Alternatives and limitations to the use of gross occupations as measures of charge transfer (and to methods for obtaining them) are illustrated by ab initio computations of Li+‐H2O, HCN‐CO, formamide‐glyoxal, TCNE‐Benzene: in particular, geometrical criteria for partitioning the total charge density are briefly presented. The charge on the orbital is represented by a Gaussian orbital, and the width of the Gaussian,, can be related to an onsite repulsion, U l, where l is the angular. Their physical significance is illustrated by reference to Mulliken's gross atomic populations, of which they are the molecular analogs: under well specified approximations the corresponding net atomic charges provide a uniquely defined set of point charges representing a molecule in an electric field. The selfconsistent correction use the change in the onsite Mulliken population of each orbital, relative to a reference system, to assign an orbital-dependent charge to each atom. The gross occupations of molecular orbitals in charge‐transfer complexes are defined in terms of a multiconfigurational scheme over nonorthogonal orbitals. Studies on Charge‐Transfer Theory Mulliken Population and Measure of Charge Transfer Studies on Charge‐Transfer Theory Mulliken Population and Measure of Charge Transfer
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