From owner-chemistry@ccl.net Fri Sep 14 02:50:00 2012
From: "Jean Jules FIFEN julesfifen^-^gmail.com" <owner-chemistry()server.ccl.net>
To: CCL
Subject: CCL:G: POLYRATE + SOLVENT EFFECTS
Message-Id: <-47597-120914024849-20023-QFVkWDEHn2hdPvFzobcALA()server.ccl.net>
X-Original-From: Jean Jules FIFEN <julesfifen]_[gmail.com>
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Date: Fri, 14 Sep 2012 07:48:40 +0100
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Sent to CCL by: Jean Jules FIFEN [julesfifen{}gmail.com]
As you see, do the computations as you suggested would not help to
handle rate constants in solvents. You need to undertake geometry and
frequency computations in solvents. I suggest you to start
solvent-computations from gas phase geometies.

On 13/09/2012, Jorge Ricardo Quintero jsaumeth.jorge-x-gmail.com
<owner-chemistry|*|ccl.net> wrote:
>
> Sent to CCL by: "Jorge Ricardo Quintero" [jsaumeth.jorge#%#gmail.com]
> Dear CCL users,
>
> I'm trying to calculate constant rate using interpolated variational
> transition state theory by mapping (IVTST-M) in conjunction with
> Conventional transition state theory (CVT) with semi-classical tunneling
> (e.g. ZCT and SCT) with polyrate software + Gaussian 09 kit.  Taking
> into account solvent effects, literature suggests to do Single point
> energy calculations using any solvation model at the gas-phase geometry
> (previously optimized) and Gibbs free energy is equal to:
> G(cond) = G(gas) + G(solv).  According to the above, and reading
> polyrate manual,  IVTST-M works constructing a fu31 file which contains
> gradient and hessian info for each point at minimum energy path (MEP)
>
> So, what vibrational contributions should I use: gas-phase or
> condensed phase?
>
> Thanks for your help!!!!>
>
>


-- 
Jules.