Time-dependent density functional theory for radicals: An improved description of excited states with substantial double excitation character
✍ Scribed by So Hirata; Martin Head-Gordon
- Book ID
- 108312800
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 82 KB
- Volume
- 302
- Category
- Article
- ISSN
- 0009-2614
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## 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__~_
## Abstract Time‐dependent density functional theory (TDDFT) is employed to investigate exchange‐correlation‐functional dependence of the vertical core‐excitation energies of several molecules including H, C, N, O, and F atoms. For the local density approximation (LDA), generalized gradient approxi