Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters

[Image: see text] In this work, we demonstrate how to efficiently compute the one- and two-body reduced density matrices within the spin-adapted full configuration interaction quantum Monte Carlo (FCIQMC) method, which is based on the graphical unitary group approach (GUGA). This allows us to use GU...

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Detalles Bibliográficos
Autores principales: Dobrautz, Werner, Weser, Oskar, Bogdanov, Nikolay A., Alavi, Ali, Li Manni, Giovanni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444347/
https://www.ncbi.nlm.nih.gov/pubmed/34469685
http://dx.doi.org/10.1021/acs.jctc.1c00589

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444347/
https://www.ncbi.nlm.nih.gov/pubmed/34469685
http://dx.doi.org/10.1021/acs.jctc.1c00589

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