Cargando…
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...
| Autores principales: | , , , |
|---|---|
| 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 |