From owner-chemistry _-at-_)ccl.net Mon Oct 31 14:26:00 2011 From: "Arne Dieckmann adieckma(_)googlemail.com" To: CCL Subject: CCL:G: Solvent-corrected Gibbs free energies Message-Id: <-45789-111031142446-15736-zAf661SsH3X55gS09N0HhQ{}server.ccl.net> X-Original-From: Arne Dieckmann Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Mon, 31 Oct 2011 11:24:33 -0700 Mime-Version: 1.0 (Apple Message framework v1251.1) Sent to CCL by: Arne Dieckmann [adieckma]=[googlemail.com] Dear Sue, here is a link to the Gaussian 03 User Reference Guide answering your question: http://www.inc.bme.hu/common/g03_man/g_ur/k_scrf.htm You have to use the total free energy in solution with all non-electrostatic terms. Cheers, Arne - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Dr. Arne Dieckmann Houk Research Lab University of California, Los Angeles email: adieckma()googlemail.com On Oct 31, 2011, at 7:12 AM, Sue Lam chsue2004^^^yahoo.com wrote: > Dear Arne, > Thanks for your reply. Sorry for the confusion. > Below is an example from the Gaussian manual. For the output file in Gaussian 03, we could obtain > (1) Total free energy in solution: with all non electrostatic terms > (2) Solvent-phase electronic energies, which is the value associated with SCF(Done) > I am not sure which value I should use if I include the thermal correction to Gibbs free energy from the vibrational frequency calculation. > SCF Done: E(RHF) = -98.569083211 A.U. after 5 cycles > Convg = 0.4249D-05 -V/T = 2.0033 > S**2 = 0.0000 > -------------------------------------------------------------------- > Variational PCM results > ======================= > (a.u.) = -98.568013 > (a.u.) = -98.569083 > Total free energy in solution: > with all non electrostatic terms (a.u.) = -98.573228 > -------------------------------------------------------------------- > (Polarized solute)-Solvent (kcal/mol) = -3.27 > -------------------------------------------------------------------- > Cavitation energy (kcal/mol) = 5.34 > Dispersion energy (kcal/mol) = -3.08 > Repulsion energy (kcal/mol) = 0.34 > Total non electrostatic (kcal/mol) = 2.60 > -------------------------------------------------------------------- > > Best regards, > Sue > > > --- On Mon, 10/31/11, Arne Dieckmann adieckma**googlemail.com wrote: > > >> From: Arne Dieckmann adieckma**googlemail.com > Subject: CCL:G: Solvent-corrected Gibbs free energies > To: "L, Sue " > Date: Monday, October 31, 2011, 12:48 PM > > > > Sent to CCL by: Arne Dieckmann [adieckma###googlemail.com] > Hi Sue, > > the two methods you are describing are exactly the same, as you are only changing the order in which different quantities are added. > > > Cheers, > Arne > > > On Oct 30, 2011, at 9:08 PM, Sue L chsue2004^^yahoo.com wrote: > >> >> Sent to CCL by: "Sue L" [chsue2004]_[yahoo.com] >> Dear CCL users, >> >> Could someone help me with the following question? >> >> If I want to calculate the solvent-corrected Gibbs free energies of the molecules based on the gas-phase optimized geometry usinf gaussian 03. Which of the following methods is more appropriate? >> >>> From the vibrational frequency calculation of the gas-phase optimized structure, I could obtain the thermal correction to Gibbs Free Energy >> >>> From the single-point PCM calculation, I could obtain the total free energy in solution: with all non electrostatic terms as well as solvent-phase electronic energies (The energy value associated with SCF(Done)) >> >> (1) The solvent-corrected Gibbs free energies = the total free energy in solution + thermal correction to Gibbs Free Energy >> >> Or >> >> (2) The solvent-corrected Gibbs free energies = gas-phase Gibbs free energies + (solvent-phase electronic energies - gas-phase electronic energies) >> >> Thank you very much for your kind help. >> >> Best regards, >> Sue--130478739-893504848-1320070366=:1570 > Content-Type: text/html; charset=iso-8859-1 > Content-Transfer-Encoding: quoted-printable > >

Dear Arne, >

Thanks for your reply. Sorry for the confusion. >

Below is an example from the Gaussian manual. For the output file in Gaussian 03, we could obtain >

(1) Total free energy in solution: with all non electrostatic terms   >

(2) Solvent-phase electronic energies, which is the value associated with SCF(Done) >

I am not sure which value I should use if I include the thermal correction to Gibbs free energy from the vibrational frequency calculation. >

SCF Done:  E(RHF) =  -98.569083211     A.U. after    5 cycles >

          Convg  =    0.4249D-05             -V/T =  2.0033 >

          S**2   =   0.0000 >

-------------------------------------------------------------------- >

Variational PCM results >

======================= >

<psi(f)|   H   |psi(f)>                 (a.u.) =     -98.568013 >

<psi(f)|H+V(f)/2|psi(f)>                (a.u.) =     -98.569083 >

Total free energy in solution: >

 with all non electrostatic terms       (a.u.) =     -98.573228 >

-------------------------------------------------------------------- >

(Polarized solute)-Solvent               (kcal/mol) =      -3.27 >

-------------------------------------------------------------------- >

Cavitation energy                        (kcal/mol) =       5.34 >

Dispersion energy                        (kcal/mol) =      -3.08 >

Repulsion energy                         (kcal/mol) =       0.34 >

Total non electrostatic                  (kcal/mol) =       2.60   >

-------------------------------------------------------------------- >

  >

Best regards, >

Sue >

 

--- On Mon, 10/31/11, Arne Dieckmann adieckma**googlemail.com <owner-chemistry::ccl.net> wrote:
>


From: Arne Dieckmann adieckma**googlemail.com <owner-chemistry::ccl.net>
Subject: CCL:G: Solvent-corrected Gibbs free energies
To: "L, Sue " <chsue2004::yahoo.com>
Date: Monday, October 31, 2011, 12:48 PM

>

Sent to CCL by: Arne Dieckmann [adieckma###googlemail.com]
Hi Sue,

the two methods you are describing are exactly the same, as you are only changing the order in which different quantities are added.


Cheers,
Arne


On Oct 30, 2011, at 9:08 PM, Sue L chsue2004^^yahoo.com wrote:

>
> Sent to CCL by: "Sue  L" [chsue2004]_[yahoo.com]
> Dear CCL users,
>
> Could someone help me with the following question?
>
> If I want to calculate the solvent-corrected Gibbs free energies of the molecules based on the gas-phase optimized geometry usinf gaussian 03. Which of the following methods is more appropriate?
>
>> From the vibrational frequency calculation of the gas-phase optimized structure, I could obtain the thermal correction to Gibbs Free Energy
>
>> From the single-point PCM calculation, I could obtain the total free > energy in solution: with all non electrostatic terms as well as solvent-phase electronic energies (The energy value associated with SCF(Done))
>
> (1) The solvent-corrected Gibbs free energies = the total free energy in solution + thermal correction to Gibbs Free Energy
>
> Or
>
> (2) The solvent-corrected Gibbs free energies = gas-phase Gibbs free energies + (solvent-phase electronic energies  - gas-phase electronic energies)
>
> Thank you very much for your kind help.
>
> Best regards,
> Sue>
>


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