A METHOD FOR CALCULATIONS OF THE ELECTRONIC-SPECTRA OF TRANSITION-METAL COMPOUNDS

A new method for the calculations of the electronic structure and spec tra of transition metal compounds is based on the CI approach with res trictions imposed on the occupancies of the groups of molecular orbita ls. Proper selection of the active space composition allows account of correlation and orbital relaxation effects with the use of a CI matri x of moderate size. A new parametrization scheme for the atomic INDO p arameters for transition elements is proposed. Solvent effects are tre ated in the framework of a simple parametric scheme. (C) 1998 Elsevier Science B.V. All rights reserved.