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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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Detalles Bibliográficos
Autor principal:	Jacquemin, Denis
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2016
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

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