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. 2021 Nov 25;9:746162. doi: 10.3389/fchem.2021.746162

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Copyright © 2021 Holzer, Pausch and Klopper.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Transition densities of the p-, α- and β-excitations as generated by a two-component CD-evGW/BSE@CAM-B3LYP calculation. The plots were generated with VMD using an isovalue of 0.0001 $a_{0}^{- 3}$ for the p-excitation and 0.0002 $a_{0}^{- 3}$ for the α- and β-excitations. The colour blue indicates a loss while red indicates a gain of electron density.