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Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2
[Image: see text] The accuracies of the excited-state dipole and quadrupole moments obtained by TD-DFT are assessed by considering 16 different exchange-correlation functionals and more than 30 medium and large molecules. Except for excited-state presenting a significant charge-transfer character, a...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4980690/ https://www.ncbi.nlm.nih.gov/pubmed/27385324 http://dx.doi.org/10.1021/acs.jctc.6b00498 |