31 January 2017

633. Multiwfn on debian, with gaussian

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

$ 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.

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