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@ARTICLE{Aquilante:811208,
      author       = {Aquilante, Francesco and Autschbach, Jochen and Carlson,
                      Rebecca K. and Chibotaru, Liviu F. and Delcey, Mickaël G.
                      and De Vico, Luca and Galván, Ignacio Fdez. and Ferré,
                      Nicolas and Frutos, Luis Manuel and Gagliardi, Laura and
                      Garavelli, Marco and Giussani, Angelo and Hoyer, Chad E. and
                      Li Manni, Giovanni and Lischka, Hans and Ma, Dongxia and
                      Malmqvist, Per Åke and Mueller, Thomas and Nenov, Artur and
                      Olivucci, Massimo and Pedersen, Thomas Bondo and Peng,
                      Daoling and Plasser, Felix and Pritchard, Ben and Reiher,
                      Markus and Rivalta, Ivan and Schapiro, Igor and
                      Segarra-Martí, Javier and Stenrup, Michael and Truhlar,
                      Donald G. and Ungur, Liviu and Valentini, Alessio and
                      Vancoillie, Steven and Veryazov, Valera and Vysotskiy,
                      Victor P. and Weingart, Oliver and Zapata, Felipe and Lindh,
                      Roland},
      title        = {{M}olcas 8: {N}ew capabilities for multiconfigurational
                      quantum chemical calculations across the periodic table},
      journal      = {Journal of computational chemistry},
      volume       = {37},
      number       = {5},
      issn         = {0192-8651},
      address      = {New York, NY [u.a.]},
      publisher    = {Wiley},
      reportid     = {FZJ-2016-03711},
      pages        = {506 - 541},
      year         = {2016},
      abstract     = {In this report, we summarize and describe the recent unique
                      updates and additions to the Molcas quantum chemistry
                      program suite as contained in release version 8. These
                      updates include natural and spin orbitals for studies of
                      magnetic properties, local and linear scaling methods for
                      the Douglas–Kroll–Hess transformation, the generalized
                      active space concept in MCSCF methods, a combination of
                      multiconfigurational wave functions with density functional
                      theory in the MC-PDFT method, additional methods for
                      computation of magnetic properties, methods for
                      diabatization, analytical gradients of state average
                      complete active space SCF in association with density
                      fitting, methods for constrained fragment optimization,
                      large-scale parallel multireference configuration
                      interaction including analytic gradients via the interface
                      to the Columbus package, and approximations of the CASPT2
                      method to be used for computations of large systems. In
                      addition, the report includes the description of a
                      computational machinery for nonlinear optical spectroscopy
                      through an interface to the QM/MM package Cobramm. Further,
                      a module to run molecular dynamics simulations is added, two
                      surface hopping algorithms are included to enable
                      nonadiabatic calculations, and the DQ method for
                      diabatization is added. Finally, we report on the subject of
                      improvements with respects to alternative file options and
                      parallelization.},
      cin          = {JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511)},
      pid          = {G:(DE-HGF)POF3-511},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000369176900005},
      pubmed       = {pmid:26561362},
      doi          = {10.1002/jcc.24221},
      url          = {https://juser.fz-juelich.de/record/811208},
}