Miguel,
In the past (1999) I have used chime animations to visualize these intermediate steps. I don't know that I have any examples anymore. My Molecular Origami program reads Gaussian output files and allows you to visualize all the intermediate steps. No one has ever been very excited about that, as far as I know. But it was fun to set up, and I remember enjoying "watching" the optimization. Kind of interesting.
In principle they might be useful for seeing where a certain calculation is failing or having symmetry problems. Or they might give insight into how a calculation proceeds when teaching specifically about how calculations work.
Bob Hanson
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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Robert M. Hanson, [EMAIL PROTECTED], 507-646-3107 Professor of Chemistry, St. Olaf College 1520 St. Olaf Ave., Northfield, MN 55057 mailto:[EMAIL PROTECTED] http://www.stolaf.edu/people/hansonr
"Imagination is more important than knowledge." - Albert Einstein
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