TY - JOUR
T1 - Excitation Number
T2 - Characterizing Multiply Excited States
AU - Barca, Giuseppe M.J.
AU - Gilbert, Andrew T.B.
AU - Gill, Peter M.W.
N1 - Publisher Copyright:
© 2017 American Chemical Society.
PY - 2018/1/9
Y1 - 2018/1/9
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85043785181&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.7b00963
DO - 10.1021/acs.jctc.7b00963
M3 - Article
SN - 1549-9618
VL - 14
SP - 9
EP - 13
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 1
ER -