@article{KlinkuschKlamroth2013,
  author    = {Klinkusch, Stefan and Klamroth, Tillmann},
  title     = {Simulations of pump-probe exitations of electronic wave packets for a large qusi-rigid molecular system by means of an extension to the time-dependent configuration interaction singles method},
  series = {Journal of theoretical and computational chemistry},
  volume    = {12},
  journal   = {Journal of theoretical and computational chemistry},
  number    = {3},
  publisher = {World Scientific},
  address   = {Singapore},
  issn      = {0219-6336},
  doi       = {10.1142/S0219633613500053},
  pages     = {17},
  year      = {2013},
  abstract  = {In this paper, we report simulations of laser-driven many-electron dynamics by means of the time-dependent configuration interaction singles (TD-CIS) approach. Photoionization is included by a heuristic model within calculations employing standard Gaussian basis sets. Benzo[g]-N-methyl-quinolinium-7-hydroxylate (BMQ7H) serves as a test system to generate predefined wave packets, i.e. a superposition between the ground and fifth excited state, in a large molecule. For this molecule, these two states have a very similar geometry, which enables us to use the fixed nuclei approximation. Furthermore, this geometric stability would also prevent a dephasing of the electron wave packet due to nuclear dynamics in an experimental realization of our simulations. We also simulate the possible detection of such a wave packet by ultra short probe laser pulses, i.e. pump-probe spectra.},
  language  = {en}
}