Open susilehtola opened 1 year ago
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.
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.