Application of the mixed time-averaging semiclassical initial value representation method to complex molecular spectra.
Buchholz M, Grossmann F, Ceotto M.
Buchholz M, et al. Among authors: grossmann f.
J Chem Phys. 2017 Oct 28;147(16):164110. doi: 10.1063/1.4998510.
J Chem Phys. 2017.
PMID: 29096490
Free article.
The recently introduced mixed time-averaging semiclassical initial value representation of the 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 …
The recently introduced mixed time-averaging semiclassical initial value representation of the molecular dynamics method for spectroscopic c …