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Density-fragment interaction approach for quantum-mechanical∕molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye
A density-fragment interaction (DFI) approach for large-scale calculations is proposed. The DFI scheme describes electron density interaction between many quantum-mechanical (QM) fragments, which overcomes errors in electrostatic interactions with the fixed point-charge description in the convention...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2008
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2809692/ https://ncbi.nlm.nih.gov/pubmed/18698883 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2958257 |
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