Franchini et al atomic partitioning

[susilehtola]

Franchini et al proposed an atomic partitioning in Journal of Computational Chemistry 2013, 34, 1819–1827

$$ p_i(\mathbf{r}) = \frac{\mathcal{P}_i(\mathbf{r})}{\sum_j\mathcal{P}_j(\mathbf{r})} $$

where the atomic partition function has a very simple form:

$$ \mathcal{P}_i(\mathbf{r}) = \eta_i \frac{\mathrm{exp}(-2r_i)}{r_i^3} $$

The same partitioning was also used in their paper on Coulomb fitting J. Chem. Theory Comput. 2014, 10, 1994.