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@ARTICLE{Mai:172531,
      author       = {Mai, Sebastian and Mueller, Thomas and Plasser, Felix and
                      Marquetand, Philipp and Lischka, Hans and González,
                      Leticia},
      title        = {{P}erturbational treatment of spin-orbit coupling for
                      generally applicable high-level multi-reference methods},
      journal      = {The journal of chemical physics},
      volume       = {141},
      number       = {7},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2014-05996},
      pages        = {074105},
      year         = {2014},
      abstract     = {An efficient perturbational treatment of spin-orbit
                      coupling within the framework of high-level multireference
                      techniques has been implemented in the most recent version
                      of the COLUMBUS quantum chemistry package, extending the
                      existing fully variational two-component (2c)
                      multi-reference configuration interaction singles and
                      doubles (MRCISD) method. The proposed scheme follows related
                      implementations of quasi-degenerate perturbation theory
                      (QDPT) model space techniques. Our model space is built
                      either from uncontracted, large-scale scalar relativistic
                      MRCISD wavefunctions or based on the scalar-relativistic
                      solutions of the linear-response-theory-based
                      multi-configurational averaged quadratic coupled cluster
                      method (LRT-MRAQCC). The latter approach allows for a
                      consistent, approximatively size-consistent and
                      size-extensive treatment of spin-orbit coupling. The
                      approach is described in detail and compared to a number of
                      related techniques. The inherent accuracy of the QDPT
                      approach is validated by comparing cuts of the potential
                      energy surfaces of acrolein and its S, Se, and Te analoga
                      with the corresponding data obtained from matching fully
                      variational spin-orbit MRCISD calculations. The conceptual
                      availability of approximate analytic gradients with respect
                      to geometrical displacements is an attractive feature of the
                      2c-QDPT-MRCISD and 2c-QDPT-LRT-MRAQCC methods for structure
                      optimization and ab inito molecular dynamics simulations},
      cin          = {JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {411 - Computational Science and Mathematical Methods
                      (POF2-411)},
      pid          = {G:(DE-HGF)POF2-411},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000340714600008},
      pubmed       = {pmid:25149773},
      doi          = {10.1063/1.4892060},
      url          = {https://juser.fz-juelich.de/record/172531},
}