to easily maneuver those situations.
Also this particular example is a bit contrived, but what is not is the type of calculation where one does a geometry optimization scan, i.e., systematically varies a structural parameter like a bond length of angle and for each of the values of that parameter optimize the structure (keeping that one parameter fixed). So if you do a scan with 10 steps, you could have 5 optimizations per scanstep ending up with (5+1)x2 atomSets for each step (+1 because of the 'stationary point found' report of the same last structure, and x2 if one uses symmetry) for a total of 12x10 = 120 atomSets... (and I am not even talking about frequencies...)
From a visualization standpoint it would be nice if one could animate the optimization sets for a particular orientation and a particular value of the scanned parameter, but also animate a particular orientation of the optimized results for each scan step.
Ren�
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