Firefly and PC GAMESS-related discussion club

 
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atthar
attharquantum@gmail.com

1. http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C397f033dblT9-8810-394-00.htm
2. http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35ce138fb6Xt-8836-805+00.htm

However, I want to make clear about it.

In first thread, it is said that (for HF system in gas phase, benzene phase and water phase), in gas phase we do not include thermal correction (G total) from vibrational analysis, so we compare directly the electronic energy from gas phase to "free energy" obtained from PCM calculation, in this case in benzena and water. So, solvation free energy = "free energy" in solvent - "free energy" in gas phase without thermal correction from vibrational analysis

in second thread, i conclude that the
Gsoln = Esoln + Gnes + ΔGcorr_gas

Which one is correct?

How if i have another opinion when we want to calculate solvation free energy? My opinion is like this :

solvation free energy = free energy in solvent - free energy in gas phase

Free energy in solvent = Electronic energy in solvent + G total in solvent
where G total in solvent is thermal correction obtained from vibrational analysis in solvent using PCM method

And,

Free energy in gas phase = Electronic energy in gas phase + G total in gas phase
where G total in gas phase is thermal correction obtained from vibrational analysis in gas phase

Can my opinion be accepted?

Thank you very much for your answer and your attention.

Best regards,
atthar