Excitation Number: Characterizing Multiply Excited States

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...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2018-01, Vol.14 (1), p.9-13
Main Authors: Barca, Giuseppe M. J, Gilbert, Andrew T. B, Gill, Peter M. W
Format: Article
Language:English
Subjects:
Electrons
Excitation
Integers
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Summary: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.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.7b00963