Abstract
In this study we present methodological developments of the time-dependent configuration interaction (TDCI) method for ab initio electron dynamics in donor–bridge–acceptor systems. Especially, we investigate the role of valence electron correlation, the scheme for selecting the determinantal basis, and the computational effort. Our test systems are molecules of the type Li–(C2)n–CN, Li–(C2H2)n–CN, and Na9–(C2H2)2–CN. In this way, this study is intended as a step towards rigorous description of charge transfer in molecular wires attached to metal surfaces or nanoparticles using a many-electron wavefunction. Also, a multi-reference configuration interaction singles approach is suggested as a good compromise between computational effort and accuracy.
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