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• W2777029254 abstract "How many electrons are excited in an electronic transition? In this Letter, we introduce the excitation number η to answer this question when the initial and final states are each modeled by a single-determinant wave function. We show that calculated η values lie close to positive integers, leading to unambiguous assignments of the number of excited electrons. This contrasts with previous definitions of excitation quantities which can lead to mis-assignments. We consider several examples where η provides improved excited-state characterizations." @default.
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• W2777029254 date "2017-12-28" @default.
• W2777029254 modified "2023-10-17" @default.
• W2777029254 title "Excitation Number: Characterizing Multiply Excited States" @default.
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• W2777029254 doi "https://doi.org/10.1021/acs.jctc.7b00963" @default.
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