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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

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