MP2-IQA: upscaling the analysis of topologically partitioned electron correlation

When electronic correlation energy is partitioned topologically, a detailed picture of its distribution emerges, both within atoms and between any two atoms. This methodology allows one to study dispersion beyond its more narrow definition in long-range Rayleigh-Schrödinger perturbation theory. The...

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Detalles Bibliográficos
Autores principales: Silva, Arnaldo F., Popelier, Paul L. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2018
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6061063/
https://www.ncbi.nlm.nih.gov/pubmed/29995194
http://dx.doi.org/10.1007/s00894-018-3717-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6061063/
https://www.ncbi.nlm.nih.gov/pubmed/29995194
http://dx.doi.org/10.1007/s00894-018-3717-5

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