Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces

[Image: see text] While Coupled-Cluster methods have been proven to provide an accurate description of excited electronic states, the scaling of the computational costs with the system size limits the degree for which these methods can be applied. In this work different aspects of fragment-based app...

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Detalles Bibliográficos
Autores principales: Barcza, Bónis, Szirmai, Ádám B., Tajti, Attila, Stanton, John F., Szalay, Péter G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10694823/
https://www.ncbi.nlm.nih.gov/pubmed/37236166
http://dx.doi.org/10.1021/acs.jctc.3c00104

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10694823/
https://www.ncbi.nlm.nih.gov/pubmed/37236166
http://dx.doi.org/10.1021/acs.jctc.3c00104

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