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CASSCF/MRCI calculations using Effective Core Potential (ECP) basis sets for both Lu and I atoms, have been performed for the first 22 electronic states in the representation 2s+1 Λ (±) for the LuI molecule. This investigation included the corresponding 43 molecular states in the representation Ω (±) when taking the spin–orbit coupling (SOC) in consideration. Calculated potential...
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