State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives

[Image: see text] Spin–orbit coupling (SOC) is an important driving force in photochemistry. In this work, we develop a perturbative spin–orbit coupling method within the linear response time-dependent density function theory framework (TDDFT-SO). A full state interaction scheme, including singlet–t...

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Detalles Bibliográficos
Autores principales: Liao, Can, Kasper, Joseph M., Jenkins, Andrew J., Yang, Ping, Batista, Enrique R., Frisch, Michael J., Li, Xiaosong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9975852/
https://www.ncbi.nlm.nih.gov/pubmed/36873704
http://dx.doi.org/10.1021/jacsau.2c00659

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