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HPAM: Hirshfeld Partitioned Atomic Multipoles
An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank l(max) on molecules of arbitrary shape a...
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| 主要な著者: | , , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2012
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3225920/ https://ncbi.nlm.nih.gov/pubmed/22140274 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cpc.2011.10.003 |
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