Stockholder Charges

Stockholder charges are computed by a Hirshfeld partitioning of the electron density [259]. In this method, the atomic densities are evaluated on a grid, and are scaled at each point so that their sum is equal to the molecular density. The scaled densities are then integrated for each atom to produce an atomic charge. This method has less sensitivity to the basis set than Mulliken charges. The charges are returned as atom properties in the Maestro output file.