Open susilehtola opened 11 months ago
Hirshfeld partitioning could be easily implemented in IntegratorXX. Here, the weight function is defined by the ratio of electron densities
$$ w_A({\bf r}) = \frac {n_A({\bf r})} {\sum_B n_B({\bf r})} $$
Hirshfeld partitioning could be easily implemented in IntegratorXX. Here, the weight function is defined by the ratio of electron densities
$$ w_A({\bf r}) = \frac {n_A({\bf r})} {\sum_B n_B({\bf r})} $$