CCL:G: RI DFT approximation in G03
- From: "Pablo Vitoria" <pablo.vitoria^^^ehu.es>
- Subject: CCL:G: RI DFT approximation in G03
- Date: Wed, 8 Mar 2006 15:53:45 +0100
Sent to CCL by: "Pablo Vitoria" [pablo.vitoria%%ehu.es]
Thank you very much for your e-mail, which happens to be the first
After sending the message to CCL I did some more testing, and I am
sure that the problem happens with the normalization of the auxiliary
density-fitting basis set, which G03 does wrong, probably a bug as you
since the other programs (ORCA, NWChem, ...) do it right.
I asked Gaussian, Inc. about this but no answer yet.
----- Original Message -----
From: "Stefan Grimme grimmes..uni-muenster.de"
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]
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
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)