The complete multi-ζ electric dipole moment matrix of π-(C6H6) Cr(CO)3 and tests of semi-empirical MO models

First, we evaluated the complete electric dipole moment matrixeZ using a multi- AO basis on Cr, C, and O centers fortheimportant, parent organometallic molecule -C₆H₆Cr(CO)₃. Second, we generated ground state LCAO-MO eigenvectors employing five commonly used semi-empirical procedures for molecules of this size which contain transition metals. Transformation of operator matrixeZ into the MO space of each of the five methods then leads us to conclude that the empirical input of Basch, Viste and Gray is most suitable. Finally, we compare the merits of several single- basis orbitals with the multi- metal orbitals./p]