fragment-namd result

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佐藤紅介

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Sep 13, 2017, 4:26:21 AM9/13/17
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I did the tutorial of fragment-namd and found the timescale of electronic transfer is around 30fs under no decoherence effects. In the paper, http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00955 , however, the timescale is around 200fs, which is larger than the result of the tutorial.
I didn't modify the default conditions of the script; so they seems to be epual.
Do I have to modify the script in order to reproduce the results in the paper?

note:
The results discussed are with adiabatic basis and obtained by MSSH algorithm.

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