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Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment

[Image: see text] We present novel developments for the highly efficient evaluation of complex linear response functions of a multiconfigurational self-consistent field (MCSCF) wave function as implemented in MultiPsi. Specifically, expressions for the direct evaluation of linear response properties...

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Detalles Bibliográficos
Autores principales:	Scott, Mikael, Delcey, Mickael G.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10500980/ https://www.ncbi.nlm.nih.gov/pubmed/37596971 http://dx.doi.org/10.1021/acs.jctc.3c00317

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