Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems

[Image: see text] We present efficient implementations of the multilevel CC2 (MLCC2) and multilevel CCSD (MLCCSD) models. As the system size increases, MLCC2 and MLCCSD exhibit the scaling of the lower-level coupled cluster model. To treat large systems, we combine MLCC2 and MLCCSD with a reduced-sp...

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Detalles Bibliográficos
Autores principales: Folkestad, Sarai Dery, Kjønstad, Eirik F., Goletto, Linda, Koch, Henrik
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8016205/
https://www.ncbi.nlm.nih.gov/pubmed/33417769
http://dx.doi.org/10.1021/acs.jctc.0c00590

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8016205/
https://www.ncbi.nlm.nih.gov/pubmed/33417769
http://dx.doi.org/10.1021/acs.jctc.0c00590

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