Project Details
Description
The pros and cons of range-separated hybrids are investigated for the calculation of properties incorrectly described by conventional DFT approaches: bond length alternation, charge-transfer states, nonlinear optical properties ... In addition, we optimise the attenuation parameters and compare with other DFT schemes.
| Acronym | LR-DFT |
|---|---|
| Status | Finished |
| Effective start/end date | 1/09/06 → 31/12/10 |
Keywords
- bond length alternation
- long-range effects
- DFT
- LR-DFT
- nonlinear optics
- charge-transfer
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