CCL:G: Solvent mixtures

Hi Zeynep  Pinar
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

# SCRF=(Solvent=Generic,Read)
EPS=(Add the value of linear combination of both solvents)
EpsInf=(Add the value of linear combination of both solvents)

Worth trying,

From: Zeynep Pinar p_catastrophe(~) <>
To: "El-Hendawy, Morad Metwally " <>
Sent: Wednesday, April 25, 2012 11:37 AM
Subject: CCL: Solvent mixtures

Sent to CCL by: "Zeynep  Pinar" [p_catastrophe],[">]

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.

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