Atomic Fukui Indices

Atomic Fukui indices, derived from Mulliken populations for the HOMO and LUMO orbitals, can be computed for both the electron density and the spin density. They are available for closed-shell and open-shell SCF (HF or DFT) wave functions. The indices are returned as atom properties in the Maestro output file. You can use these values to select atoms, or you can display them in labels, for example. For more information, see Output of Atomic Fukui Indices.

These indices are not the same as Fukui functions (see Fukui Functions), nor are they derived from the explicit calculation of Fukui functions. As these indices are averaged properties, they might not show trends that are observable in the Fukui functions themselves.