Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory

[Image: see text] The density functional theory (DFT) and linear response (LR) time-dependent (TD)-DFT are of the utmost importance for routine computations. However, the single reference formulation of DFT suffers in the description of open-shell singlet systems such as diradicals and bond-breaking...

Descripción completa

Detalles Bibliográficos
Autores principales: Park, Woojin, Komarov, Konstantin, Lee, Seunghoon, Choi, Cheol Ho
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561896/
https://www.ncbi.nlm.nih.gov/pubmed/37767969
http://dx.doi.org/10.1021/acs.jpclett.3c02296

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561896/
https://www.ncbi.nlm.nih.gov/pubmed/37767969
http://dx.doi.org/10.1021/acs.jpclett.3c02296

Ejemplares similares