Abstract
A new method for the calculations of the electronic structure and spectra of transition metal compounds is based on the CI approach with restrictions imposed on the occupancies of the groups of molecular orbitals. Proper selection of the active space composition allows account of correlation and orbital relaxation effects with the use of a CI matrix of moderate size. A new parametrization scheme for the atomic INDO parameters for transition elements is proposed. Solvent effects are treated in the framework of a simple parametric scheme.
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