Hi everybody,
thanks for your interest.
The program is really not functioning ideally and needs a lot of
explanations, that's why I don't post it for the whole community.
I've tested it with the simple particular case and found that it gives
the same qualitative results as Mulliken (I needed it for analysis of
XPS shifts), so I never pursued it to the final working stage.
I'm trying to set up my blog and make it available there soon, with
detailed explanations.
Marcos, the idea is to get peaks of charge on all atoms to make the
Bader program see the atom.
If you manage to add for example a Gaussian charge of 1 on H with the
radius which is small enough to stay in the basin of that H, the program
would see the atom but would count an extra 1 electron on that H.
All you need to do next, is to subtract that 1 from the result
calculated by the Bader program.
