Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations

[Image: see text] The domain-based local pair natural orbital (PNO) coupled-cluster DLPNO-CCSD(T) method allows one to perform single point energy calculations for systems with hundreds of atoms while retaining essentially the accuracy of its canonical counterpart, with errors that are typically sma...

Descripción completa

Detalles Bibliográficos
Autores principales: Altun, Ahmet, Neese, Frank, Bistoni, Giovanni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7586325/
https://www.ncbi.nlm.nih.gov/pubmed/32897712
http://dx.doi.org/10.1021/acs.jctc.0c00344

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7586325/
https://www.ncbi.nlm.nih.gov/pubmed/32897712
http://dx.doi.org/10.1021/acs.jctc.0c00344

Ejemplares similares