Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory.
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 tetracyanoethylene acceptor, paving the way to systematic nonempirical quantitative studies of charge-transfer excitations in real systems.
Stein
Tamar
T
Institute of Chemistry and Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, Jerusalem 91904, Israel.
Kronik
Leeor
L
Baer
Roi
R