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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
UiT Arctic Univ Norway, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-9037 Tromso, Norway..ORCID iD: 0000-0001-7487-944X
Univ Oslo, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-0315 Oslo, Norway..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-9123-8174
Univ Southern Denmark, Dept Phys Chem & Pharm, DK-5230 Odense M, Denmark..
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2020 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 152, no 21Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AIP Publishing , 2020. Vol. 152, no 21
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-277974DOI: 10.1063/1.5144298ISI: 000540678200007PubMedID: 32505165Scopus ID: 2-s2.0-85086286606OAI: oai:DiVA.org:kth-277974DiVA, id: diva2:1451359
Note

QC 20200702

Available from: 2020-07-02 Created: 2020-07-02 Last updated: 2024-03-18Bibliographically approved

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Vahtras, OlavLi, XinRingholm, MagnusRinkevicius, ZilvinasNorman, Patrick

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Olsen, Jogvan Magnus HaugaardVahtras, OlavReinholdt, PeterDundas, Karen Oda HjorthLi, XinRingholm, MagnusTenorio, Bruno Nunes CabralRinkevicius, ZilvinasKongsted, JacobCoriani, SoniaNorman, Patrick
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