[DFTB-Plus-User] about total energy

[王翠红]

Hello everyone,

     I have a question about the Total energy, what is the meaning of total energy? Is it the free energy or the potential energy? If it is the free energy, assuming no change in temperature (T) and volume, the change in free energy is given by delG = delH - T.delS, where delH is equivalent to the change in internal energy, and delS represents the entropic change in the system. Is it only considered the delH?

Thank you very much.

Best,

Cuihong
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