Criteria of parameter selection for quantum chemical simulation of the electronic structure of rare-earth ions by the scattered wave cluster method

Electronic structure calculations of the Ce3+ ion in terms of a molecular c luster model in a quasirelativistic approximation are reported. The influen ce of the self-interaction correction and variations of muffin-tin paramete rs on the calculation results is discussed. A method is proposed for estima ting the 4f --> 5d transition energy in the cerium ion using the SCF-SW for malism.