Figure 5
The variation of electron occupation number and double occupancy.
The electron occupation number nZ (a–c) and the local double occupancy weight dZ (d–f) as a function of the nucleus charge on the Z atom calculated with the CMR, HF, GGA and CI methods for the HZ dimer at three separations: near equilibrium (left), close to bond breaking (middle) and beyond (right). The dotted line in the lower panel shows the mean field double occupancy weight evaluated at the CI electron occupation of the Z atom.
