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Search: onr:"swepub:oai:DiVA.org:kth-277974" > Dalton Project :

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  • Olsen, Jogvan Magnus HaugaardUiT Arctic Univ Norway, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-9037 Tromso, Norway.,UiT The Arctic University of Norway, Tromsø (author)

Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems

  • Article/chapterEnglish2020

Publisher, publication year, extent ...

  • AIP Publishing,2020
  • printrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:kth-277974
  • https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-277974URI
  • https://doi.org/10.1063/1.5144298DOI
  • https://lup.lub.lu.se/record/b210ed6e-d7ad-4119-a0f0-b263a961f0dbURI

Supplementary language notes

  • Language:English
  • Summary in:English

Part of subdatabase

Classification

  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • QC 20200702
  • 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.

Subject headings and genre

Added entries (persons, corporate bodies, meetings, titles ...)

  • Reine, SimenUniv Oslo, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-0315 Oslo, Norway.,University of Oslo (author)
  • Vahtras, OlavKTH Royal Institute of Technology,KTH,Teoretisk kemi och biologi(Swepub:kth)u1ueyhyh (author)
  • Kjellgren, ErikUniv Southern Denmark, Dept Phys Chem & Pharm, DK-5230 Odense M, Denmark.,University of Southern Denmark (author)
  • Reinholdt, PeterUniv Southern Denmark, Dept Phys Chem & Pharm, DK-5230 Odense M, Denmark.,University of Southern Denmark (author)
  • Dundas, Karen Oda HjorthUiT Arctic Univ Norway, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-9037 Tromso, Norway.,UiT The Arctic University of Norway, Tromsø (author)
  • Li, XinKTH Royal Institute of Technology,KTH,Teoretisk kemi och biologi(Swepub:kth)u1omz1ee (author)
  • Cukras, JanuszUniv Warsaw, Dept Chem, PL-02093 Warsaw, Poland.,University of Warsaw (author)
  • Ringholm, MagnusKTH,Teoretisk kemi och biologi,UiT Arctic Univ Norway, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-9037 Tromso, Norway.,UiT The Arctic University of Norway, Tromsø(Swepub:kth)u1ivjqm5 (author)
  • Hedegård, Erik D.Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)er7106he (author)
  • Di Remigio, RobertoUiT Arctic Univ Norway, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-9037 Tromso, Norway.,UiT The Arctic University of Norway, Tromsø (author)
  • List, Nanna H.Stanford Univ, PULSE Inst, Stanford, CA 94305 USA.;SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA.;Stanford Univ, Dept Chem, Stanford, CA 94305 USA.;Stanford Univ, PULSE Inst, Stanford, CA 94305 USA.;SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA.,Stanford Linear Accelerator Center (SLAC),Stanford University (author)
  • Faber, RasmusTech Univ Denmark, DTU Chem, DK-2800 Lyngby, Denmark.,Technical University of Denmark (author)
  • Tenorio, Bruno Nunes CabralTech Univ Denmark, DTU Chem, DK-2800 Lyngby, Denmark.,Technical University of Denmark (author)
  • Bast, RadovanUiT Arctic Univ Norway, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-9037 Tromso, Norway.,UiT The Arctic University of Norway, Tromsø (author)
  • Pedersen, Thomas BondoUniv Oslo, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-0315 Oslo, Norway.,University of Oslo(Swepub:lu)teok-tpe (author)
  • Rinkevicius, ZilvinasKTH Royal Institute of Technology,KTH,Teoretisk kemi och biologi,Kaunas Univ Technol, Dept Phys, Fac Math & Nat Sci, LT-51368 Kaunas, Lithuania.,Kaunas University of Technology(Swepub:kth)u1ad7nfi (author)
  • Sauer, Stephan P. A.Univ Copenhagen, Dept Chem, DK-2100 Copenhagen O, Denmark.,University of Copenhagen (author)
  • Mikkelsen, Kurt V.Univ Copenhagen, Dept Chem, DK-2100 Copenhagen O, Denmark.,University of Copenhagen (author)
  • Kongsted, JacobUniv Southern Denmark, Dept Phys Chem & Pharm, DK-5230 Odense M, Denmark.,University of Southern Denmark(Swepub:lu)teok-jkn (author)
  • Coriani, SoniaTech Univ Denmark, DTU Chem, DK-2800 Lyngby, Denmark.,Technical University of Denmark (author)
  • Ruud, KennethUiT Arctic Univ Norway, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-9037 Tromso, Norway.,UiT The Arctic University of Norway, Tromsø (author)
  • Helgaker, TrygveUniv Oslo, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-0315 Oslo, Norway.,University of Oslo (author)
  • Jensen, Hans Jorgen Aa.Univ Southern Denmark, Dept Phys Chem & Pharm, DK-5230 Odense M, Denmark.,University of Southern Denmark (author)
  • Norman, PatrickKTH Royal Institute of Technology,KTH,Teoretisk kemi och biologi(Swepub:kth)u1c4e2k0 (author)
  • UiT Arctic Univ Norway, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-9037 Tromso, Norway.UiT The Arctic University of Norway, Tromsø (creator_code:org_t)

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  • In:Journal of Chemical Physics: AIP Publishing152:210021-96061089-7690

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