From owner-chemistry- at -ccl.net Wed Mar  8 09:56:01 2006
From: "Pablo Vitoria pablo.vitoria]![ehu.es" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL:G: RI DFT approximation in G03
Message-Id: <-31147-060308095401-27038-763Fwc+5a3NIk5Ahf+FWzQ[*]server.ccl.net>
X-Original-From: "Pablo Vitoria" <pablo.vitoria^^^ehu.es>
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Date: Wed, 8 Mar 2006 15:53:45 +0100
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Sent to CCL by: "Pablo Vitoria" [pablo.vitoria%%ehu.es]
Dear Stefan,

Thank you very much for your e-mail, which happens to be the first answer to 
my question.

After sending the message to CCL I did some more testing, and I am quite 
sure that the problem happens with the normalization of the auxiliary 
density-fitting basis set, which G03 does wrong, probably a bug as you say 
since the other programs (ORCA, NWChem, ...) do it right.

I asked Gaussian, Inc. about this but no answer yet.

Thanks again
Regards

Pablo
----- Original Message ----- 
> From: "Stefan Grimme grimmes..uni-muenster.de" <owner-chemistry*ccl.net>
To: "Vitoria, Pablo " <qibvigap*lg.ehu.es>
Sent: Wednesday, March 08, 2006 3:31 PM
Subject: CCL:G: RI DFT approximation in G03


> Sent to CCL by: Stefan Grimme [grimmes---uni-muenster.de]
>
> Dear Pablo,
> for acetone PBE/SV(P) I get a RI-non-RI difference of
> 0.6 mEh with TURBOMOLE (old Coulomb aux-basis).
> Some time ago I did a RI-test with G03 that also produced a very, very big
> difference of some hundreds of mEh, so to me that sounds like a program 
> bug.
> Regards
> Stefan
> ____________________________________________________________
> Prof. Dr. Stefan Grimme
> Organisch-Chemisches Institut (Abt. Theoretische Chemie)
> Westfaelische Wilhelms-Universitaet, Corrensstrasse 40
> D-48149 Muenster, Tel (+49)-251-83 36512/33241/36515(Fax)
> Email:grimmes|a|uni-muenster.de
> http://www.uni-muenster.de/Chemie/OC/research/grimme/
> ____________________________________________________________>
>