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Quantification of the Ionic Character of Multiconfigurational Wave Functions: The Q(a)(t) Diagnostic

[Image: see text] The complete active space self-consistent field (CASSCF) method is a cornerstone in modern excited-state quantum chemistry providing the starting point for most common multireference computations. However, CASSCF, when used with a minimal active space, can produce significant error...

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Detalles Bibliográficos
Autores principales:	do Monte, Silmar A., Spada, Rene F. K., Alves, Rodolpho L. R., Belcher, Lachlan, Shepard, Ron, Lischka, Hans, Plasser, Felix
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10683019/ https://www.ncbi.nlm.nih.gov/pubmed/37851528 http://dx.doi.org/10.1021/acs.jpca.3c05559

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