## Abstract Dressed TimeโDependent 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__~_
โฆ LIBER โฆ
Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to Decapentaene
โ Scribed by Hsu, Chao-Ping; Hirata, So; Head-Gordon, Martin
- Book ID
- 115514723
- Publisher
- American Chemical Society
- Year
- 2001
- Tongue
- English
- Weight
- 144 KB
- Volume
- 105
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Application of the dressed time-dependen
โ
Grzegorz Mazur; Radosลaw Wลodarczyk
๐
Article
๐
2009
๐
John Wiley and Sons
๐
English
โ 94 KB
Molecular excitation energies to high-ly
โ
Casida, Mark E.; Jamorski, Christine; Casida, Kim C.; Salahub, Dennis R.
๐
Article
๐
1998
๐
American Institute of Physics
๐
English
โ 470 KB
Towards excitation energies and (hyper)p
โ
S. J. A. van Gisbergen; C. Fonseca Guerra; E. J. Baerends
๐
Article
๐
2000
๐
John Wiley and Sons
๐
English
โ 241 KB
๐ 2 views
We document recent improvements in the efficiency of our implementation in the Amsterdam Density Functional program (ADF) of the response equations in time-dependent density functional theory (TDDFT). Applications to quasi one-dimensional polyene chains and to three-dimensional water clusters show t
Implementation of the analytic energy gr
โ
Minezawa, Noriyuki; De Silva, Nuwan; Zahariev, Federico; Gordon, Mark S.
๐
Article
๐
2011
๐
American Institute of Physics
๐
English
โ 740 KB