Nonorthogonal Multireference Wave Function Description of Triplet–Triplet Energy Transfer Couplings

In this study, the use of self-consistent field quasi-diabats is investigated for calculation of triplet energy transfer diabatic coupling elements. It is proposed that self-consistent field quasi-diabats are particularly useful for studying energy transfer (EnT) processes because orbital relaxation...

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Veröffentlicht in:	Journal of chemical theory and computation 2023-11, Vol.19 (21), p.7685-7694
Hauptverfasser:	Thompson, Lee M., Kempfer-Robertson, Emily M., Saha, Saptarshi, Parmar, Saurav, Kozlowski, Pawel M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Charge transfer Couplings Energy transfer Ethylene Performance evaluation Quantum Electronic Structure Self consistent fields Wave functions
Online-Zugang:	Volltext
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