CCL:G: the keyword SMD

[Bahareh honarparvar <bahareh_honarparvar()yahoo.com>]

Dear Wenli,

we don't do
 just SCRF=SMD single point calculation without FREQ!

so in rout
 section of Gaussian program we should do freq calculation the on
 optimized

 structure in solvent and SMD solvation
 model.

First do freq calculation in gas as # Method/basis
 set    freq=noraman  

and get the G value in gas.

Second,do freq calculation in solvent with SMD
 keyword as

# Method/basis set    freq=noraman  scrf=(solvent=water,smd)

and get the
 G value in solvent.

delta G is =G value in solent - G value in gas

About temperature,the default for temperature in Gaussian program is 298 K,however,you can change it.

Hope it helps

Bahareh

---

From: Zork Zou zorkzou!A!gmail.com <owner-chemistry{}ccl.net>
To: "Honarparvar, Honarparvar " <bahareh_honarparvar{}yahoo.com>
Sent: Monday, March 4, 2013 11:05 AM
Subject: CCL:G: the keyword SMD

Dear Bahareh,
 Delta G depends on temperature. If we do just SCRF=SMD single point calculation
 without FREQ, is this correct? Thanks.
 Wenli

On Mon, Feb 25, 2013 at 11:08 AM, Bahareh honarparvar bahareh_honarparvar:-:yahoo.com <owner-chemistry() ccl.net> wrote:

Dear Louanas,

SMD is the keyword you want to use when performing a Self Consistent Reaction Field (SCRF) calculation with G09. This keyword was only made available in this last version of the program and it corresponds to Truhlar's and coworkers solvation model which is recommended by Gaussian itself as the preferred model to calculate Delta G of solvation.

The syntax used is the standard way used in any other Gaussian input files as follows:

# 'route section keywords' SCRF=SMD

Separately, we must either perform a gas phase calculation or use the DoVacuum keyword within the same SCRF input, and then take the energy difference between gas phase and solvated models.

# 'route section keywords' SCRF=(SMD,DoVacuum)

Hope it helps.

Best regards

Bahareh