Water spectra molecular modeling

The COSMO solvent model has been used to simulate the influence of water on the electronic spectrum of A -methylacetamide [81], and the results was compared with the results of molecular dynamics simulations (where the electronic spectrum were calculated as an average over 90 snapshots from MD simulations). Most of the hydration effects were found to come from the first solvation shell hydrogen-bonded water molecules, and the continuum model does not properly account for these effects. The rotatory strengths were not calculated directly in ref. [81]. However, the results were used to model ECD spectra of peptides via the coupled oscillator model, with satisfactory result. 

Localized orbitals have also been used as a tool to extract the infrared spectrum of a solute in solution [194,195,202] or to decompose the IR spetrum in intramolecular and intermolecular contributions [202]. Model electrostatics of solute molecules was also based on localized orbitals [242, 243], not only at the dipolar level [244]. As an extension we also defined molecular states from localized orbitals to study the electronic states of liquid water [245], or of solvated ions [47]. It is also possible to perform CP-MD propagating the Wannier orbitals, by constraining the Kohn-Sham orbitals to stay in a Wannier gauge [246]. 

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