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Better performance of Hartree–Fock over DFT: a quantum mechanical investigation on pyridinium benzimidazolate types of zwitterions in the light of localization/delocalization issues

CONTEXT: With the advent of fast computing facilities, combined with rapid emerges of many new and intricate quantum mechanical functionals, computations with pure Hartree–Fock (HF) theory are now-a-days regarded as trivial or obsolete, or even considered as not reliable by many researchers. Consequ...

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Detalles Bibliográficos
Autor principal: Sitha, Sanyasi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10499969/
https://www.ncbi.nlm.nih.gov/pubmed/37704866
http://dx.doi.org/10.1007/s00894-023-05706-1

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