Update 2: Here's the post: http://verahill.blogspot.com.au/2013/02/3xx-modifying-nwchem-611-to-work-with.html .The conclusion is that you MUST edit nwchem. Luckily, it's easy.
I've never liked Gabedit much (looks a bit dated, tries to do 'too much') -- until today. Suddenly I have a newfound respect for the developer(s) behind it. It actually doesn't try to do 'too much' -- it simply does A LOT, and actually does it in a pretty transparent way.
Long story short -- you can do things with gabedit which you can't do (easily) with ECCE, and as such it has become an important ally. Besides, it's always nice to have alternatives.
GabEdit is in the Debian repos.
Running your calculations
There are some restrictions"
1. NOTE: you must run your nwchem job with explicit basis sets (i.e. entered as text) -- to do that in ECCE tick the box as shown in the figure below. If you're running 'pure' nwchem, you (probably) have to cut and paste from the basis set directory -- see e.g. section 7.2 here. It's a minor convenience for gaining access to what GabEdit has to offer.
3. Also, you need to rename/copy your output file so that it ends with .out.
|gabedit won't read it otherwise|
It's fairly straightforward -- just point and click. One thing which you will want to play with are the iso-surface settings. The defaults are rarely good.
Anyway, I'll let the screenshots do the talking:
|Go straight to the Output viewer -- Geometry/Orbital/Density|
|Click on the M, or right-click anywhere in the window, and load your renamed nwchem output file.|
|Here's triplet oxygen. The alpha, beta orbitals are listed in the right window|
|You can do electron localisation|
|Look at spin density (the unpaired electrons are in the anti-bonding pi orbitals)|
|Contour plots are neat -- here showing spin density|
There's a lot to explore. GabEdit can obviously also prepare and submit jobs, but I'm happy with ECCE in this respect, and content with using GabEdit for post-processing.