Title: Application of the Mixed Time-averaging Semiclassical Initial Value Representation method to Complex Molecular Spectra,
Abstract: The recently introduced mixed time-averaging semiclassical initial value
representation molecular dynamics method for spectroscopic calculations [M.
Buchholz, F. Grossmann, and M. Ceotto, J. Chem. Phys. 144, 094102 (2016)] is
applied to systems with up to 61 dimensions, ruled by a condensed phase
Caldeira-Leggett model potential. By calculating the ground state as well as
the first few excited states of the system Morse oscillator, changes of both
the harmonic frequency and the anharmonicity are determined. The method
faithfully reproduces blueshift and redshift effects and the importance of the
counter term, as previously suggested by other methods. Differently from
previous methods, the present semiclassical method does not take advantage of
the specific form of the potential and it can represent a practical tool that
opens the route to direct ab initio semiclassical simulation of condensed phase
systems.