algorithm showed in the article called; A fast and robust algorithm for Bader decomposition of charge density"

[choconostle71]

I am studying about the algorithm showed in the article called; A fast and robust algorithm for Bader decomposition
of charge density"

i am learning how programing this algorithm but i have a doubt because i use the wave fuction of Hydrogen molecule
and my algorithm recognize all the points of my grid and assigns this points to one basis of the hydrogen 1 or hydrogen 2 but
with the points of the interatomic surface, all of them are assigned to the basis of hydrogen 1,

and when i tried to compute the integral of electronic density in the basis of hydrogen 1 i get 1.07 and the hydrogen 2 i get 0.92

so i want to see if there is someone who can help me to resolve this problem :S

[graeme]

If you increase your grid density, you should see linear convergence in the Bader charges. If you use the -b weight method of Trinkle you should see quadratic convergence.