-I have been using spherical harmonics in both programs. Gaussian uses= them by default, and I have ensured their use in GAMESS with "ISPHER= =3D+1" keyword. The number of cartesian basis fuinctions is the same;<= /div>

-Gaussian manual states that default grid uses 75 radial shells and 30= 2 angular points/shell. I have been using the same grid in GAMESS thanks to= "NRAD=3D75" and =A0"NLEB=3D302" keywords. I also suspe= cted that grid handling might be implemented differently in both programs, = therefore I tried some "super-ultra-extra-fine" grid with 250 rad= ial shells and 974 angular points/shell (using "Int(Grid=3D250974)&quo= t; keyword in Gaussian). Unluckily, the energy difference remained within t= he same order of magnitude as it was with former grid;

-The relative energies are still different. If you compare e.g. differ= ent geometries of the same molecule, or activation energies, the error is s= till 10^(-4) hartree.

I would agree with Soren - t= here must be some "hidden" adjustable parameters, but I have no i= dea which one can cause these differences. I still hope it is possible to g= et the same results using both programs.=A0

Kind regards,

Piotr

On Tue, May 25, 2010 at 12:50= AM, Piotr Nowak piotrnowak!^!student.uw.edu.pl <owner-chemistry|ccl.net> wrote:

Sent to CCL by: "Piotr =A0Nowak" [piotrnowak~!~student.uw.edu.pl]
Dear CCL users,

I'm trying to reproduce single point energy obtained with Gaussian 03 u= sing
GAMESS US. Hartree-Fock energy is almost exactly the same e.g.
Gaussian: -1849.26414782
GAMESS: =A0 -1849.2641478646

Unfortunately my attempts to get the same results using DFT failed. The
energy differences between both programs are unreasonably huge. Here are so= me
examples of results for different functionals (the same case as above-
mentioned HF example):
M05-2X
Gaussian: -1855.79754118
GAMESS: =A0 -1855.7976587495
SVWN5
Gaussian: -1845.45112047
GAMESS: =A0 -1845.4510666810
Slater (also known as Dirac, one of the simplest LDA functionals, so I'= m sure
it has the same definition in both programs)
Gaussian: -1833.20351470
GAMESS: =A0 -1833.2034704727

I have done those calculations using the same grid, using tight convergence=
criteria. I've found out that Gaussian uses slightly different cc-pVDZ = basis
set than the one present in Basis Set Exchange, but using this basis set wi= th
GAMESS has left the results unchanged. I have also tried different guesses,=
and SCF algorithms, but without success.

Here are keywords used in inputs for above calculations.
Gaussian:
#p m05/cc-pvdz nosymm iop(6/7=3D3) scf=3Dtight

GAMESS:
=A0$BASIS EXTFIL=3D.TRUE. GBASIS=3DCCPVDZGN $END
=A0$CONTRL ISPHER=3D+1 SCFTYP=3DRHF RUNTYP=3DENERGY DFTTYP=3DM05 $END
=A0$SYSTEM PARALL=3D.TRUE. MWORDS=3D200 $END
=A0$SCF DIRSCF=3D.TRUE. DIIS=3D.TRUE. $END
=A0$DFT NRAD=3D75 NLEB=3D302 $END

I would appreciate any kind of help.
Best regards,
Piotr Nowak

-=3D This is automatically added to each message by the mailing script =3D-=
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--0015174c1c22402f9504876ed505-- From owner-chemistry@ccl.net Tue May 25 17:22:00 2010 From: "Jeff Woodford jwoodfor-$-eou.edu" To: CCL Subject: CCL:G: Different single-point DFT energy between GAMESS and Gaussian Message-Id: <-41963-100525170453-3365-ND5QMa9A0JucFBORaK/eFA^_^server.ccl.net> X-Original-From: "Jeff Woodford" Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 25 May 2010 14:04:50 -0700 MIME-Version: 1.0 Sent to CCL by: "Jeff Woodford" [jwoodfor(_)eou.edu] Just a few thoughts: Does your system have transition metals in it? The cc-pVDZ basis set is defined a little bit differently for the transition metals in GAMESS = than in Gaussian, I think, there is an additional d function in one or the other = (I forget). Does your molecule have a very large number of atoms? If so = then small differences in the stored basis sets for each one may accumulate. = Try inputting manually the basis set for one directly into the other. = That's all I can suggest. Good luck! -Jeff Jeffrey N. Woodford Associate Professor of Chemistry Eastern Oregon University Tel: 541-962-3321 Fax: 541-962-3873 ________________________________________ > From: owner-chemistry+jwoodfor=3D=3Deou.edu]*[ccl.net [mailto:owner-chemistry+jwoodfor=3D=3Deou.edu]*[ccl.net] On Behalf Of = Piotr Nowak piotrnowak[*]student.uw.edu.pl Sent: Tuesday, May 25, 2010 10:53 AM To: Woodford, Jeffrey N Subject: CCL:G: Different single-point DFT energy between GAMESS and Gaussian First of all, thanks everyone for response. Some questions and = suggestions appeared; I'll try to answer them briefly: -I've been using exactly the same structures for the single point energy calculations; -I have been using spherical harmonics in both programs. Gaussian uses = them by default, and I have ensured their use in GAMESS with "ISPHER=3D+1" = keyword. The number of cartesian basis fuinctions is the same; -Gaussian manual states that default grid uses 75 radial shells and 302 angular points/shell. I have been using the same grid in GAMESS thanks = to "NRAD=3D75" and =A0"NLEB=3D302" keywords. I also suspected that grid = handling might be implemented differently in both programs, therefore I tried = some "super-ultra-extra-fine" grid with 250 radial shells and 974 angular points/shell (using "Int(Grid=3D250974)" keyword in Gaussian). = Unluckily, the energy difference remained within the same order of magnitude as it was = with former grid; -The relative energies are still different. If you compare e.g. = different geometries of the same molecule, or activation energies, the error is = still 10^(-4) hartree. I would agree with Soren - there must be some "hidden" adjustable parameters, but I have no idea which one can cause these differences. I still hope it is possible to get the same results using both = programs.=A0 Kind regards, Piotr On Tue, May 25, 2010 at 12:50 AM, Piotr Nowak = piotrnowak!^!student.uw.edu.pl wrote: Sent to CCL by: "Piotr =A0Nowak" [piotrnowak~!~student.uw.edu.pl] Dear CCL users, I'm trying to reproduce single point energy obtained with Gaussian 03 = using GAMESS US. Hartree-Fock energy is almost exactly the same e.g. Gaussian: -1849.26414782 GAMESS: =A0 -1849.2641478646 Unfortunately my attempts to get the same results using DFT failed. The energy differences between both programs are unreasonably huge. Here are some examples of results for different functionals (the same case as above- mentioned HF example): M05-2X Gaussian: -1855.79754118 GAMESS: =A0 -1855.7976587495 SVWN5 Gaussian: -1845.45112047 GAMESS: =A0 -1845.4510666810 Slater (also known as Dirac, one of the simplest LDA functionals, so I'm sure it has the same definition in both programs) Gaussian: -1833.20351470 GAMESS: =A0 -1833.2034704727 I have done those calculations using the same grid, using tight = convergence criteria. I've found out that Gaussian uses slightly different cc-pVDZ = basis set than the one present in Basis Set Exchange, but using this basis set with GAMESS has left the results unchanged. I have also tried different = guesses, and SCF algorithms, but without success. Here are keywords used in inputs for above calculations. Gaussian: #p m05/cc-pvdz nosymm iop(6/7=3D3) scf=3Dtight GAMESS: =A0$BASIS EXTFIL=3D.TRUE. GBASIS=3DCCPVDZGN $END =A0$CONTRL ISPHER=3D+1 SCFTYP=3DRHF RUNTYP=3DENERGY DFTTYP=3DM05 $END =A0$SYSTEM PARALL=3D.TRUE. MWORDS=3D200 $END =A0$SCF DIRSCF=3D.TRUE. DIIS=3D.TRUE. $END =A0$DFT NRAD=3D75 NLEB=3D302 $END I would appreciate any kind of help. Best regards, Piotr Nowak -=3D This is automatically added to each message by the mailing script = =3D-
To: CCL Subject: CCL: Free Energy of Solvation Message-Id: <-41964-100525181624-10358-3FvgNqjGV8kYCqwSpvU7Tg_-_server.ccl.net> X-Original-From: Axel Content-Type: multipart/alternative; boundary=0016367fae73d246740487727f82 Date: Wed, 26 May 2010 00:15:47 +0200 MIME-Version: 1.0 Sent to CCL by: Axel [axbchb%%gmail.com] --0016367fae73d246740487727f82 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Sayan, I think you can find a detailed view of the Free Energy of Solvation prediction methods currently available in a special issue of the Journal of Computer-Aided Molecular Design. It's the Volume 24, Number 4 / April, 2010= . Hope this helps, AXEL 2010/5/23 Sayan Mondal sayanmondal.ncbs^^gmail.com > Hi, > Can any one tell me the procedure of computing free energy of solvation o= f > any molecule using ab initio methods. Please tell which energies to > calculate and which one has to be subtracted from what ? > > Can comparison of free energy of solvation be used to comment on tautomer= ic > equilibrium of any molecule (organic) ? > > > thanks > sayan > > > --=20 Axel Bidon-Chanal Badia Departament de Fisicoqu=EDmica Facultat de Farm=E0cia Universitat de Barcelona Av. Joan XXII s/n, 08028 Barcelona Spain --0016367fae73d246740487727f82 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Sayan,

I think you can find a detailed view of the = Free Energy of Solvation prediction methods currently available in a specia= l issue of the Journal of Computer-Aided Molecular Design. It's the Vol= ume 24, Number 4 / April, 2010.

Hope this helps,

AXEL

2010/5/23 Sayan Mondal sayanmondal.ncbs^^gmail.com <owner-chemistry#%#ccl.net>

Hi,
Can any one tell me the procedure of = computing free energy of solvation of any molecule using ab initio methods.= Please tell which energies to calculate and which one has to be subtracted= from what ?

Can comparison of free energy of solvation be used to comment on tautom= eric equilibrium of any molecule (organic) ?

thanks
sayan=A0

--
Axel Bidon-Chanal Badia=
Departament de Fisicoqu=EDmica
Facultat de Farm=E0cia
Universitat= de Barcelona
Av. Joan XXII s/n,
08028 Barcelona
Spain

--0016367fae73d246740487727f82-- From owner-chemistry@ccl.net Tue May 25 21:02:00 2010 From: "Gustavo Mercier gamercier+/-yahoo.com" To: CCL Subject: CCL:G: Different single-point DFT energy between GAMESS and Gaussian Message-Id: <-41965-100525183244-26143-IjGPtZdnRh5hn9Pq31LHhA_-_server.ccl.net> X-Original-From: Gustavo Mercier Content-Type: multipart/alternative; boundary="0-49476537-1274826744=:33717" Date: Tue, 25 May 2010 15:32:24 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Gustavo Mercier [gamercier ~ yahoo.com] --0-49476537-1274826744=:33717 Content-Type: text/plain; charset=us-ascii Hi! In addition to the many suggestions that you have received I would add: 1. GAMESS direct scf has several short cuts. Look at the control keyword group for this. I would get rid of it for both programs. 2. DIIS also has adjustable parameters, including how much 'history' you keep. 3. With large basis sets there may be some linear dependencies and the programs may automatically make changes in the basis set. Check your output. Review the GAMESS documentation and check out the fine print. Look at the file "refs.pdf", for example. The developers have made a variety of choices in the implementation of different algorithms and they may tell you that their choices may result in small differences. However, these can easily be in the millihartree or less. You may conclude that getting the exactly the same result is not reasonable. This does not even include such details as compiler flags and optimization schemes used with different compilers. -- Gustavo A. Mercier, Jr., MD, PhD gamercier||yahoo.com Gustavo.Mercier||bmc.org gumercie||bu.edu 617-414-6440 ________________________________ > From: Piotr Nowak piotrnowak[*]student.uw.edu.pl To: "Mercier, Gustavo, " Sent: Tue, May 25, 2010 1:53:20 PM Subject: CCL:G: Different single-point DFT energy between GAMESS and Gaussian First of all, thanks everyone for response. Some questions and suggestions appeared; I'll try to answer them briefly: -I've been using exactly the same structures for the single point energy calculations; -I have been using spherical harmonics in both programs. Gaussian uses them by default, and I have ensured their use in GAMESS with "ISPHER=+1" keyword. The number of cartesian basis fuinctions is the same; -Gaussian manual states that default grid uses 75 radial shells and 302 angular points/shell. I have been using the same grid in GAMESS thanks to "NRAD=75" and "NLEB=302" keywords. I also suspected that grid handling might be implemented differently in both programs, therefore I tried some "super-ultra-extra-fine" grid with 250 radial shells and 974 angular points/shell (using "Int(Grid=250974)" keyword in Gaussian). Unluckily, the energy difference remained within the same order of magnitude as it was with former grid; -The relative energies are still different. If you compare e.g. different geometries of the same molecule, or activation energies, the error is still 10^(-4) hartree. I would agree with Soren - there must be some "hidden" adjustable parameters, but I have no idea which one can cause these differences. I still hope it is possible to get the same results using both programs. Kind regards, Piotr On Tue, May 25, 2010 at 12:50 AM, Piotr Nowak piotrnowak!^!student.uw.edu.pl wrote: >>Sent to CCL by: "Piotr Nowak" [piotrnowak~!~student.uw.edu.pl] >>Dear CCL users, > >>I'm trying to reproduce single point energy obtained with Gaussian 03 using >>GAMESS US. Hartree-Fock energy is almost exactly the same e.g. >>Gaussian: -1849.26414782 >>GAMESS: -1849.2641478646 > >>Unfortunately my attempts to get the same results using DFT failed. The >>energy differences between both programs are unreasonably huge. Here are some >>examples of results for different functionals (the same case as above- >>mentioned HF example): >>M05-2X >>Gaussian: -1855.79754118 >>GAMESS: -1855.7976587495 >>SVWN5 >>Gaussian: -1845.45112047 >>GAMESS: -1845.4510666810 >>Slater (also known as Dirac, one of the simplest LDA functionals, so I'm sure >>it has the same definition in both programs) >>Gaussian: -1833.20351470 >>GAMESS: -1833.2034704727 > >>I have done those calculations using the same grid, using tight convergence >>criteria. I've found out that Gaussian uses slightly different cc-pVDZ basis >>set than the one present in Basis Set Exchange, but using this basis set with >>GAMESS has left the results unchanged. I have also tried different guesses, >>and SCF algorithms, but without success. > >>Here are keywords used in inputs for above calculations. >>Gaussian: >>#p m05/cc-pvdz nosymm iop(6/7=3) scf=tight > >>GAMESS: >> $BASIS EXTFIL=.TRUE. GBASIS=CCPVDZGN $END >> $CONTRL ISPHER=+1 SCFTYP=RHF RUNTYP=ENERGY DFTTYP=M05 $END >> $SYSTEM PARALL=.TRUE. MWORDS=200 $END >> $SCF DIRSCF=.TRUE. DIIS=.TRUE. $END >> $DFT NRAD=75 NLEB=302 $END > >>I would appreciate any kind of help. >>Best regards, >>Piotr Nowak> >>E-mail to subscribers: CHEMISTRY]^[ccl.net or use:> >>E-mail to administrators: CHEMISTRY-REQUEST]^[ccl.net or use> > > --0-49476537-1274826744=:33717 Content-Type: text/html; charset=us-ascii

Hi!

In addition to the many suggestions that you have received I would add:

1. GAMESS direct scf has several short cuts. Look at the control keyword group for this. I would get rid of it for both programs.
2. DIIS also has adjustable parameters, including how much 'history' you keep.
3. With large basis sets there may be some linear dependencies and the programs may automatically make changes in the basis set. Check your output.

Review the GAMESS documentation and check out the fine print. Look at the file "refs.pdf", for example. The developers have made a variety of choices in the implementation of different algorithms and they may tell you that their choices may result in small differences. However, these can easily be in the millihartree or less. You may conclude that getting the exactly the same result is not reasonable. This does not even include such details as compiler flags and optimization schemes used with different compilers.

--
Gustavo A. Mercier, Jr., MD, PhD
gamercier||yahoo.com
Gustavo.Mercier||bmc.org
gumercie||bu.edu
617-414-6440

From: Piotr Nowak piotrnowak[*]student.uw.edu.pl <owner-chemistry||ccl.net>
To: "Mercier, Gustavo, " <gamercier||yahoo.com>
Sent: Tue, May 25, 2010 1:53:20 PM
Subject: CCL:G: Different single-point DFT energy between GAMESS and Gaussian

First of all, thanks everyone for response. Some questions and suggestions appeared; I'll try to answer them briefly:

-I've been using exactly the same structures for the single point energy calculations;

-I have been using spherical harmonics in both programs. Gaussian uses them by default, and I have ensured their use in GAMESS with "ISPHER=+1" keyword. The number of cartesian basis fuinctions is the same;

-Gaussian manual states that default grid uses 75 radial shells and 302 angular points/shell. I have been using the same grid in GAMESS thanks to "NRAD=75" and "NLEB=302" keywords. I also suspected that grid handling might be implemented differently in both programs, therefore I tried some "super-ultra-extra-fine" grid with 250 radial shells and 974 angular points/shell (using "Int(Grid=250974)" keyword in Gaussian). Unluckily, the energy difference remained within the same order of magnitude as it was with former grid;

-The relative energies are still different. If you compare e.g. different geometries of the same molecule, or activation energies, the error is still 10^(-4) hartree.

I would agree with Soren - there must be some "hidden" adjustable parameters, but I have no idea which one can cause these differences. I still hope it is possible to get the same results using both programs.

Kind regards,

Piotr

On Tue, May 25, 2010 at 12:50 AM, Piotr Nowak piotrnowak!^!student.uw.edu.pl <owner-chemistry]^[ccl.net> wrote:

Sent to CCL by: "Piotr Nowak" [piotrnowak~!~student.uw.edu.pl]
Dear CCL users,

I'm trying to reproduce single point energy obtained with Gaussian 03 using
GAMESS US. Hartree-Fock energy is almost exactly the same e.g.
Gaussian: -1849.26414782
GAMESS: -1849.2641478646

Unfortunately my attempts to get the same results using DFT failed. The
energy differences between both programs are unreasonably huge. Here are some
examples of results for different functionals (the same case as above-
mentioned HF example):
M05-2X
Gaussian: -1855.79754118
GAMESS: -1855.7976587495
SVWN5
Gaussian: -1845.45112047
GAMESS: -1845.4510666810
Slater (also known as Dirac, one of the simplest LDA functionals, so I'm sure
it has the same definition in both programs)
Gaussian: -1833.20351470
GAMESS: -1833.2034704727

I have done those calculations using the same grid, using tight convergence
criteria. I've found out that Gaussian uses slightly different cc-pVDZ basis
set than the one present in Basis Set Exchange, but using this basis set with
GAMESS has left the results unchanged. I have also tried different guesses,
and SCF algorithms, but without success.

Here are keywords used in inputs for above calculations.
Gaussian:
#p m05/cc-pvdz nosymm iop(6/7=3) scf=tight

GAMESS:
$BASIS EXTFIL=.TRUE. GBASIS=CCPVDZGN $END
$CONTRL ISPHER=+1 SCFTYP=RHF RUNTYP=ENERGY DFTTYP=M05 $END
$SYSTEM PARALL=.TRUE. MWORDS=200 $END
$SCF DIRSCF=.TRUE. DIIS=.TRUE. $END
$DFT NRAD=75 NLEB=302 $END

I would appreciate any kind of help.
Best regards,
Piotr Nowak

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--0-49476537-1274826744=:33717-- From owner-chemistry@ccl.net Tue May 25 23:32:00 2010 From: "Andreas Klamt klamt=-=cosmologic.de" To: CCL Subject: CCL: Free Energy of Solvation Message-Id: <-41966-100525091634-9936-4SOFCPkZnE0bgOWw+gdDMQ]*[server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Tue, 25 May 2010 15:16:13 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt:-:cosmologic.de] Dear Sayan, one of the best methods, maybe currently the most accurate one, at least for neutral systems, is my COSMO-RS method, implemented in the COSMOtherm software. Recently we have proved that we predictively get an accuracy of 0.48 kcal/mol (MAE) on the dataset of 2346 dG_solvation values collected by Cramer and Truhlar for their SM8 parameterization (they achieved MUE= 0.59 after parameterization on this data set) [http://pubs.acs.org/doi/abs/10.1021/ar800187p] . (Please note that the intrinsic accuracy most likely is even better, because the dataset includes several exp. data which are obviously wrong or at least questionable) Furthermore, COSMOtherm performed best in the recent SAMPL blind test on the prediction of dG_hydr. of very demanding compounds [http://www.springerlink.com/content/22666353p15kgn66/] (This articel also includes a detailed description of the calculation procedure). With respect to tautomerization, the last SAMPL blind test also had a subsection on the prediction of tautomerization equilibria. Our findings in that regard are summarized in [http://www.springerlink.com/content/l577667th758n6h1/] In short, the tautomerization trends in solution can be predicted reasonably in a combination of quantum chemistry and contiuum solvation methods (e.g. COSMO-RS) with series of very similar tautomerization mechanisms. The drawback for the absolute prediction of tautomerization equilibria is the ab-initio calculation of the gas-phase free energy of tautomerization, which often requires very accurate ab-inition methods. Here the limitation is not solvation, but the accuracy of the ab-initio methods for the gas-phase tautomerization reaction. Hope this helps Andreas Sayan Mondal sayanmondal.ncbs^^gmail.com schrieb: > Hi, > Can any one tell me the procedure of computing free energy of > solvation of any molecule using ab initio methods. Please tell which > energies to calculate and which one has to be subtracted from what ? > > Can comparison of free energy of solvation be used to comment on > tautomeric equilibrium of any molecule (organic) ? > > > thanks > sayan > > -- PD. Dr. Andreas Klamt CEO / Gesch�ftsf�hrer COSMOlogic GmbH & Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt[*]cosmologic.de web www.cosmologic.de HRA 20653 Landgericht Koeln, GF: Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Landgericht Koeln, GF: Dr. Andreas Klamt