Browsing Kjemisk institutt by Author "Heilemann Myhre, Rolf"
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Høyvik, Ida-Marie; Heilemann Myhre, Rolf; Koch, Henrik (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)In this article, we present a black-box approach for the selection of orbital spaces when computing core excitation energies in the multilevel coupled cluster (MLCC) framework. Information available from the lower level ...
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Heilemann Myhre, Rolf (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant, resulting in errors when modelling properties like optical ...
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Heilemann Myhre, Rolf; Wolf, Thomas J.A.; Cheng, Lan; Nandi, Saikat; Coriani, Sonia; Gühr, Marcus; Koch, Henrik (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)The high resolution near edge X-ray absorption fine structure spectrum of nitrogen displays the vibrational structure of the core-excited states. This makes nitrogen well suited for assessing the accuracy of different ...