Cannot find IQmol support

Questions
#1

I’ve tried to find out how to get IQmol support with no success. Peter Gill is no longer where the IQmol website leads one to believe.

Where do I find support for IQmol? I am trying to load a 2GB fchk file (from Q-Chem 6.0.2) into IQmol 3.1.2 on Windows 10 Pro.

I select the fchk file from the File – Open menu but the file never loads.

Thanks for any direction or assistance you can provide.

#2

You can email Q-Chem support and they will provide assistance.

#3

I suspect this is the parser taking its time processing the 2GB of data. Can you see any threads taking up a lot of CPU?

Also, how many atoms are there in your system? IQmol relies on OpenBabel to identify rings and bond types in the system, but currently this step does not scale well with system size and so if you have a large number of atoms in your system it can take a long time.

If you post the contents of the iqmol.log file produced after trying to load the file, I might be able to see if there is any other problem.

#4

I’ve had some 0.5-1.0 Gb files with NTOs from a large TDDFT calculation, it’s been a while but I recall that those take something like 10-20 min to load in IQmol, at first I thought it wasn’t working until I went for a coffee.

#5

Thanks. The “start the open and then get a beer at the local bar” approach worked.