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Intermolecular electrostatic energies using density fitting
A method is presented to calculate the electron-electron and nuclear-electron intermolecular Coulomb interaction energy between two molecules by separately fitting the unperturbed molecular electron density of each monomer. This method is based on the variational Coulomb fitting method which relies...
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| Hlavní autoři: | , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2005
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2693352/ https://ncbi.nlm.nih.gov/pubmed/16095348 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.1947192 |
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