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Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional
The explicit polarization (X-Pol) method is a self-consistent fragment-based electronic structure theory in which molecular orbitals are block-localized within fragments of a cluster, macromolecule, or condensed-phase system. To account for short-range exchange repulsion and long-range dispersion in...
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| Autori principali: | , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2012
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3372379/ https://ncbi.nlm.nih.gov/pubmed/22707915 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00214-012-1161-7 |
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