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@ARTICLE{Lischka:15675,
      author       = {Lischka, H. and Müller, Th. and Szalay, P.G. and Shavitt,
                      I. and Pitzer, R.M. and Shepard, R.},
      title        = {{C}olumbus - a program system for advanced multireference
                      theory calculations},
      journal      = {Wiley Interdisciplinary Reviews: Computational Molecular
                      Science},
      volume       = {1},
      reportid     = {PreJuSER-15675},
      pages        = {191 - 199},
      year         = {2011},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The COLUMBUS Program System allows high-level quantum
                      chemical calculations based on the multiconfiguration
                      self-consistent field, multireference configuration
                      interaction with singles and doubles, and the multireference
                      averaged quadratic coupled cluster methods. The latter
                      method includes size-consistency corrections at the
                      multireference level. Nonrelativistic (NR) and spin-orbit
                      calculations are available within multireference
                      configuration interaction (MRCI). A prominent feature of
                      COLUMBUS is the availability of analytic energy gradients
                      and nonadiabatic coupling vectors for NR MRCI. This feature
                      allows efficient optimization of stationary points and
                      surface crossings (minima on the crossing seam). Typical
                      applications are systematic surveys of energy surfaces in
                      ground and excited states including bond breaking. Wave
                      functions of practically any sophistication can be
                      constructed limited primarily by the size of the CI
                      expansion rather than by its complexity. A massively
                      parallel CI step allows state-of-the art calculations with
                      up to several billion configurations. Electrostatic
                      embedding of point charges into the molecular Hamiltonian
                      gives access to quantum mechanical/molecular mechanics
                      calculations for all wave functions available in COLUMBUS.
                      The analytic gradient modules allow on-the-fly nonadiabatic
                      photodynamical simulations of interesting chemical and
                      biological problems. Thus, COLUMBUS provides a wide range of
                      highly sophisticated tools with which a large variety of
                      interesting quantum chemical problems can be studied. (C)
                      2011 John Wiley $\&$ Sons, Ltd. WIREs Comput Mol Sci 2011 1
                      191-199 DOI: 10.1002/wcms.25},
      keywords     = {J (WoSType)},
      cin          = {JSC},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {Scientific Computing (FUEK411) / 411 - Computational
                      Science and Mathematical Methods (POF2-411)},
      pid          = {G:(DE-Juel1)FUEK411 / G:(DE-HGF)POF2-411},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000296004500004},
      doi          = {10.1002/wcms.25},
      url          = {https://juser.fz-juelich.de/record/15675},
}