Application of the Mixed Time-averaging Semiclassical Initial Value Representation method to Complex Molecular Spectra

摘要: 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 61 dimensions, ruled by a condensed phase Caldeira-Leggett model potential. By calculating the ground state as well first few excited states of system Morse oscillator, changes both harmonic frequency anharmonicity are determined. faithfully reproduces blueshift redshift effects importance counter term, previously suggested other methods. Differently from previous methods, present does not take advantage specific form potential it can represent practical tool that opens route direct ab initio simulation systems.