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Is TOTAL FREE ENERGY IN SOLVENT (in a PCM energy calculation run output) really total?

Tatiana Alieva
vishnevoe00@list.ru


Hallo to all once more,

The question in the title was vague for me all the time. I've failed to find a clear answer in the firefly documentation.
1) Does TOTAL FREE ENERGY IN SOLVENT include entropy contribution of a solute?

And
2) Why in e.g. MP2 energy calculation  FREE ENERGY IN SOLVENT =  E(0), not =E(MP2) from RHF-MP2 ENERGY CALCULATION?

Perhaps, It would be a good thing if the contributions to the TOTAL FREE ENERGY IN SOLVENT were explicitly documented in the Firefly manual... If this term really doesn't include the entropy contribution from the solute, then better write down this explicitly.

I will be grateful for your answer.
Tatiana

[ This message was edited on Thu Mar 13 '14 at 3:58pm by the author ]


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