From chemistry-request %-% at %-% ccl.net Fri Jun 17 15:09:07 2005 Received: from ithnet.com (mail-a03.ithnet.com [217.64.83.98]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j5HJ8xG4022028 for ; Fri, 17 Jun 2005 15:09:03 -0400 Received: (qmail 31626 invoked by uid 0); 17 Jun 2005 19:08:57 -0000 Received: from rer.-at-.panet.de by heather-ng (Processed in 1.944338 secs); 17 Jun 2005 19:08:57 -0000 X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.3 X-Virus-Status: No Received: from unknown (HELO panet.de) (84.145.241.201) by heather-ng.ithnet.com with SMTP; 17 Jun 2005 19:08:55 -0000 X-Sender-Authentication: SMTP AUTH verified Message-ID: <42B31FF5.F6C57FC.-at-.panet.de> Date: Fri, 17 Jun 2005 20:09:41 +0100 From: rer X-Mailer: Mozilla 4.75 [de]C-CCK-MCD QXW0325a (Win98; U) X-Accept-Language: de,en MIME-Version: 1.0 To: chemistry.-at-.ccl.net Subject: Gaussian98W memory requirements Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Hello together, there are actually two questions. The first relates to an observation made by scanning the CCL archive. In almost regular time spans the question appears what to with the error codes given by Gaussian after a link dies. Surprisingly (at leat so me), a summuray of responses to these questions is apparently never posted. Does it mean that these error codes are only for the specialists > from Gaussian Inc., because no member of this list (THE experts, I suppose) has an answer to these questions so that no summary can be given? The second question relates to a hard (and unpleasant fact). A calculation is running on GAUSSIAN98W on a 3.4 GHz Pentium IV with 1 GByte working memory and 100 GByte disk space. Following the use of internal memory during a run it is found that the code never uses the internal memory to more than 20%. The calculation is a point optimisation of a lanthanide molecule with 8 water molecules (other ligand combinations were tested, the observation is the same - it seems to depend on the fact that a lanthanide ion is used). SDD pseudo cores with SDD basis sets is used for the lanthanide ion, the basis set for the light elements were successively reduced to 3-21G* (with no effect). The algorithm converges. Upon going into the next 'round', it dies with the following message: Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Insufficient memory for a single shell combination in PrsMar called from PRISM: LenV= 57934341 MaxCom= 0 Error termination via Lnk1e in d:\gaussian98w\l703.exe. Any suggestion to get around this nasty problem is highly welcome - as is contact to other CCL members doing Gaussian calculations with lanthanides. Best regards and thanks in advance Guenther Passau, Freiberg & Toronto