Browsing Kjemisk institutt by Author "Olsen, Jógvan Magnus Haugaard"

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  • Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems 
    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 (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    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 ...
  • Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model 
    Dundas, Karen Oda Hjorth Minde; Beerepoot, Maarten T. P.; Ringholm, Magnus; Reine, Simen Sommerfelt; Bast, Radovan; List, Nanna Holmgaard; Kongsted, Jacob; Ruud, Kenneth; Olsen, Jógvan Magnus Haugaard (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)
    We present a fully analytic approach to calculate infrared (IR) and Raman spectra of molecules embedded in complex molecular environments modeled using the fragment-based polarizable embedding (PE) model. We provide the ...
  • Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC 
    Kirsch, Till; Olsen, Jógvan Magnus Haugaard; Bolnykh, Viacheslav; Meloni, Simone; Ippoliti, Emiliano; Rothlisberger, Ursula; Cascella, Michele; Gauss, Jürgen (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2022)
    We present an interface of the wavefunction-based quantum chemical software CFOUR to the multiscale modeling framework MiMiC. Electrostatic embedding of the quantum mechanical (QM) part is achieved by analytic evaluation ...