How Much Dispersion Energy Is Included in the Multiconfigurational Interaction Energy?

[Image: see text] We demonstrate how to quantify the amount of dispersion interaction recovered by supermolecular calculations with the multiconfigurational self-consistent field (MCSCF) wave functions. For this purpose, we present a rigorous derivation which connects the portion of dispersion inter...

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Detalles Bibliográficos
Autores principales: Hapka, Michał, Krzemińska, Agnieszka, Pernal, Katarzyna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7586340/
https://www.ncbi.nlm.nih.gov/pubmed/32877179
http://dx.doi.org/10.1021/acs.jctc.0c00681

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7586340/
https://www.ncbi.nlm.nih.gov/pubmed/32877179
http://dx.doi.org/10.1021/acs.jctc.0c00681

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