mismatch of total energy and final free energy for (TS->0)

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robinz...@gmail.com

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Jan 21, 2022, 2:57:49 AM1/21/22
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Dear all,
    in the explanation, what I understood is:
    Total energy + Electronic entropic energy = Free energy with TS not 0, then use  extrapolation for TS ->0 to get  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.)

   However, in numerical, it is not the case if you check the numbers in the example output.
 The question is, what does the TS(entropic term) -> 0 mean here? directly set TS = 0 or use any special extrapolation technique?


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