I just saw I am a beginner in Density Functional Theory. What are some resources that could help me to learn the basics? and it reminded me that few years ago I'd asked How can I calculate the charge distribution of a water molecule? in Chemistry SE.
There is some excellent advice there, but at the time I'd realized I couldn't just install a python package and type "Calculate H2O" so I shelved it at the time. Now there is Materials Modeling SE!
In addition to reading the material recommended in answers to the resources question linked above, I'd like to run an example and getting the electron density of a water molecule still captures my interest.
What would be a simple approach be, and by simple I mean a python package that can be used with an Anaconda Python 3 installation and run without a large number of additional dependencies that might be complicated to install?
The process should be instructive but the results do not have to be particularly accurate; I've chosen the water molecule to get my feet wet and get a better feeling for how these calculates are actually done procedurally.
If there is an OS aspect to this I'd prefer to do this on MacOS but I have access to Windows machines. I know that these can be computationally intensive once one gets going and so I may need to find more hardware resources later on.