CCL:G: solvent calculation
- From: "Ermias Legg" <ermiaslegg%gmail.com>
- Subject: CCL:G: solvent calculation
- Date: Tue, 6 Mar 2012 03:37:24 -0500
Sent to CCL by: "Ermias Legg" [ermiaslegg{:}gmail.com]
Dear all
If I am to study the thermodynamics of certain organic solvent using DFT in
condensed phase, is it appropriate to optimize the structures in gas phase and
then use implicit solvent calculations or can I simply optimize the structures
in implicit solvent calculations (e.g. using PCM). The package I intend to use
is Gaussian 09. I would be very glad if anyone could point me to relevant
literatures
I thank you for your Help.