Mulliken population analysis



Mulliken charges arise from the Mulliken population analysis and provide a means of estimating basis functions in the molecular orbital are Cμi for the μ'th basis function in the i'th molecular orbital, the density matrix terms are:

\mathbf {D_{\mu\nu}} = \mathbf{2}\sum_{i} \mathbf {C_{\mu i}} \mathbf {C_{\nu i}^*}