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Whether the line $solvnt...$end works under control of FireFly?
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?
Thu Mar 25 '10 0:47am
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