real time parsing of ORCA optimization

[jwk]

ORCA 5 updates the output.log file as it carries out a geometry optimization. Therefore, it would be helpful if WebMO would parse those file changes and display them on the Results page (just like it does with Gaussian).

[schmidt]

Excellent suggestion. I've made a note of this new capability on our bug/todo list so we can take advantage in a future update.

[tpatko]

Is there a way to visualize the coordinates for each step of a geometry optimization? I know that the final converged coordinates for a geometry optimization are displayed and can be used as the basis to start a new job. I am in particular thinking about being able to view each step in the geometry optimization in the cases where ultimately a stationary point is not found. Seeing the progression of the geometry optimization could be rather helpful from a chemical intuition standpoint in order to fix the starting geometry perhaps starting from a different conformer or run through a different lower level method before submitting again. Even in the case that a stationary point is found being able to visualize the steps would also still be helpful especially if tried at different levels of theory or from different programs.

I have used Chemcraft in the past to do this but it would be terrific if this feature was also available from WebMO. Chemcaft is primarily a Windows software with its own licensing. I would like to be able to visualize the geometry optimization stages on the same Linux platform where the computations are run.

Thank you for your consider of this feature request. If this feature is already present and I just could not see how to access it please advise in that situation as well.

Cheers,

Thomas

[polik]

This capability depends on the information in the program's output file. If the program outputs the geometry of each optimization step, WebMO should parse that. ORCA does this, and the following should work:

The structure of each optimization step is available visually in the Results page under Geometry Sequence Energies. In that section, click the View icon, and you can see each step in the an Energy vs Optimization Step plot. This is an interactive window, so click on any point to see that particular geometry (which is what you want). At this point you can either:
* File: Export Molecule - get the xyz geometry, or other format
* New Job Using This Geometry - pull that specific geometry into the WebMO editor for future calculations (which is probably what you want)

[tpatko]

Thank you for the detailed instructions. I will follow those steps and let you know if I have any further questions.

Cheers,

Thomas

[jwk]

To be clear, since v 17 or so WebMO has included an interactive Geometry Sequence display that functions as described above. For Gaussian, MOPAC and xTB, the progress of optimizations is updated in real time. For a large systems or long optimization times this is extremely useful. But in the case of ORCA one has no idea how the optimization is progressing in real time until it completes with success or failure. Hopefully, real time updates of ORCA will appear in a future version of WebMO.