CCL:G: POLYRATE + SOLVENT EFFECTS

["Jorge Ricardo Quintero" <jsaumeth.jorge||gmail.com>]

 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!!!!