Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory
The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating the charge-transfer energy that is simultaneously basis-set independent and applicable f...
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| Veröffentlicht in: | Journal of chemical theory and computation 2013-12, Vol.9 (12), p.5313-5326 |
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| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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