Charge-resonance excitations in symmetric molecules - Comparison of linear response DFT with CC3 for the excited states of a model dimer
Publication: Research - peer-review › Journal article – Annual report year: 2009
We present a study on the excited states of an ethylene dimer as to investigate the presence of and perturbation from low-lying charge-resonance states calculated by linear response density functional theory (DFT) using the B3LYP and CAM-B3LYP functionals. The calculations are compared to a reference CC3 calculation revealing a better description of the excited states by CAM-B3LYP than that of B3LYP. The Λ parameter introduced by Peach et al. [M.J.G. Peach, P. Benfield, T. Helgaker, D.J. Tozer, J. Chem. Phys. 128 (2008) 044118] does not always reveal the problematic charge-resonance states obtained with B3LYP. The generality of the problem is addressed by taking pentacene as an example.
| Original language | English |
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| Journal | Chemical Physics Letters |
| Publication date | 2009 |
| Volume | 478 |
| Journal number | 4-6 |
| Pages | 127-131 |
| ISSN | 0009-2614 |
| DOIs | |
| State | Published |
| Citations | Web of Science® Times Cited: 6 |
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ID: 4331885