Setting up multiwfn
Download the precompiled Multiwfn binaries here: https://multiwfn.codeplex.com/
Extract the binary and the copy the directory to .e.g /opt
$ ls /opt/Multiwfn_3.3.9_bin_Linux/ examples Multiwfn settings.ini
Edit your ~/.bashrc and add:
export KMP_STACKSIZE=64000000 export Multiwfnpath=/opt/Multiwfn_3.3.9_bin_Linux
When I hit 0 to visualize something, the plot screen is empty. Check/uncheck a box in the window and the plot will show.
Generating wfx files in gaussian:
If you've already run a job that has generated a .chk file, then run a simple quick job like this:
%nprocshared=2 %mem=500Mb %chk=test.chk #P chkbasis geom=allcheck guess=(check,only) output=wfx pop=(none) test.wfx
To analyse the .wfx file using multiwfn, look at the examples in the manual: https://www.codeplex.com/Download?ProjectName=multiwfn&DownloadId=1607667
The strength of multiwfn is that it can do a LOT. That's also its weakness, in the sense that the menu options are a bit overwhelming. Following the examples in the manual is probably mandatory.