Local moments from a Hirshfeld partitioning of the electron density: comparison to DMA for N2, O2 and F2†

Abstract

The first six local atomic moments of the charge distribution of N2, O2 and F2 have been calculated using the method of Hirshfeld and the Distributed Multipole Analysis (DMA) method of Stone. While both methods, of necessity, reproduce the total multipole moments through order six, the Hirshfeld partitioning of the electronic density results in local moments that are significantly less basis set dependent.