Re: [Jmol-developers] Gaussian intermediate steps

[<rka...@ri...>]

Interesting question.

One could argue that they are not important, but they do give a sense=20
of how well the calculation converges to the optimized geometry. My=20
idea was that since the information is in the output, the user should=20
be able to visualize it and it should not be skipped a priori. As I=20
mentioned earlier, that could go against the general idea of what Jmol=20=

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=20=

lot of models coming in from a single file so a way to pick which model=20=

one wants to see would need to be found, which makes the issue of=20
reading more models than strictly needed (in that particular case) be=20
less of a problem from the user's perspective.

Ren=E9

PS I am still working on the NWChem output file description. That's=20
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]=20=

>> 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=20
>> 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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