Accurate Spectral Properties within Double-Hybrid Density Functional Theory: A Spin-Scaled Range-Separated Second-Order Algebraic-Diagrammatic Construction-Based Approach

[Image: see text] Our second-order algebraic-diagrammatic construction [ADC(2)]-based double-hybrid (DH) ansatz (J. Chem. Theory Comput.2019, 15, 4440. DOI: 10.1021/acs.jctc.9b00391) is combined with range-separation techniques. In the present scheme, both the exchange and the correlation contributi...

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Detalles Bibliográficos
Autores principales: Mester, Dávid, Kállay, Mihály
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8830052/
https://www.ncbi.nlm.nih.gov/pubmed/35023739
http://dx.doi.org/10.1021/acs.jctc.1c01100

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8830052/
https://www.ncbi.nlm.nih.gov/pubmed/35023739
http://dx.doi.org/10.1021/acs.jctc.1c01100

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