Not much to say. I wanted to do some Bader-type AIM analyses, and I don't have AIM2000/AIMPAC. Multiwfn can do this, and a lot more.
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
Edit your ~/.bashrc and add:
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:
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.
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.
This is dummy text. It is not meant to be read. Accordingly, it is difficult to figure out when to end it. But then, this is dummy text. It is not meant to be read. Period.
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