Asymmstrlcal vlbnuonc mducc smnll osclllnlmp dipole moments m the ground states of Incar all-~rans polyencs Upon vcrt~cal e\crtdtion into one ol the two low-lying valence cvcited stales the mduccd m-plane dipole momcnls arc mcrcsed 3 trmcs and mcwc The tms dipole moments mcrc~sc wwth rhe cham length
Excited states of linear polyenes in the SCF–RPA method
✍ Scribed by Marcello Baldo; Renato Pucci; Pasquale Tomasello
- Book ID
- 104580952
- Publisher
- John Wiley and Sons
- Year
- 1983
- Tongue
- English
- Weight
- 472 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
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## Abstract Dressed TDDFT method is applied to the calculations of low‐lying electronic excited states of selected linear polyenes and α,ω‐diphenylopolyenes. It is shown that proper accounting for doubly excited configurations is necessary to correctly describe excitation energies and geometrical s
## 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__~_
The problem of determining SCF wave functions for excited electronic states is examined for singlet states of two-electron systems using a Lowdin natural orbital transformation of the full CI wave function. This analysis facilitates the comparison of various SCF methods with one another. The distrib