From chemistry-request@www.ccl.net Tue Mar 23 07:26:36 1999 Received: from chemul.uni.lodz.pl (chemul.uni.lodz.pl [212.191.68.129]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id HAA08108 Tue, 23 Mar 1999 07:26:26 -0500 (EST) Received: from slawek.uni.lodz.pl by chemul.uni.lodz.pl with SMTP (5.65/25-eef) id AA10033; Tue, 23 Mar 99 13:25:12 +0100 Message-Id: <9903231225.AA10033@chemul.uni.lodz.pl> X-Sender: pitsel@krysia.uni.lodz.pl X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0 Date: Tue, 23 Mar 1999 13:25:07 +0100 To: CHEMISTRY@www.ccl.net From: Piotr Seliger Subject: Help Gaussian 6-31G basis-set Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear CCL-ers The friend of mine is searching references of 6-31G basis set for Li and Na atoms this problem arose when she used these basis sets in her calculations using Gaussian 94. She asked already for help the gaussian supporter, but she did not get any answer from them. The references given in Gaussian help do not include refs. for Li and Na atoms. The answers please, direct to mailto:anignacz@krysia.uni.lodz.pl From chemistry-request@www.ccl.net Tue Mar 23 09:47:26 1999 Received: from mail-b.bcc.ac.uk (mail-b.bcc.ac.uk [144.82.100.22]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA09111 Tue, 23 Mar 1999 09:47:07 -0500 (EST) Received: from socrates-a.ucl.ac.uk by mail-b.bcc.ac.uk with SMTP (XT-PP); Tue, 23 Mar 1999 14:30:02 +0000 From: uccatvm Message-Id: <23112.199903231430@socrates-a.ucl.ac.uk> Subject: Re: CCL:G:Help Gaussian 6-31G basis-set To: chemistry@www.ccl.net (CCL) Date: Tue, 23 Mar 1999 14:30:00 +0000 (GMT) Cc: anignacz@krysia.uni.lodz.pl In-Reply-To: <9903231225.AA10033@chemul.uni.lodz.pl> from "Piotr Seliger" at Mar 23, 99 01:25:07 pm X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit > Dear CCL-ers > > The friend of mine is searching references of 6-31G basis set for Li and Na > atoms > this problem arose when she used these basis sets in her calculations using > Gaussian 94. > She asked already for help the gaussian supporter, but she did not get any > answer from them. > The references given in Gaussian help do not include refs. for Li and Na > atoms. > > The answers please, direct to > mailto:anignacz@krysia.uni.lodz.pl > You can download these sets from the EMSL Gaussian Basis Set site: http://www.emsl.pnl.gov:2080/forms/basisform.html or from its European mirror site: http://wserv1.dl.ac.uk:800/emsl_pnl/basisform.html Best regards, Tanja -- ==================================================================== Tanja van Mourik phone University College London work: +44 (0)171-504-4665 Christopher Ingold Laboratories home: +44 (0)1895-259-312 20 Gordon Street e-mail London WC1H 0AJ work: T.vanMourik@ucl.ac.uk United Kingdom home: tanja@netcomuk.co.uk ==================================================================== From chemistry-request@www.ccl.net Mon Mar 22 09:12:23 1999 From: "Christian Stadler" Organization: Universitaet Regensburg To: chemistry@www.ccl.net Date: Mon, 22 Mar 1999 15:11:40 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: technical problem with gaussian98 job X-mailer: Pegasus Mail for Windows (v2.54) Message-ID: <13C55135102@alf2.ngate.uni-regensburg.de> Dear CCLers Recently, I discovered a problem with a job that already has been succesfully restarted several times before. I tried to run the job >from the same checkpoint file a second time with exactly the same negative result. The error message is the following: ****************************** Cycle 2 Pass 1 IDiag 1: RMSU= 1.63D+00 CP: 1.42D-02 Insufficient memory for a single shell combination in PrsMar called from PRISM: LenV= 483650 MaxCom= -1 Error termination via Lnk1e in /usr/local/sys/gaussian/g98/exe/l502.exe. Job cpu time: 0 days 2 hours 47 minutes 16.7 seconds. File lengths (MBytes): RWF= 381 Int= 0 D2E= 0 Chk= 8 Scr= 1 jwe0019i-u The program was terminated abnormally with signal number SIGSEGV. signal identifier = Illegal identifier code execution mode = advanced error summary (Fortran 90) error number error level error count jwe0019i u 1 total error count = 1 ****************************** It seems not to be a problem of the machine (Fujitsu VPP700/52). Similar (smaller) jobs are running properly. Any ideas? Some additional information about the job: trinuclear iron complex; c1 symmetry; 699 basis functions C27H15Fe3N33O7 %mem=55000000 Default route: MAXDISK=4GB -------------------------------------------------------- #P ub3lyp/lanl2dz pop=nboread scf=(restart,maxcycle=199) Thanks in advance Christian From chemistry-request@www.ccl.net Tue Mar 23 19:57:12 1999 Received: from socrates.cgl.ucsf.EDU (socrates.cgl.ucsf.EDU [128.218.27.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA29064 Tue, 23 Mar 1999 19:57:08 -0500 (EST) Received: from [128.218.88.223] (mdi-25.ucsf.edu [128.218.88.223]) by socrates.cgl.ucsf.EDU (8.9.3/GSC4.26) with ESMTP id QAA43617 for ; Tue, 23 Mar 1999 16:57:04 -0800 (PST) X-Sender: mcclosk@socrates.ucsf.edu Message-Id: Mime-Version: 1.0 Content-Type: text/enriched; charset="us-ascii" Date: Tue, 23 Mar 1999 17:16:34 -0800 To: chemistry@www.ccl.net From: "paul j. mccloskey" Subject: DOCK/BioInfomatics Meetings (UCSF) FYI-- 2 upcoming meetings sponsored by UCSF Molecular Design Institute. Please visit our meeting websites for complete meeting information. "DOCK: Applied Structure-Based Drug Design" 1999 DOCK USER GROUP MEETING UCSF Laurel Heights Conference Center 3333 California Street San Francisco, CA April 16-17, 1999 http://mdi.ucsf.edu/dockers_mtg99_announcement.html ======================================= "Protein Sequence Structure Function" UCSF Laurel Heights Conference Center 3333 California Street San Francisco, CA April 23-24, 1999. http://mdi.ucsf.edu/PSSF_Mtg.html We look forward to seeing you in April. ~~ pjm ~~ Paul J. McCloskey Project Manager UCSF-Molecular Design Institute 533 Parnassus Ave., U64B San Francisco, CA 94143-0446 (tel) 415.476.9031 (fax) 415.476.9124 or 415.502.7457 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ For more info on the MDI, please visit our WEB page: http://mdi.ucsf.edu email: mcclosk@cgl.ucsf.edu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~