I would like to obtain the 3D charge density of a water molecule for plotting purposes (i.e. not necessarily super-accurate). I know this is a tough problem, but I'd like to give it a try. Since I'm currently using python, I've identified PyQuante and PySCF, and gather that I should learn how to run density functional theory (DFT) calculations. Before I do that, I'd like to find out if there is something else out there I should use instead. Multiple suggestions are welcome.
I've installed PyQuante, which according to it's README.txt may be more accessible to understanding.
For example, the color plots in this answer give a hint of what I'm talking about, though I'll ultimately plot the field strength contours and some electric field lines.
I'd like to obtain a large table of values (or expressions/expansions?), so I can create and work with surfaces and field line plots myself.
Additionally is it possible that there exist supplementary data in published articles. Where I might find that? Although this is about existing data, I actually do plan on putting in the time to have at least a minimal understanding of the calculation itself. If DFT is it, then I will be spending time studying that.