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@ARTICLE{Balasubramani:889772,
      author       = {Balasubramani, Sree Ganesh and Chen, Guo P. and Coriani,
                      Sonia and Diedenhofen, Michael and Frank, Marius S. and
                      Franzke, Yannick J. and Furche, Filipp and Grotjahn, Robin
                      and Harding, Michael E. and Hättig, Christof and Hellweg,
                      Arnim and Helmich-Paris, Benjamin and Holzer, Christof and
                      Huniar, Uwe and Kaupp, Martin and Marefat Khah, Alireza and
                      Karbalaei Khani, Sarah and Müller, Thomas and Mack, Fabian
                      and Nguyen, Brian D. and Parker, Shane M. and Perlt, Eva and
                      Rappoport, Dmitrij and Reiter, Kevin and Roy, Saswata and
                      Rückert, Matthias and Schmitz, Gunnar and Sierka, Marek and
                      Tapavicza, Enrico and Tew, David P. and van Wüllen,
                      Christoph and Voora, Vamsee K. and Weigend, Florian and
                      Wodyński, Artur and Yu, Jason M.},
      title        = {{TURBOMOLE}: {M}odular program suite for ab initio
                      quantum-chemical and condensed-matter simulations},
      journal      = {The journal of chemical physics},
      volume       = {152},
      number       = {18},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2021-00385},
      pages        = {184107 -},
      year         = {2020},
      abstract     = {TURBOMOLE is a collaborative, multi-national software
                      development project aiming to provide highly efficient and
                      stable computational tools for quantum chemical simulations
                      of molecules, clusters, periodic systems, and solutions. The
                      TURBOMOLE software suite is optimized for widely available,
                      inexpensive, and resource-efficient hardware such as
                      multi-core workstations and small computer clusters.
                      TURBOMOLE specializes in electronic structure methods with
                      outstanding accuracy–cost ratio, such as density
                      functional theory including local hybrids and the random
                      phase approximation (RPA), GW-Bethe–Salpeter methods,
                      second-order Møller–Plesset theory, and explicitly
                      correlated coupled-cluster methods. TURBOMOLE is based on
                      Gaussian basis sets and has been pivotal for the development
                      of many fast and low-scaling algorithms in the past three
                      decades, such as integral-direct methods, fast multipole
                      methods, the resolution-of-the-identity approximation,
                      imaginary frequency integration, Laplace transform, and pair
                      natural orbital methods. This review focuses on recent
                      additions to TURBOMOLE’s functionality, including
                      excited-state methods, RPA and Green’s function methods,
                      relativistic approaches, high-order molecular properties,
                      solvation effects, and periodic systems. A variety of
                      illustrative applications along with accuracy and timing
                      data are discussed. Moreover, available interfaces to users
                      as well as other software are summarized. TURBOMOLE’s
                      current licensing, distribution, and support model are
                      discussed, and an overview of TURBOMOLE’s development
                      workflow is provided. Challenges such as communication and
                      outreach, software infrastructure, and funding are
                      highlighted.},
      cin          = {JSC},
      ddc          = {530},
      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},
      pubmed       = {32414256},
      UT           = {WOS:000536238900010},
      doi          = {10.1063/5.0004635},
      url          = {https://juser.fz-juelich.de/record/889772},
}