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Direct PPP-type calculations of self-consistent (SC) density matrices for excited states are described and the corresponding “thawn” molecular orbitals (MO) are discussed. Special atten­tion is addressed to particular solutions arising in conjugated systems of a certain symmetry, and to their chemical implications. The U(2) and U(3) algebras are applied, respectively, to the 4- electron and 6-electron cases; a natural separation of excited states in different cases follows. A simple approach to the convergence problem for excited states is given. The complementarity relations, an alternative formulation of the pairing theorem valid for heteromolecules and non-alternant systems, allow some fruitful experimental applications. Together with the extended pairing relations shown here, they may help to rationalize general trends.

Some Features of Excited States Density Matrix Calculation and Their Pairing Relations in Conjugated Systems