From grzesb@asp.biogeo.uw.edu.pl Mon Jun 22 05:30:57 1998 Received: from asp.biogeo.uw.edu.pl (asp.biogeo.uw.edu.pl [148.81.33.11]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id FAA25804 Mon, 22 Jun 1998 05:30:54 -0400 (EDT) Received: by asp.biogeo.uw.edu.pl (5.61/1.34) id AA18905; Mon, 22 Jun 98 11:31:28 +0200 From: grzesb@asp.biogeo.uw.edu.pl (Grzegorz Bakalarski) Message-Id: <9806220931.AA18905@asp.biogeo.uw.edu.pl> Subject: G: Internal consistency error detected in FileIO To: chemistry@www.ccl.net Cc: grzesb@asp.biogeo.uw.edu.pl (Grzegorz Bakalarski) X-Mailer: ELM [version 2.4 PL22] Content-Type: text Dear CCL, I trying to compute interactions in a small complex with MP5 method - 4 atoms, 160 basis functions and 14 electrons. I did MP4 without any problems. However during MP5 calcs I get an error: Saving the triples amplitudes on disk, using 189613920 words of disk space. Time for triples= 942.87 seconds. Disk space used for TT scratch files : 447697125 words E5TTaaa = 0.31800067D-04 Internal consistency error detected in FileIO for unit 1 I= 9 J= 0. dumping /fiocom/, unit = 1 nfiles =108 sizext = 524288 winblk = 512 defal = T lstwrd =********** number 0 0 0 0 0 0 0 base 305152 352256 395264 298496 4865536 27059712 592384 end 324096 353792 398336 300544 4922368 40986624 2508800 end1 324096 353792 398336 300544 4922368 40986624 2508800 wr pntr 305152 352256 395264 298496 4884661 27644937 826474 rd pntr 305152 352256 395264 298496 4884661 27641344 823808 number 0 0 1 2 3 4 5 base ****************** 4034560 2685952135401472 394752 3448832 end ****************** 4150840 3271177135517752 394807 4034057 end1 ****************** 4151296 3271680135518208 395264 4034560 wr pntr319396440********* 4034560 2685952135401472 394752 3448832 rd pntr319396440********* 4150840 3271177135517752 394807 4034057 (... more error analysis ... ) I tried different options: full direct, semi-direct, Trans(conventional), Int(NoRaff) etc. And the result is such that Gaussian 94 sometimes crashes in link 804 and sometimes in link 915 ... Does anybody know a cure for this error ? Is this rather hardware problem or software (gaussian) problem? Or maybe it is a platform dependent problem ? I use NEC SX-4 and 1Gb of memory and 30GB of disk. Thanks in advance. G.Bakalarski Warsaw University Poland From yubofan@guomai.sh.cn Sat Jun 20 11:10:13 1998 Received: from guomai.sh.cn ([202.96.206.69]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA20540 Sat, 20 Jun 1998 11:09:59 -0400 (EDT) Received: from guomai.sh.cn ([202.96.225.203]) by guomai.sh.cn (8.8.8/8.8.8) with ESMTP id XAA00744 for ; Sat, 20 Jun 1998 23:07:49 +0900 (CDT) Message-ID: <358BD0FE.96E2DEB@guomai.sh.cn> Date: Sat, 20 Jun 1998 23:10:54 +0800 From: Yubo Fan Reply-To: yubofan@guomai.sh.cn X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Is SGI O2/150 much faster than PII/233? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, Recently, someone told me that SGI O2/150 workstation could run G94 much faster than G94W run on PII/233? Is it true? Could you please give some advice? Thank you very much Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab yubofan@fudan.edu.cn The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China ============================================================= From famoises@usc.es Mon Jun 22 14:40:12 1998 Received: from uscmail.usc.es (uscmail.usc.es [193.144.75.8]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA00971 Mon, 22 Jun 1998 14:40:10 -0400 (EDT) Received: from localhost (famoises@localhost) by uscmail.usc.es (8.8.5/8.8.5) with SMTP id UAA13687 for ; Mon, 22 Jun 1998 20:39:53 +0200 (MET DST) Date: Mon, 22 Jun 1998 20:39:53 +0200 (MET DST) From: Moises Iglesias Gonzalez Reply-To: Moises Iglesias Gonzalez To: chemistry@www.ccl.net Subject: Herzberg's book Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, everybody: We are looking for some data from CoCu and FeCr systems. Our first try was to look into the Herzberg's book: "Molecular spectra and molecular structure: I. Spectra of diatomic molecules" but we have one of the first editions (probably, about 1945) and no data appear for CoCu or FeCr systems. Now, my question is this, Could somebody check what is the last edition of Herzberg's book and if there are any data for CoCu or FeCr systems in that edition?. Also, It would be very good if somebody could tell us some other book or paper where to find data for that molecules. Thanks in advance. ____________________________________ Moises Iglesias Depto. Fisica Aplicada Facultade de Fisica U. Santiago de Compostela Santiago de Compostela, A Corunna Spain. ____________________________________ From elewars@alchemy.chem.utoronto.ca Mon Jun 22 19:16:19 1998 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA03867 Mon, 22 Jun 1998 19:16:19 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id TAA07964 for chemistry@www.ccl.net; Mon, 22 Jun 1998 19:16:20 -0400 (EDT) Date: Mon, 22 Jun 1998 19:16:20 -0400 (EDT) From: "E. Lewars" Message-Id: <199806222316.TAA07964@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: 3-21G vs. 6-31G(d) geom opt Mon, 1998 June 22 Hello, The 3-21G (strictly, 3-21G*) basis set gives geometries which are actually a bit better than those from the 6-31G* set (Hehre, "Practical Strategies for Electronic Structure Calculations", p 23; Hehre, Radom, Schleyer and Pople, "Ab Initio Molecular Orbital Theory", pp 175 and 185; this is for HF-level calculations; for correlated-level work one needs at least 6-31G*, of course). HF/3-21G* geometries are even used for Petersson's high-accuracy CBS-4 method. So why (judging by the literature) is the 6-31G* basis usually preferred for HF-level geometries? Is it because of an unexamined belief that bigger is better? Or is it because *relative energies* are better at the HF/6-31G* level than at the HF/3-21G level? If this is the reason, then in those cases where *both* HF and MP2 (or other correlated) calculations are reported, would it not be better to do the HF calculations using 3-21G optimizations (then use MP2/ 6-31G* or bigger for the post-HF jobs)? E. Lewars =================