Mulliken Charge Characteristics of Titanocene Dicarboranyl: Specifics of the Use of Polarization and Diffuse Wave Functions

A systematic analysis of the orbital populations of a structurally complex organometallic complex has been carried out in the Mulliken approximation using more than a hundred popular computing methods with basis sets extended with polarization and diffuse wave functions that are traditionally used to describe electronically-excited states and coordinative interactions. A conclusion is drawn on the limitations of the classical Mulliken approach.