dc.date.accessioned | 2020-08-14T18:13:14Z | |
dc.date.available | 2020-08-14T18:13:14Z | |
dc.date.created | 2020-06-06T15:50:40Z | |
dc.date.issued | 2020 | |
dc.identifier.citation | Olsen, Jógvan Magnus Haugaard Reine, Simen Sommerfelt Vahtras, Olav Kjellgren, Erik Reinholdt, Peter Dundas, Karen O.H Li, Xin Cukras, Janusz Ringholm, Magnus Hedegård, Erik Donovan Di Remigio, Roberto List, Nanna H. Faber, Rasmus Tenorio, Bruno Nunes Cabral Bast, Radovan Pedersen, Thomas Bondo Rinkevicius, Zilvinas Sauer, Stephan P. A. Mikkelsen, Kurt V. Kongsted, Jacob Coriani, Sonia Ruud, Kenneth Helgaker, Trygve Jensen, Hans Jørgen Aa. Norman, Patrick . Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. Journal of Chemical Physics. 2020, 152(21) | |
dc.identifier.uri | http://hdl.handle.net/10852/78360 | |
dc.description.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. | |
dc.language | EN | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.title | Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems | |
dc.type | Journal article | |
dc.creator.author | Olsen, Jógvan Magnus Haugaard | |
dc.creator.author | Reine, Simen Sommerfelt | |
dc.creator.author | Vahtras, Olav | |
dc.creator.author | Kjellgren, Erik | |
dc.creator.author | Reinholdt, Peter | |
dc.creator.author | Dundas, Karen O.H | |
dc.creator.author | Li, Xin | |
dc.creator.author | Cukras, Janusz | |
dc.creator.author | Ringholm, Magnus | |
dc.creator.author | Hedegård, Erik Donovan | |
dc.creator.author | Di Remigio, Roberto | |
dc.creator.author | List, Nanna H. | |
dc.creator.author | Faber, Rasmus | |
dc.creator.author | Tenorio, Bruno Nunes Cabral | |
dc.creator.author | Bast, Radovan | |
dc.creator.author | Pedersen, Thomas Bondo | |
dc.creator.author | Rinkevicius, Zilvinas | |
dc.creator.author | Sauer, Stephan P. A. | |
dc.creator.author | Mikkelsen, Kurt V. | |
dc.creator.author | Kongsted, Jacob | |
dc.creator.author | Coriani, Sonia | |
dc.creator.author | Ruud, Kenneth | |
dc.creator.author | Helgaker, Trygve | |
dc.creator.author | Jensen, Hans Jørgen Aa. | |
dc.creator.author | Norman, Patrick | |
cristin.unitcode | 185,15,12,59 | |
cristin.unitname | Teoretisk kjemi | |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 1 | |
dc.identifier.cristin | 1814185 | |
dc.identifier.bibliographiccitation | info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal of Chemical Physics&rft.volume=152&rft.spage=&rft.date=2020 | |
dc.identifier.jtitle | Journal of Chemical Physics | |
dc.identifier.volume | 152 | |
dc.identifier.issue | 21 | |
dc.identifier.doi | https://doi.org/10.1063/1.5144298 | |
dc.identifier.urn | URN:NBN:no-81474 | |
dc.type.document | Tidsskriftartikkel | |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 0021-9606 | |
dc.identifier.fulltext | Fulltext https://www.duo.uio.no/bitstream/handle/10852/78360/2/Olsen%2Bet%2Bal.%2B-%2B2020%2B-%2BDalton%2BProject%2BA%2BPython%2Bplatform%2Bfor%2Bmolecular-%2Band%2Belectronic-structure%2Bsimulations%2Bof%2Bcomplex%2Bsystems.pdf | |
dc.type.version | PublishedVersion | |
cristin.articleid | 214115 | |
dc.relation.project | NOTUR/NORSTORE/NN4654K | |
dc.relation.project | NFR/231571 | |
dc.relation.project | NFR/274918 | |
dc.relation.project | NFR/262695 | |
dc.relation.project | NFR/261873 | |
dc.relation.project | NFR/250743 | |