Tatiana Alieva
vishnevoe00@list.ru
I really do appreciate your comments!
Tatiana
On Sat Mar 15 '14 6:21pm, Alex Granovsky wrote
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>Dear Tatiana,
>> Is it the case for Firefly too? So that to get the solution-phase
>> free energy the thermal correction to the free energy of the solute
>> in the gas has to be added to Firefly's TOTAL FREE ENERGY IN
>> SOLVENT?
>You are right in that the "total free energy" is used mainly due to
>historical reasons. Be careful here though as explained in this thread:
>http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8817-20+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8817-20+00.htm
>
>
>As to Eq. 4, note not everybody agree with Klamt. For instance,
>my view is that their Eq. 4. is not correct either and that the
>following:
>> "any noncanceling differences in the thermal contributions in the
>> two phases (e.g., entropic changes associated with structural
>> reorganization of the solvent)are indirectly incorporated into
>> (Esoln + Gnes) through parametrization of eq 3 to reproduce
>> experimental solvation free energie".
>is just a speculation, especially for D-PCM.
>Kind regards,
>Alex Granovsky