Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach

Recently, the quantum topological energy partitioning method called interacting quantum atoms (IQA) has been extended to MPn (n = 2, 3, 4) wave functions. This enables the extraction of chemical insight related to dynamic electron correlation. The large computational expense of the IQA‐MPn approach...

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Detalles Bibliográficos
Autores principales: Vincent, Mark A., Silva, Arnaldo F., Popelier, Paul L. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2019
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6900022/
https://www.ncbi.nlm.nih.gov/pubmed/31373709
http://dx.doi.org/10.1002/jcc.26037

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6900022/
https://www.ncbi.nlm.nih.gov/pubmed/31373709
http://dx.doi.org/10.1002/jcc.26037

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