Interesting question.
One could argue that they are not important, but they do give a sense of how well the calculation converges to the optimized geometry. My idea was that since the information is in the output, the user should be able to visualize it and it should not be skipped a priori. As I mentioned earlier, that could go against the general idea of what Jmol should be doing. If that is the case, I can live with it.
The thing is that in the end I will still end up with possibly a whole lot of models coming in from a single file so a way to pick which model one wants to see would need to be found, which makes the issue of reading more models than strictly needed (in that particular case) be less of a problem from the user's perspective.
Ren�
PS I am still working on the NWChem output file description. That's going to be a long message, so it'll take me a while longer :-)
On Oct 18, 2004, at 11:06 AM, Miguel wrote:
Q: What are the other three intermediate ones for?The three intermediate ones are the results of 'steps' in the geometry
optimization, where based on forces on the atoms the nuclear
arrangement is modified in order to find the arrangement where the
energy is the lowest (and the forces are zero).
The force is proportional to energy gradients [dE/dx, dE/dy, dE/dz] for
each x,y,z of each atom if one looks at it as a cartesian space
optimization. My input actually requested to keep the internal z-matrix
as the space to take the derivatives, reducing the number of spatial
dimensions to optimize, which can have benefits.
If they are just intermediate steps, what are they good for?
Miguel
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