TWOSTATE, a resonance Raman excitation profile and absorption spectrum simulator
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下载链接:
https://datadryad.org/dataset/doi:10.6071/M32Q0X
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资源简介:
This Fortran code calculates resonance Raman and absorption spectra using
the time-dependent wavepacket method with two excited electronic states
for a molecule with up to 30 vibronically active vibrations. The ground
and excited state vibrational frequencies may be different and coordinate
dependence of the electronic transition moment may be included in any
number of modes, but the ground and excited state normal modes are assumed
to be parallel (no Duschinsky rotation). Up to three of the vibrational
modes may be thermally populated in the initial state up to n = 2. It uses
Mukamel's Brownian oscillator model for the solvent induced
broadening in the overdamped limit. All deltas and dudqs are in ground
state dimensionless coordinates.
提供机构:
Dryad
创建时间:
2017-09-06



