Citation:
Stein, T. ; Kronik, L. ; Baer, R. Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory. J. Am. Chem. Soc. 2009, 131, 2818–2820.
 | stein2009a.pdf | 114 KB |
Abstract:
We show how charge transfer excitations at molecular complexes can be calculated quantitatively using time-dependent density functional theory. Predictive power is obtained from range-separated hybrid functionals using nonempirical tuning of the range-splitting parameter. Excellent performance of this approach is obtained for a series of complexes composed of various aromatic donors and the tetracyanoethytene acceptor, paving the way to systematic nonempirical quantitative studies of charge-transfer excitations in real systems.
Notes:
RBaer-Publication
