Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 128, Issue 1, Pages 127-136Publisher
SPRINGER
DOI: 10.1007/s00214-010-0783-x
Keywords
TD-DFT; Range-separated hybrids; omega B97; Benchmarks
Categories
Funding
- FNRS-FRFC
- Loterie Nationale [2.4578.02]
- FUNDP
- Wallonie-Bruxelles International
- Fonds de la Recherche Scientfique
- Ministere Francais des Affaires etrageres et europeennes
- Ministere de l'Enseignement superieur et de la Recherche
Ask authors/readers for more resources
We benchmark three recently proposed range-separated hybrids, namely omega B97, omega B97X and omega B97XD in the framework of time-dependent density functional theory simulations of electronic absorption spectra. Comparisons are made with both theoretical estimates obtained by highly correlated approaches and experimental wavelengths of maximal absorption measured for important classes of pi -> pi and n -> pi* chromogens. The amplitude of the errors induced by the lack of vibronic coupling in our computational model is also evaluated for five dyes. The performances of the omega B97 group are systematically compared to the results of other global and range-separated hybrids. It turns out that omega B97XD provides, in general, more accurate estimates than omega B97X and omega B97.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available