WebMO Support Forum

You can already do this! Simply view the electron density, then chose File:Export:Cube Format. It will export the density as a cube file.

You might try opening up the file "housekeeping.cgi" and commenting out all the lines in the subroutine 'delete_scratch_files' (just add a '#' to the beginning of the corresponding lines). My only crazy hypothesis is that the scratch files for a running job are being deleted erroneously under some p...

I will likely need more information. The tail end of that input fail (aside for the "I/O error" itself) is very generic in terms of a failure message. This happens essentially anytime ORCA encounters an error, even an input error. Have you tried re-running the IDENTICAL input file again as an isolat...

Make sure that the the variable 'sge_qmaster' is set/defined to the appropriate port in /etc/services. This is often set by environmental variable during login (you can check via 'printenv'), but WebMO cannot see that information! As such, it needs to get set in /etc/services.

For Windows, WebMO simply assumes that this script exists int the GAMESS directory, as it does by default. No need to specify it explictly.

Those files do NOT need to be copied. Leave them in place int the GAMESS directory. WebMO simply uses this contents of this directory and (in WINDOWS) uses rungms.bat to run GAMESS. If it works on the command line, it should work within WebMO. (Note that this is a different approach than taken on Li...

I'll look into both of these, both of which sound like quick bugfixes. They will be in the next minor/bugfix release.

The "mpivars.sh" (or whatever you choose to enter here!) is a script that will be "sourced" prior to have WebMO run ORCA. In particular, this script needs to setup the environment (e.g. LD_LIBRARY_PATH, etc.) to provide access to the MPI libraries you use on your system (and more specially, those fo...

This was due to a strange (and subtle) inconsistency in the formatting of the Gaussian output. It will be resolved in the next minor release. Thank you for pointing it out!

This is interesting! I was not aware that jobs could be "chained" in MOPAC like this. Be aware that, according to the docs, one would need to repeat other keywords (such as PM7) in both calculations.

I will look to see if we can add this job to the next minor release.