Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet–Triplet Gaps of Biradicals

[Image: see text] Strong electron correlation can be captured with multireference wave function methods, but an accurate description of the electronic structure requires accounting for the dynamic correlation, which they miss. In this work, a new approach for the correlation energy based on the adia...

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Detalles Bibliográficos
Autores principales: Drwal, Daria, Beran, Pavel, Hapka, Michał, Modrzejewski, Marcin, Sokół, Adam, Veis, Libor, Pernal, Katarzyna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9150121/
https://www.ncbi.nlm.nih.gov/pubmed/35580342
http://dx.doi.org/10.1021/acs.jpclett.2c00993

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9150121/
https://www.ncbi.nlm.nih.gov/pubmed/35580342
http://dx.doi.org/10.1021/acs.jpclett.2c00993

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