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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer Berlin Heidelberg
2018
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| 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 |