Strictly speaking, my
answer here if you are Gaussian user:
Actually, there is no standard approach for solvent
mixtures to you
use it directly in Gaussian03/09. A good suggestion is to define the
solvent parameters as a linear combination of the solvents in the proportions of
the mixture. So for toluene:water in a 4:1 mix use 4/5
of the toluene values plus 1/5 of the water values.
It is recommended to
use the SCRF=SMD approach here
but that is not recommended for properties other than solvation free energy. It
may be give
satisfied results in the case of geometry optimization or energetic
properties.
It is especially not recommended for derivative properties because the cavity
for the SCRF=SMD model has a number of continuity issues. So for the
default SCRF=IEFPCM model with the smooth
cavity you mainly need the dielectric and epsinf. You would specified EPS
& EPSInf
in the SCRF input section after the blank line which terminates the structure
input and the route will have
%chk=mychk
# SCRF=(Solvent=Generic,Read)
title
structure
SolventName=Mixture
EPS=(Add the value of linear combination of both solvents)
EpsInf=(Add
the value of linear combination of both solvents)
Worth
trying, Regards, Morad
From: Zeynep Pinar
p_catastrophe(~)hotmail.com <owner-chemistry.:.ccl.net> To: "El-Hendawy, Morad Metwally "
<m80elhendawy.:.yahoo.com> Sent: Wednesday, April 25, 2012 11:37 AM Subject: CCL: Solvent mixtures
Sent to CCL by: "Zeynep Pinar" [p_catastrophe],[http://hotmail.com">hotmail.com] Hello,
Can
anyone please suggest me how to make a single point calculation in a two
solvents mixture environment; namely toluene:water (ratio=4:1) ?
Best
regards.
-= This is automatically added to each message by the
mailing script =- To recover the email address of the author of the message,
please change the strange characters on the top line to the .:. sign. You can
also