From owner-chemistry&$at$&ccl.net Thu Feb 8 08:32:00 2007 From: "Sybille & Andreas aw.ehlers*|*mdw.vu.nl" To: CCL Subject: CCL:G: Discrepancies between Jaguar and Gaussian Message-Id: <-33557-070208073336-1758-ylS4OCx1pC8Po79X9csxag_._server.ccl.net> X-Original-From: "Sybille & Andreas" Content-Type: multipart/alternative; boundary="----=_NextPart_000_008D_01C74B81.3A9E5D70" Date: Thu, 8 Feb 2007 13:01:20 +0100 MIME-Version: 1.0 Sent to CCL by: "Sybille & Andreas" [aw.ehlers---mdw.vu.nl] This is a multi-part message in MIME format. ------=_NextPart_000_008D_01C74B81.3A9E5D70 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Ken, as far as i am aware of differ both programs in the contraction schemes = for certain basis sets of the transition metals. Both manuals refer to the papers of Hay en Wadt, but the implementation = is slightly different. Regards, Andreas ----- Original Message -----=20 From: Hunter, Ken ken.hunter . uleth.ca=20 To: Ehlers, Andreas =20 Sent: Tuesday, February 06, 2007 5:07 PM Subject: CCL:G: Discrepancies between Jaguar and Gaussian We are testing and comparing outputs obtained from Jaguar and = Gaussian03 suites. We have determined that the geometries obtained by = optimizing with either program are almost identical. However, the = energies differ significantly. =20 =20 The things we have done so far to try to narrow down the reason for = the discrepancies in the energies are: 1) Compared different methods (i.e., HF vs B3LYP) and regardless = of the method the energy difference remains suggesting that the error is = not dependent on DFT or ab initio methods 2) Compared basis sets (i.e., 6-31G(d), 6-311+G(3df,3pd)) = although Jaguar uses pseudospectral method on the smaller basis set it = uses analytic for the larger basis set. Suggesting that the error is = not dependent on either analytic or pseudospectral methods. 3) Compared the definition of the basis sets (i.e., comparing = basis set libraries) and these are identical between Jaguar and Gaussian 4) Compared using 6D and 5D orbitals and still the difference = remains. =20 Any assistance in determining the source of the difference in energies = would be greatly appreaciated. =20 Ken Hunter =20 ------=_NextPart_000_008D_01C74B81.3A9E5D70 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Ken,
 
as far as i am aware of differ both=20 programs in the contraction schemes for certain basis sets = of the=20 transition metals.
Both manuals refer to the papers of Hay = en Wadt,=20 but the implementation is slightly different.
 
Regards,
 
Andreas
 
----- Original Message -----
From:=20 Hunter,=20 Ken ken.hunter . uleth.ca
To: Ehlers, Andreas =
Sent: Tuesday, February 06, = 2007 5:07=20 PM
Subject: CCL:G: Discrepancies = between=20 Jaguar and Gaussian

We are testing and = comparing=20 outputs obtained from Jaguar and Gaussian03 suites.  We have = determined=20 that the geometries obtained by optimizing with either program are = almost=20 identical.  However, the energies differ significantly. =20

 

The things we have done = so far to=20 try to narrow down the reason for the discrepancies in the energies=20 are:

1)      =20 Compared different = methods (i.e.,=20 HF vs B3LYP) and regardless of the method the energy difference = remains=20 suggesting that the error is not dependent on DFT or ab initio=20 methods

2)      =20 Compared basis sets = (i.e.,=20 6-31G(d), 6-311+G(3df,3pd)) although Jaguar uses pseudospectral method = on the=20 smaller basis set it uses analytic for the larger basis set. =  Suggesting=20 that the error is not dependent on either analytic or pseudospectral=20 methods.

3)      =20 Compared the definition = of the=20 basis sets (i.e., comparing basis set libraries) and these are = identical=20 between Jaguar and Gaussian

4)      =20 Compared using 6D and 5D = orbitals=20 and still the difference remains.

 

Any assistance in = determining the=20 source of the difference in energies would be greatly=20 appreaciated.

 

Ken=20 Hunter

 

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