CCL:G: RI DFT approximation in G03



 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/
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