These are Mathematica notebooks for the paper on The Journal of Physical Chemistry A, 2014, 118(28), pp 5196-5203. It calculates transfer rate constant from certain output of Q-Chem (see example outout files), using the time-convolutionless master equation (TCLME), and analyze the dominant nuclear motions in transfer (the primary Lanczos modes).
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Mathematica notebooks for the paper of TCLME approach
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