• Vibrational spectroscopy beyond the harmonic approximation with the Polarizable Embedding model 

      Dundas, Karen Oda Hjorth Minde (Doctoral thesis; Doktorgradsavhandling, 2021-02-23)
      In order to efficiently and accurately calculate vibrational properties for solvated systems, a theoretical framework for combining response theory with the Polarizable Embedding model (PE) has been derived and implemented, and is presented in this thesis. An open-ended recursive formalism is utilized through the implementation in OpenRSP, allowing energy-derivatives to be calculated analytically ...