Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework

[Image: see text] Local energy decomposition (LED) analysis decomposes the interaction energy between two fragments calculated at the domain-based local pair natural orbital CCSD(T) (DLPNO-CCSD(T)) level of theory into a series of chemically meaningful contributions and has found widespread applicat...

Descripción completa

Detalles Bibliográficos
Autores principales: Altun, Ahmet, Saitow, Masaaki, Neese, Frank, Bistoni, Giovanni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6728066/
https://www.ncbi.nlm.nih.gov/pubmed/30702888
http://dx.doi.org/10.1021/acs.jctc.8b01145

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6728066/
https://www.ncbi.nlm.nih.gov/pubmed/30702888
http://dx.doi.org/10.1021/acs.jctc.8b01145

Ejemplares similares