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Dalton Project :
Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems
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- Olsen, Jogvan Magnus Haugaard (author)
- UiT Arctic Univ Norway, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-9037 Tromso, Norway.,UiT The Arctic University of Norway, Tromsø
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- Reine, Simen (author)
- Univ Oslo, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-0315 Oslo, Norway.,University of Oslo
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- Vahtras, Olav (author)
- KTH Royal Institute of Technology,KTH,Teoretisk kemi och biologi
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- Kjellgren, Erik (author)
- Univ Southern Denmark, Dept Phys Chem & Pharm, DK-5230 Odense M, Denmark.,University of Southern Denmark
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- Reinholdt, Peter (author)
- Univ Southern Denmark, Dept Phys Chem & Pharm, DK-5230 Odense M, Denmark.,University of Southern Denmark
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- Dundas, Karen Oda Hjorth (author)
- UiT Arctic Univ Norway, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-9037 Tromso, Norway.,UiT The Arctic University of Norway, Tromsø
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- Li, Xin (author)
- KTH Royal Institute of Technology,KTH,Teoretisk kemi och biologi
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- Cukras, Janusz (author)
- Univ Warsaw, Dept Chem, PL-02093 Warsaw, Poland.,University of Warsaw
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- Ringholm, Magnus (author)
- KTH,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
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- Hedegård, Erik D. (author)
- 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
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- Di Remigio, Roberto (author)
- UiT Arctic Univ Norway, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-9037 Tromso, Norway.,UiT The Arctic University of Norway, Tromsø
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- List, Nanna H. (author)
- 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
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- Faber, Rasmus (author)
- Tech Univ Denmark, DTU Chem, DK-2800 Lyngby, Denmark.,Technical University of Denmark
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- Tenorio, Bruno Nunes Cabral (author)
- Tech Univ Denmark, DTU Chem, DK-2800 Lyngby, Denmark.,Technical University of Denmark
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- Bast, Radovan (author)
- UiT Arctic Univ Norway, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-9037 Tromso, Norway.,UiT The Arctic University of Norway, Tromsø
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- Pedersen, Thomas Bondo (author)
- Univ Oslo, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-0315 Oslo, Norway.,University of Oslo
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- Rinkevicius, Zilvinas (author)
- KTH 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
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- Sauer, Stephan P. A. (author)
- Univ Copenhagen, Dept Chem, DK-2100 Copenhagen O, Denmark.,University of Copenhagen
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- Mikkelsen, Kurt V. (author)
- Univ Copenhagen, Dept Chem, DK-2100 Copenhagen O, Denmark.,University of Copenhagen
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- Kongsted, Jacob (author)
- Univ Southern Denmark, Dept Phys Chem & Pharm, DK-5230 Odense M, Denmark.,University of Southern Denmark
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- Coriani, Sonia (author)
- Tech Univ Denmark, DTU Chem, DK-2800 Lyngby, Denmark.,Technical University of Denmark
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- Ruud, Kenneth (author)
- UiT Arctic Univ Norway, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-9037 Tromso, Norway.,UiT The Arctic University of Norway, Tromsø
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- Helgaker, Trygve (author)
- Univ Oslo, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-0315 Oslo, Norway.,University of Oslo
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- Jensen, Hans Jorgen Aa. (author)
- Univ Southern Denmark, Dept Phys Chem & Pharm, DK-5230 Odense M, Denmark.,University of Southern Denmark
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- Norman, Patrick (author)
- KTH Royal Institute of Technology,KTH,Teoretisk kemi och biologi
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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)
- AIP Publishing, 2020
- 2020
- English.
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In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 152:21
- Related links:
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http://dx.doi.org/10... (free)
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Abstract
Subject headings
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- 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
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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To the university's database
- By the author/editor
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Olsen, Jogvan Ma ...
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Reine, Simen
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Vahtras, Olav
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Kjellgren, Erik
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Reinholdt, Peter
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Dundas, Karen Od ...
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show more...
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Li, Xin
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Cukras, Janusz
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Ringholm, Magnus
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Hedegård, Erik D ...
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Di Remigio, Robe ...
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List, Nanna H.
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Faber, Rasmus
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Tenorio, Bruno N ...
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Bast, Radovan
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Pedersen, Thomas ...
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Rinkevicius, Zil ...
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Sauer, Stephan P ...
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Mikkelsen, Kurt ...
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Kongsted, Jacob
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Coriani, Sonia
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Ruud, Kenneth
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Helgaker, Trygve
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Jensen, Hans Jor ...
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Norman, Patrick
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Theoretical Chem ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Physical Chemist ...
- Articles in the publication
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Journal of Chemi ...
- By the university
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Royal Institute of Technology
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Lund University