How to Construct Diabatic States for Energy and Charge Transfer with Subsystem Quantum Chemistry─A Tutorial

Rikus A; Käfer S; Lampe L; Mück-Lichtenfeld C; Tölle J; Neugebauer J

Forschungsartikel (Zeitschrift) | Peer reviewed

Abstract

Details about the publication

Volume129
Page range7238-7250
StatusVeröffentlicht
Release year2025
Language in which the publication is writtenEnglish
DOI10.1021/acs.jpca.5c02956
KeywordsQuantum Chemical Calculations; Embedding