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@ARTICLE{Theophilou:153256,
      author       = {Theophilou, Iris and Tassi, M. and Thanos, S.},
      title        = {{C}harge transfer excitations from excited state
                      {H}artree-{F}ock subsequent minimization scheme},
      journal      = {The journal of chemical physics},
      volume       = {140},
      number       = {16},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2014-02906},
      pages        = {164102},
      year         = {2014},
      abstract     = {Photoinduced charge-transfer processes play a key role for
                      novel photovoltaic phenomena and devices. Thus, the
                      development of ab initiomethods that allow for an accurate
                      and computationally inexpensive treatment of charge-transfer
                      excitations is a topic that nowadays attracts a lot of
                      scientific attention. In this paper we extend an approach
                      recently introduced for the description of single and double
                      excitations[M. Tassi, I. Theophilou, and S. Thanos, Int. J.
                      Quantum Chem.113, 690 (2013); M. Tassi, I. Theophilou, and
                      S. Thanos, J. Chem. Phys.138, 124107 (2013)] to allow for
                      the description of intermolecular charge-transfer
                      excitations. We describe an excitation where an electron is
                      transferred from a donor system to an acceptor one, keeping
                      the excited state orthogonal to the ground state and
                      avoiding variational collapse. These conditions are achieved
                      by decomposing the space spanned by the Hartree-Fock (HF)
                      ground state orbitals into four subspaces: The subspace
                      spanned by the occupied orbitals that are localized in the
                      region of the donor molecule, the corresponding for the
                      acceptor ones and two more subspaces containing the virtual
                      orbitals that are localized in the neighborhood of the donor
                      and the acceptor, respectively. Next, we create a Slater
                      determinant with a hole in the subspace of occupied orbitals
                      of the donor and a particle in the virtual subspace of the
                      acceptor. Subsequently we optimize both the hole and the
                      particle by minimizing the HF energy functional in the
                      corresponding subspaces. Finally, we test our approach by
                      calculating the lowest charge-transfer excitation energies
                      for a set of tetracyanoethylene-hydrocarbon complexes that
                      have been used earlier as a test set for such kind of
                      excitations},
      cin          = {PGI-1 / IAS-1},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
      pnm          = {424 - Exploratory materials and phenomena (POF2-424)},
      pid          = {G:(DE-HGF)POF2-424},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000336047700009},
      pubmed       = {pmid:24784248},
      doi          = {10.1063/1.4871502},
      url          = {https://juser.fz-juelich.de/record/153256},
}