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A TDDFT Study of the Excited States of DNA Bases and Their Assemblies

✍ Scribed by Varsano, Daniele; Di Felice, Rosa; Marques, Miguel A. L.; Rubio, Angel


Book ID
121492343
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
389 KB
Volume
110
Category
Article
ISSN
0022-3654

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## Abstract Dressed TDDFT method is applied to the calculations of low‐lying electronic excited states of selected linear polyenes and Ξ±,ω‐diphenylopolyenes. It is shown that proper accounting for doubly excited configurations is necessary to correctly describe excitation energies and geometrical s