Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy

[Image: see text] Herein, we introduce a fragment-based local coupled cluster embedding approach for the accurate quantification and analysis of noncovalent interactions in molecular aggregates. Our scheme combines two different expansions of the domain-based local pair natural orbital coupled clust...

Descripción completa

Detalles Bibliográficos
Autores principales: Ghosh, Soumen, Neese, Frank, Izsák, Róbert, Bistoni, Giovanni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8190956/
https://www.ncbi.nlm.nih.gov/pubmed/34037397
http://dx.doi.org/10.1021/acs.jctc.1c00005

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8190956/
https://www.ncbi.nlm.nih.gov/pubmed/34037397
http://dx.doi.org/10.1021/acs.jctc.1c00005

Ejemplares similares