Browsing Kjemisk institutt by Author "Ippoliti, Emiliano"

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  • 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 ...