## Abstract Dressed Time‐Dependent Density Functional Theory (Maitra et al., J Chem Phys 2004, 120, 5932) is applied to selected linear polyenes. Limits of validity of the approximation are briefly discussed. The implementation strategy is described. Results for the 2^1^__B__~__u__~ and 2^1^__A__~_
✦ LIBER ✦
Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores
✍ Scribed by Miquel Huix-Rotllant; Andrei Ipatov; Angel Rubio; Mark E. Casida
- Book ID
- 113533039
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 428 KB
- Volume
- 391
- Category
- Article
- ISSN
- 0301-0104
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## Abstract Spectroscopic constants of the ground and next seven low‐lying excited states of diatomic molecules CO, N~2~, P~2~, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time‐dependent density functional theory (TD‐DFT) and a recently developed S