## Abstract A large number of scalar as well as spinor excited states of OsO~4~, in the experimentally accessible energy range of 3–11 eV, have been captured by time‐dependent relativistic density functional linear response theory based on an exact two‐component Hamiltonian resulting from the symme
A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone
✍ Scribed by Kenneth B. Wiberg; R.Eric Stratmann; Michael J. Frisch
- Book ID
- 108312639
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 59 KB
- Volume
- 297
- 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__~_
This work reports the first density-functional theory DFT treatment of excited-state potential energy surfaces exhibiting avoided crossings. Time-dependent Ž . DFT TD-DFT results, using a recently proposed asymptotically corrected local density approximation functional, are compared with multirefere