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Modern quantum chemistry with [Open]Molcas

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  • Additional Information
    • Publication Information:
      Ecole Polytech Fed Lausanne EPFL, Theory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland.;Ecole Polytech Fed Lausanne EPFL, Natl Ctr Computat Design & Discovery Novel Mat MA, CH-1015 Lausanne, Switzerland.
      SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.
      Swiss Fed Inst Technol, Phys Chem Lab, Vladimir Prelog Weg 2, CH-8093 Zurich, Switzerland.
      Uppsala universitet, Organisk kemi
      Hebrew Univ Jerusalem, Inst Chem, Fritz Haber Ctr Mol Dynam Res, IL-9190401 Jerusalem, Israel.
      Katholieke Univ Leuven, Dept Chem, Celestijnenlaan 200F, B-3001 Leuven, Belgium.
      Univ Bologna, Dipartimento Chim Ind Toso Montanari, Viale Risorgimento 4, I-40136 Bologna, Italy.
      Univ Siena, Dipartimento Biotecnol Chim & Farm, Via Aldo Moro 2, I-53100 Siena, Italy.
      Uppsala universitet, Teoretisk kemi
      Aix Marseille Univ, CNRS, Inst Chim Radicalaire, Marseille, France.
      Natl Univ Singapore, Dept Chem, 3 Sci Dr 3, Singapore 117543, Singapore.
      Lund Univ, Div Theoret Chem, POB 124, S-22100 Lund, Sweden.
      Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden.
      Univ Siena, Dipartimento Biotecnol Chim & Farm, Via Aldo Moro 2, I-53100 Siena, Italy.;Bowling Green State Univ, Dept Chem, Bowling Green, OH 43403 USA.
      Univ Oslo, Dept Chem, Hylleraas Ctr Quantum Mol Sci, POB 1033 Blindern, N-0315 Oslo, Norway.
      Nagoya Univ, Inst Transformat Biomol WPI ITbM, Chikusa Ku, Nagoya, Aichi 4648602, Japan.
      Imperial Coll London, Dept Chem, Mol Sci Res Hub, White City Campus,80 Wood Lane, London W12 0BZ, England.
      Univ Autonoma Madrid, Dept Quim, Inst Univ Ciencia Mat Nicolas Cabrera, Madrid 28049, Spain.;Univ Autonoma Madrid, Condensed Matter Phys Ctr IFIMAC, Madrid 28049, Spain.
      Univ Nantes, Lab CEISAM UMR CNRS 6230, F-44300 Nantes, France.
      Univ Liege, Res Unit MolSys, Theoret Phys Chem, Allee 6 Aout 11, B-4000 Liege, Belgium.
      AIP Publishing
    • Publication Date:
      2020
    • Collection:
      Royal Inst. of Technology, Stockholm (KTH): Publication Database DiVA
    • Abstract:
      MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions. ; QC 20210215
    • File Description:
      application/pdf
    • Relation:
      Journal of Chemical Physics, 0021-9606, 2020, 152:21; PMID 32505150; ISI:000540678200009
    • Accession Number:
      10.1063/5.0004835
    • Online Access:
      http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-290051
      https://doi.org/10.1063/5.0004835
    • Rights:
      info:eu-repo/semantics/openAccess
    • Accession Number:
      edsbas.6BE5E8BE