CCL:G: POLYRATE + SOLVENT EFFECTS

[Jean Jules FIFEN <julesfifen]_[gmail.com>]

 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.