Mulliken Population Analysis

Mulliken populations [109] can be computed for each atom, giving a representation of the molecule as a set of nuclear-centered point charges.1 Keyword mulken = 1 in the gen section. For open shell cases, Mulliken spin populations are also computed when Mulliken populations are requested. If you choose to calculate both Mulliken populations and multipole moments, the multipole moments are computed from the atomic Mulliken populations as well as from the wave function.

Mulliken populations can be computed for each basis function as well as for each atom,2 Keyword mulken = 2 in the gen section. or for each bond between neighboring atoms, as well as by atom and basis function,3 Keyword mulken = 3 in the gen section. by choosing the appropriate option in the Method section.