Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions

[Image: see text] Accurate and efficient prediction of dispersion interactions in excited-state complexes poses a challenge due to the complex nature of electron correlation effects that need to be simultaneously considered. We propose an algorithm for computing the dispersion energy in nondegenerat...

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Detalles Bibliográficos
Autores principales: Hapka, Michał, Krzemińska, Agnieszka, Modrzejewski, Marcin, Przybytek, Michał, Pernal, Katarzyna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10405273/
https://www.ncbi.nlm.nih.gov/pubmed/37494637
http://dx.doi.org/10.1021/acs.jpclett.3c01568

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10405273/
https://www.ncbi.nlm.nih.gov/pubmed/37494637
http://dx.doi.org/10.1021/acs.jpclett.3c01568

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