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Re: Whether the line $solvnt...$end works under control of FireFly?

Alex Granovsky


there is no any $solvnt input group at all, nor it ever was.
Thus, this group does not have any effect at all, nor it had
it in 2007 or 1999... and was (is) silently ignored.
And no documentation on PC GAMESS, PC GAMESS/Firefly, or Firefly
contains any references to it.

Alex Granovsky

On Thu Mar 25 '10 0:47am, Alexandr wrote
>I worked recently over the archive of 2007-8.
>I have found out that the calculations executed under control of FireFly contain in file INPUT a line $solvnt ief=3 solvnt=H2O $end.
>I have recollected that it I tried to model a condition of molecules for which calculation, in the water environment was made.
>Then I still was under the influence of software package Chem3D in which the basic work was carried out by the module CSGamess.exe.
>Now these results were necessary for me, but I do not know, whether interpreted FireFly this line and whether was will make the solvent account.
>Especially, anywhere in listing OUTPUT parametres of this line are not mentioned.
>My questions: whether it is necessary to recalculate these my results duly FireFly?
>Or nevertheless the line $solvnt has been by default executed FireFly?

>With regards,


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