Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations

[Image: see text] The relative stability of the singlet, triplet, and quintet spin states of iron(II) porphyrin (FeP) represents a challenging problem for electronic structure methods. While it is currently accepted that the ground state is a triplet, multiconfigurational wave function-based methods...

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Detalles Bibliográficos
Autores principales: Lew-Yee, Juan Felipe Huan, del Campo, Jorge M., Piris, Mario
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9996833/
https://www.ncbi.nlm.nih.gov/pubmed/36579972
http://dx.doi.org/10.1021/acs.jctc.2c01093

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9996833/
https://www.ncbi.nlm.nih.gov/pubmed/36579972
http://dx.doi.org/10.1021/acs.jctc.2c01093

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