Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes

[Image: see text] While the domain-based local pair natural orbital coupled-cluster method with singles, doubles, and perturbative triples (DLPNO-CCSD(T)) has proven instrumental for computing energies and properties of large and complex systems accurately, calculations on first-row transition metal...

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Detalles Bibliográficos
Autores principales: Altun, Ahmet, Riplinger, Christoph, Neese, Frank, Bistoni, Giovanni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10100528/
https://www.ncbi.nlm.nih.gov/pubmed/36917767
http://dx.doi.org/10.1021/acs.jctc.3c00087

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10100528/
https://www.ncbi.nlm.nih.gov/pubmed/36917767
http://dx.doi.org/10.1021/acs.jctc.3c00087

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