WebMO Support Forum

Try MOPAC 22.0.06! Jimmy Stewart made some changes (requested by us) to simplify and improve coordinate scanning in MOPAC. Those changes are up and running on the demo server (MOAPC 22.0.5), so I believe they should also be in the 22.0.6 release as well.

This is almost certainly a JavaScript cache issue. Do a hard reload (Ctrl reload) in Chrome. Hopefully that does this trick.

A fix for this issue was put in place in WebMO 22. Next time you upgrade, it should get resolved. (It involves parsing the "Day" field from SLURM!)

This is an interesting idea, but not possible as of right now. The philosophy has been one property at a time, for simplicity. As we move toward a Python-based implementation for analysis, it may be possible to generate such images in the near future.

We will work on updating WebMO for recent TeraChem changes.

The easiest way to do this is with an "Molecular Orbital" calculation, which ensures that all of the necessary output is generated. In this sense, GAMESS is an outlier since it ALWAYS (by default) outputs all that is needed anyway; once it is there, WebMO simply parses it. As a general rule, WebMO d...

This depends on the code/engine in question. Some code allow a unit to be appended, and others not. But you raise an interesting point, in that we can employ a "hint" to this effect in the HTML that displays on mouseover. I will consider this!

If you want to change it in situ, it is a one line change in processcontrol_pbs.cgi, around line ~140. You can easily see where a value is erroneous hard coded for testing! (Note that you may need to wait until the WebMO queue empties for the daemon to restart and the change to "stick".)

Yikes! I just realized that 22.0.009e (enterprise only!) has some left over debugging code that was used to address the earlier issue! I will resolve this later today in a point release (010e) for enterprise only.

I can't import the snippet above, but it looks like SO2. When I export SO2 from WebMO as a MOL and then import, I get no charges, as expected. Can you elaborate?