Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers

[Image: see text] We present a formulation of the multiconfigurational (MC) wave function symmetry-adapted perturbation theory (SAPT). The method is applicable to noncovalent interactions between monomers which require a multiconfigurational description, in particular when the interacting system is...

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Detalles Bibliográficos
Autores principales: Hapka, Michał, Przybytek, Michał, Pernal, Katarzyna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444344/
https://www.ncbi.nlm.nih.gov/pubmed/34517707
http://dx.doi.org/10.1021/acs.jctc.1c00344

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444344/
https://www.ncbi.nlm.nih.gov/pubmed/34517707
http://dx.doi.org/10.1021/acs.jctc.1c00344

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