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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems.
Metadata
Journaljournal of chemical physics2.991Date
2020-Jun-07
Type
Journal Article
Volume
2020-Jun-07 / 152 : 214115
Author
Olsen JMH 1, Reine S 2, Vahtras O 3, Kjellgren E 4, Reinholdt P 4, Hjorth Dundas KO 1, Li X 3, Cukras J 5, Ringholm M 1, Hedegård ED 6, Di Remigio R 1, List NH 7, Faber R 8, Cabral Tenorio BN 8, Bast R 1, Pedersen TB 2, Rinkevicius Z 3, Sauer SPA 9, Mikkelsen KV 9, Kongsted J 4, Coriani S 8, Ruud K 1, Helgaker T 2, Jensen HJA 4, Norman P 3
Affiliation
  • 2. Department of Chemistry, Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, N-0315 Oslo, Norway.
  • 3. Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden.
  • 4. Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark.
  • 5. Department of Chemistry, University of Warsaw, 02-093 Warsaw, Poland.
  • 6. Division of Theoretical Chemistry, Lund University, SE-223 62 Lund, Sweden.
  • 7. Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA and SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA.
  • 8. DTU Chemistry, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
  • 9. Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark.
Doi
PMIDMESH
Abstract
The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The platform is written in Python and defines a means for library communication and interaction. Intermediate data such as integrals are exposed to the platform and made accessible to the user in the form of NumPy arrays, and the resulting data are extracted, analyzed, and visualized. Complex computational protocols that may, for instance, arise due to a need for environment fragmentation and configuration-space sampling of biochemical systems are readily assisted by the platform. The platform is designed to host additional software libraries and will serve as a hub for future modular software development efforts in the distributed Dalton community.
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J Chem Physjournal of chemical physics
Metadata
LocationUnited States
FromAMER INST PHYSICS

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