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dc.contributor.authorOlsen, Jógvan Magnus Haugaard
dc.contributor.authorReine, Simen Sommerfelt
dc.contributor.authorVahtras, Olav
dc.contributor.authorKjellgren, Erik
dc.contributor.authorReinholdt, Peter
dc.contributor.authorDundas, Karen O.H
dc.contributor.authorLi, Xin
dc.contributor.authorCukras, Janusz
dc.contributor.authorRingholm, Magnus
dc.contributor.authorHedegård, Erik Donovan
dc.contributor.authorDi Remigio, Roberto
dc.contributor.authorList, Nanna H.
dc.contributor.authorFaber, Rasmus
dc.contributor.authorTenorio, Bruno Nunes Cabral
dc.contributor.authorBast, Radovan
dc.contributor.authorPedersen, Thomas Bondo
dc.contributor.authorRinkevicius, Zilvinas
dc.contributor.authorSauer, Stephan P. A.
dc.contributor.authorMikkelsen, Kurt V.
dc.contributor.authorKongsted, Jacob
dc.contributor.authorCoriani, Sonia
dc.contributor.authorRuud, Kenneth
dc.contributor.authorHelgaker, Trygve
dc.contributor.authorJensen, Hans Jørgen Aa.
dc.contributor.authorNorman, Patrick
dc.date.accessioned2020-06-16T11:30:31Z
dc.date.available2020-06-16T11:30:31Z
dc.date.issued2020-06-05
dc.description.abstractThe <i>Dalton Project</i> 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.en_US
dc.identifier.citationOlsen JMH, Reine SS, Vahtras O, Kjellgren, Reinholdt P, Dundas KOH, Li X, Cukras J, Ringholm M, Hedegård ED, Di Remigio RDR, List NH, Faber R, Tenorio, Bast R, Pedersen TB, Rinkevicius Z, Sauer SPA, Mikkelsen KV, Kongsted J, Coriani S, Ruud K, Helgaker T, Jensen HJA, Norman P. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. Journal of Chemical Physics. 2020;152(21)en_US
dc.identifier.cristinIDFRIDAID 1814185
dc.identifier.doi10.1063/1.5144298
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.urihttps://hdl.handle.net/10037/18566
dc.language.isoengen_US
dc.publisherAIP Publishingen_US
dc.relation.ispartofDundas, K.O.H.M. (2021). Vibrational spectroscopy beyond the harmonic approximation with the Polarizable Embedding model. (Doctoral thesis). <a href=https://hdl.handle.net/10037/20569>https://hdl.handle.net/10037/20569</a>.
dc.relation.journalJournal of Chemical Physics
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/FRINATEK/250743/Norway/New Dimensions in Theoretical Multiphoton Spectroscopy//en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/FRINATEK/261873/Norway/Stochastic Methods for Molecular Chiroptical Properties//en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/FRINATEK/274918/Norway/Response theory for advanced spectroscopic experiments//en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/SFF/262695/Norway/Hylleraas Centre for Quantum Molecular Sciences//en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/FRINATEK/231571/Norway/Hydrogen bond strengths for large molecules by local magnetically induced currents//en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/745967/EU/Addressing metalloenzymes for clean energy production with advanced embedding schemes and quantum mechanical methods/MetEmbed/en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/765739/EU/Training network for COmputational Spectroscopy In Natural sciences and Engineering/COSINE/en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/FP7/279619/EU/Theoretical multiphoton spectroscopy for understanding surfaces and interfaces/SURFSPEC/en_US
dc.relation.urihttp://aip.scitation.org/doi/10.1063/1.5144298
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2020 The Author(s)en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444en_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444en_US
dc.titleDalton Project: A Python platform for molecular- and electronic-structure simulations of complex systemsen_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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