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Separated-pair approximation and separated-pair pair-density functional theory

Multi-configuration pair-density functional theory (MC-PDFT) has proved to be a powerful way to combine the capabilities of multi-configuration self-consistent-field theory to represent the an electronic wave function with a highly efficient way to include dynamic correlation energy by density funct...

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Detalles Bibliográficos
Autores principales:	Odoh, Samuel O., Manni, Giovanni Li, Carlson, Rebecca K., Truhlar, Donald G., Gagliardi, Laura
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Royal Society of Chemistry 2016
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6003605/ https://www.ncbi.nlm.nih.gov/pubmed/29997782 http://dx.doi.org/10.1039/c5sc03321g

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