Stochastic Generalized Active Space Self-Consistent Field: Theory and Application

[Image: see text] An algorithm to perform stochastic generalized active space calculations, Stochastic-GAS, is presented, that uses the Slater determinant based FCIQMC algorithm as configuration interaction eigensolver. Stochastic-GAS allows the construction and stochastic optimization of preselecte...

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Detalles Bibliográficos
Autores principales: Weser, Oskar, Guther, Kai, Ghanem, Khaldoon, 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/PMC8757470/
https://www.ncbi.nlm.nih.gov/pubmed/34898215
http://dx.doi.org/10.1021/acs.jctc.1c00936

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8757470/
https://www.ncbi.nlm.nih.gov/pubmed/34898215
http://dx.doi.org/10.1021/acs.jctc.1c00936

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