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Title
TD-DFT benchmarks: A review
Authors
Keywords
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Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 113, Issue 17, Pages 2019-2039
Publisher
Wiley
Online
2013-04-09
DOI
10.1002/qua.24438
References
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- Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory
- (2008) Adrian W. Lange et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states
- (2008) Arnim Hellweg et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
- (2008) Jeng-Da Chai et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Assessment of time-dependent density functional theory for predicting excitation energies of bichromophoric peptides: case of tryptophan-phenylalanine
- (2008) Rodolphe Pollet et al. THEORETICAL CHEMISTRY ACCOUNTS
- Time-dependent density functional study of excimers and exciplexes of organic molecules
- (2007) Robert Huenerbein et al. CHEMICAL PHYSICS
- TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids
- (2007) Denis Jacquemin et al. Journal of Chemical Theory and Computation
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