# CCL:G: POLYRATE + SOLVENT EFFECTS

*From*: "Jorge Ricardo Quintero"
<jsaumeth.jorge%gmail.com>
*Subject*: CCL:G: POLYRATE + SOLVENT EFFECTS
*Date*: Thu, 13 Sep 2012 11:51:11 -0400

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!!!!