Firefly and PC GAMESS-related discussion club

 
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Alex Granovsky
gran@classic.chem.msu.su

>many thanks for your help and reading the forum in details. It's your great favor.

You are welcome.

>yes, it has such terms since if I understand well it was proposed by FF to calculate free energy in gas then compare it with the free energy of the system in solvent.

> NOTE THAT THE FREE ENERGY IN GAS PHASE IS NOT EQUAL TO
> THE -INTERNAL ENERGY IN SOLVENT- WHICH WAS USED TO COMPUTE
> VARIOUS QUANTITIES AND CONTRIBUTIONS ABOVE. THIS MEANS
> THAT YOU NEED TO PERFORM SEPARATE GAS-PHASE CALCULATIONS
> TO COMPUTE FREE ENERGY IN GAS PHASE AND GET ENERGY CHANGE
> WHEN GOING FROM THE GAS PHASE TO SOLUTION
>

>yes it seems that the free energy in solvent doesn't contain translational, rotational, and vibrational terms of Gibbs free energy. So the question that is arising from that is why we do call it free energy and why FF does propose to calculate free energy in gaseous state. Is that free energy something else ?
>


Many thanks for reporting this problem. I have changed the text
of this message to be more correct. Actually the words "FREE ENERGY"
should be replaced by just "ENERGY" or "INTERNAL ENERGY". Now the
message is:

 NOTE THAT THE ENERGY IN GAS PHASE IS NOT EQUAL TO
 THE -INTERNAL ENERGY IN SOLVENT- WHICH WAS USED TO COMPUTE
 VARIOUS QUANTITIES AND CONTRIBUTIONS ABOVE. THIS MEANS
 THAT YOU NEED TO PERFORM SEPARATE GAS-PHASE CALCULATIONS
 TO COMPUTE ENERGY IN GAS PHASE AND GET ENERGY CHANGE
 WHEN GOING FROM THE GAS PHASE TO SOLUTION

I'm sorry for any confusion or misunderstanding the old message could
cause.

Kind regards,
Alex

>
>
>Sincerely Yours,
>David
>