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.
|Effective start/end date||1/09/06 → 31/12/10|
- bond length alternation
- long-range effects
- nonlinear optics