From chemistry-request@server.ccl.net Tue Feb 25 00:17:39 2003 Received: from eddings.acpub.duke.edu ([152.3.233.76]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1P5Hda09177 for ; Tue, 25 Feb 2003 00:17:39 -0500 Received: from CONCORDIA (concordia.lib.duke.edu [152.16.191.233]) by eddings.acpub.duke.edu (8.12.4/8.12.4/Duke-5.0.0) with SMTP id h1P5HbVf014653; Tue, 25 Feb 2003 00:17:37 -0500 (EST) X-Originating-IP: 68.18.1.17 X-Mailer: MyDuke.com X-Originator-Info: jz7@acpub From: To: Subject: GMH and ZINDO Date: Tue, 25 Feb 2003 00:11:41 -0500 Message-ID: <00c201c2dc8c$61b3ca20$eabf1098@CONCORDIA> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Thread-Index: AcLcjGGxQ7R7iFKNR8iOrU4a01g+Gg== Content-Class: urn:content-classes:message X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 Dear all, Does anyone have the experience of using the zindo CI output for generalized Mulliken-Hush calculation? Will you please help me with it? Thanks a lot! Best, Jeny From chemistry-request@server.ccl.net Tue Feb 25 04:29:38 2003 Received: from kdmail2.netcologne.de ([194.8.194.86]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1P9Tba29577 for ; Tue, 25 Feb 2003 04:29:37 -0500 Received: from cosmologic.de (xdsl-195-14-223-59.netcologne.de [195.14.223.59]) by kdmail2.netcologne.de (Mirapoint Messaging Server MOS 2.9.3.5) with ESMTP id AAN82046 (AUTH klamt@cosmologic.de); Tue, 25 Feb 2003 10:27:57 +0100 (CET) Message-ID: <3E5B3717.7090708@cosmologic.de> Date: Tue, 25 Feb 2003 10:27:51 +0100 From: "Dr. Andreas Klamt" Organization: COSMOlogic GmbH&CoKG User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.0.1) Gecko/20020823 Netscape/7.0 X-Accept-Language: en,pdf MIME-Version: 1.0 To: fuyao CC: CHEMISTRY@ccl.net Subject: the state problem in continuum solvation and pKa prediction References: <001301c2dc01$ab97de50$1600a8c0@fuyao> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit Let me make some remarks regarding the problem of reference states and pKa calculation: 1) Dielectric continuum solvation models generally have a problem in specifying a well defined reference state. Usually they are parameterized on dG_hydr, and here a common reference state is used: - 1 mol/liter for the ideal gas, and - 1 mol/liter for the liquid phase Please note that this is a virtual reference state. You are right that there is no way to have 1 mol/liter of water in pure water at standard conditions, or 1 mol/liter of DMSO in pure DMSO. But you can simply rephrase the above convention in the way that you consider the same volume, e.g. the liquid molar volume, in both phases. Then you do not have a problem with the definition, because we can consider the vital ideal gas at any density. 2) Please be aware, that at least to our experience DMSO is very hard to describe as dielectric continuum. Even with our much more sophisticated COSMO-RS model DMSO appears to be a problem. Several people told me that this is most likely due to all kinds of near covalent bond formations between DMSO and solutes. Thus I am not sure whether pKa prediction in DMSO should be recommended with PCM. 3) We have recently developed a very reasonable model for pKa prediction in water, using nothing else than the dG_diss as calculated by our COSMOtherm (COSMO-RS) program. We considered a very wide range of most different acids and got a very good correlation with pKa, admittedly with an unphysical slope. A draft on this method can be downloaded under http://www.cosmologic.de/pKa_draft.doc Regards Andreas fuyao wrote: > Hello,everyone, > > Thank you your suggestions on my previous questions.In fact I focused on the calculation on pKa value of some organic acid.I got some questions about the state involved in PCM model.Please give me some assistance.The questions followed as: > > 1. when we use PCM model to calculate the solvation energy, i.e. the free energy change of the reaction A (gas) à A(solution). > > What is the state of A (gas)?What is the state of A (solution)?I guess 1 atm, 298K in gas and 1Mol/L,298K in solution.Right? > > 2.It is not possible to find a 1 mol/L DMSO solution in DMSO. So what does PCM provide us when calculating the solvation energy of DMSO in DMSO?and also water in water? > > 3.Does the above solvation( DMSO solution in DMSO) energy equal to the vaporization energy? i.e the free energy change of the following equation: H2O (liquid, 298K, 1atm(outside pressure)) à H2O (1 atm(gas pressure), 298K)? > > 4.What is the reaction equation for the solvation energy of DMSO (the state of every species in the equation?)? > > Thank you very much in advance. > > ******************************************* > Dr.Yao Fu > Department of Chemistry > University of Science & Technology of China > Hefei, Anhui 230026,P. R. China > Tel:86-551-3640051(House) > 86-551-3606640(Office) > Mobile:86-13855190155 > Fax:86-551-3606689 > E-mail: fuyao@mail.ustc.edu.cn > ******************************************* > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > -- -------------------------------------------------------------------------------- Dr. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt@cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Feb 25 06:54:38 2003 Received: from mail-d.bcc.ac.uk ([144.82.100.24]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1PBsca00377 for ; Tue, 25 Feb 2003 06:54:38 -0500 Received: from mail-e.bcc.ac.uk by mail-d.bcc.ac.uk with SMTP (Mailer) with ESMTP; Tue, 25 Feb 2003 11:54:36 +0000 Received: from chem135 (actually host chem120.chem.ucl.ac.uk) by mail-e.bcc.ac.uk with SMTP (Mailer); Tue, 25 Feb 2003 11:50:58 +0000 Message-ID: <002501c2dcc4$a82fc980$784c2880@chem.ucl.ac.uk> From: Thomas Lewis To: chemistry Subject: WMIN background Date: Tue, 25 Feb 2003 11:54:29 -0000 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0022_01C2DCC4.A6FA08A0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 This is a multi-part message in MIME format. ------=_NextPart_000_0022_01C2DCC4.A6FA08A0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi all, Does anyone have or know of any documentation for the = program WMIN (for minimisation) so that I can have a brief summary of = the technique it uses to minimise a particular structure? Many Thanks Tom -------------------------------------------------------------------------= ------------ Thomas C Lewis Centre of Theoretical and Computational Chemistry University College London London United Kingdom Email: thomas.lewis@ucl.ac.uk --- Outgoing mail is certified Virus Free. Checked by AVG anti-virus system (http://www.grisoft.com). Version: 6.0.456 / Virus Database: 256 - Release Date: 18/02/03 ------=_NextPart_000_0022_01C2DCC4.A6FA08A0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hi all,
          &nbs= p; Does=20 anyone have or know of any documentation for the program WMIN (for = minimisation)=20 so that I can have a brief summary of the technique it uses to minimise = a=20 particular structure?
 
Many Thanks
 
Tom

----------------------------------------------------------------= ---------------------
Thomas=20 C Lewis
Centre of Theoretical and Computational = Chemistry
University=20 College London
London
United Kingdom
Email: thomas.lewis@ucl.ac.uk

 
 

 
 

---
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------=_NextPart_000_0022_01C2DCC4.A6FA08A0-- From chemistry-request@server.ccl.net Tue Feb 25 04:02:15 2003 Received: from web12002.mail.yahoo.com ([216.136.172.210]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h1P92Fa16370 for ; Tue, 25 Feb 2003 04:02:15 -0500 Message-ID: <20030225090214.47265.qmail@web12002.mail.yahoo.com> Received: from [62.232.5.75] by web12002.mail.yahoo.com via HTTP; Tue, 25 Feb 2003 01:02:14 PST Date: Tue, 25 Feb 2003 01:02:14 -0800 (PST) From: sreenivas murthy Subject: Zinc parameters in CVFF To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear netters, we are running insightII and wish to model a zinc peptidase using the CVFF forcefield. Parameters for zinc do not appear to be present. Zinc atom palys a crucial role in our modeling study. Plese could any one let me know if zinc parameters are available, and if so could you help with procedures for updating the parameter files. I have seen the web information which gives examples of mercury and lead, which looks like a good palce to stat. Thank you in advance, best wishes, Sree M. V. __________________________________________________ Do you Yahoo!? Yahoo! Tax Center - forms, calculators, tips, more http://taxes.yahoo.com/ From chemistry-request@server.ccl.net Tue Feb 25 10:26:42 2003 Received: from marilyn.uochb.cas.cz ([147.231.120.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1PFQfa07298 for ; Tue, 25 Feb 2003 10:26:41 -0500 Received: from iveta.uochb.cas.cz (iveta.uochb.cas.cz [147.231.120.176]) by marilyn.uochb.cas.cz (8.11.6/8.11.0) with ESMTP id h1PFQZW03418 for ; Tue, 25 Feb 2003 16:26:35 +0100 Received: from svozil by iveta.uochb.cas.cz with local (Exim 3.35 #1 (Debian)) id 18ngya-0002Kj-00 for ; Tue, 25 Feb 2003 16:26:36 +0100 Date: Tue, 25 Feb 2003 16:26:36 +0100 To: chemistry@ccl.net Subject: 64-bit machines in computational chemistry Message-ID: <20030225152636.GA8885@iveta.uochb.cas.cz> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.3.28i From: Daniel Svozil Dear All, our group is going to buy a 64-bit multiprocessor server (8 CPUs, 32 GB of memory). We narrowed down our considerations to three architectures, but apart from performance we also take into considerations the availability of the software. We are considering the following three architectures: Compaq Alpha EV7 (Tru64, OpenVMS or Linux???) IBM Power 4+ (IBM p650, AIX 5.2 system) Intel Itanium 2 (SGI Altrix 3000, Red Hat 7.2 Linux system) We use the following codes: Gaussian 98, Molpro, Molcas, Turbomole, Gromos, Charmm, Gamess. I've already asked the authors of the individual packages on their availability on different platforms. I'd like to know you experience with using 64-bit machines in computational chemistry. Which of those machines would you recommend? And which operating system+compiler (both Fortran and C/C++)? The speed of the code also depends on the BLAS implementation, do you have any experience with it? Also, do you have any knowledge of the quality of 64-bit compilers (I've heard e.g. that Intel Compiler, possibly the only solution for Linux IA64, is still a bit buggy). Here are my comments on the individual architectures 1) Alpha - expensive (comparing to Itanium 2 based systems) - not very clear future of Alpha processor 2) IBM Power 4+ - low memory bandwidth - a bit expensive 3) Itanium 2 - Itanium 1 was a big dissapointment, so I am still a bit diffident of Intel - quality of Intel Compilers (Fortran and C/C++) for Linux ????? Any comments are very welcome. Thanks in advance Dan Svozil -- Daniel Svozil, PhD Institute of Organic Chemistry and Biochemistry and Center for Complex Molecular Systems and Biomolecules http://www.molecular.cz/ Czech Republic phone: +420-2-20 183 263 From chemistry-request@server.ccl.net Tue Feb 25 10:35:01 2003 Received: from sccrmhc01.attbi.com ([204.127.202.61]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1PFZ1a07620 for ; Tue, 25 Feb 2003 10:35:01 -0500 Received: from c1353359a (unknown[12.207.204.214]) by sccrmhc01.attbi.com (sccrmhc01) with SMTP id <20030225153500001002ngoje>; Tue, 25 Feb 2003 15:35:01 +0000 Reply-To: From: "Mark Thompson" To: Subject: Ingo Muegge ? Date: Tue, 25 Feb 2003 07:26:15 -0800 Message-ID: <000d01c2dce2$3ca9dd40$0300a8c0@attbi.com> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 Importance: Normal Apologies for the personal note... I've lost track of a colleague. Does anyone know where Dr. Ingo Muegge (formerly of Bayer) may have gone? Mark ================================= Mark Thompson, Ph.D. Planaria Software PO Box 55207 Seattle, WA 98155 http://www.arguslab.com FAX: 206-440-3305 ================================= From chemistry-request@server.ccl.net Tue Feb 25 10:46:06 2003 Received: from leviathan.ele.uri.edu ([131.128.51.64]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1PFk6a08098 for ; Tue, 25 Feb 2003 10:46:06 -0500 Received: from ele.uri.edu (ip68-9-19-36.ri.ri.cox.net [68.9.19.36]) by leviathan.ele.uri.edu (8.12.6/8.12.6) with ESMTP id h1PFk1f2005863; Tue, 25 Feb 2003 10:46:01 -0500 (EST) Message-ID: <3E5B8FAC.8000002@ele.uri.edu> Date: Tue, 25 Feb 2003 10:45:49 -0500 From: Su Wu User-Agent: Mozilla/5.0 (Windows; U; Win98; en-US; rv:0.9.4.1) Gecko/20020314 Netscape6/6.2.2 X-Accept-Language: en-us MIME-Version: 1.0 To: David Livingstone CC: "Adel Abbas Ali Elazhary Sci. College" , chemistry@ccl.net Subject: Re: CCL:Drug design and QSAR books References: <3E5A3946.7982.1589C8E@localhost> Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Having read it, I would highly recommend Livingstone's book as well. Su David Livingstone wrote: > Hi, > > >>Dear ccl folks: >> >>I would gratly appreciate it if someone would recommend a book or >>books about drug design and QSAR to read for someone who does not know >>much about. >> > > Well I would recommend mine, wouldn't I ? "Data Analysis for > Chemists; Application to QSAR and chemical product design" Oxford > University Press,1995, ISBN 0 19 855728 0. > > I can e-mail a contents list if you're interested. > > Cheers, > > Dave. > > > > ------------------------------------------------------------------ > D.J. Livingstone ChemQuest > Delamere House, 1 Royal Crescent, > Sandown. Isle of Wight UK PO36 8LZ > > Phone & Fax: +44 (0)1983 401793 > e-mail davel@chmqst.demon.co.uk http://www.chmqst.demon.co.uk > ------------------------------------------------------------------ > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Tue Feb 25 16:26:18 2003 Received: from sims.csuohio.edu ([137.148.5.58]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1PLQIa17564 for ; Tue, 25 Feb 2003 16:26:18 -0500 Received: from [137.148.208.57] (iridium.asic.csuohio.edu [137.148.208.57]) by sims.csuohio.edu (Sun Internet Mail Server sims.4.0.1999.09.28.17.31.p2) with ESMTP id <0HAV003P5VM3GQ@sims.csuohio.edu> for CHEMISTRY@ccl.net; Tue, 25 Feb 2003 16:27:39 -0500 (EST) Date: Tue, 25 Feb 2003 16:26:27 -0500 From: Mike Tallhammer Subject: Strange error in Gaussian98 To: CHEMISTRY@ccl.net Message-id: MIME-version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT User-Agent: Microsoft-Entourage/10.0.0.1309 I'm trying to isolate a portion of an enzyme to perform calculation on and when I test the files I keep getting the same error. Can any one tell me what this error could mean? 2956 basis functions 5608 primitive gaussians 656 alpha electrons 655 beta electrons nuclear repulsion energy 53412.8765151332 Hartrees. STVDrv-2 allocation failure: iend,mxcore= 8778986 6291456 Error termination via Lnk1e in /software/g98/l302.exe. Job cpu time: 0 days 0 hours 0 minutes .8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 From chemistry-request@server.ccl.net Tue Feb 25 16:00:40 2003 Received: from its-tarrant.trinity.local ([131.194.151.206]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1PL0da16825 for ; Tue, 25 Feb 2003 16:00:40 -0500 X-MimeOLE: Produced By Microsoft Exchange V6.0.6249.0 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: failure of stability calculation to converge Date: Tue, 25 Feb 2003 15:00:39 -0600 Message-ID: <650F170108F10C4D9E2B08AFCEF92CE72C3171@its-tarrant.trinity.local> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: failure of stability calculation to converge Thread-Index: AcLdEPNnVUpCSKGwS4W1xTTAqSCmlA== From: "Mills, Nancy S." To: Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h1PL0ea16826 I am checking the stability of the wavefunctions for a set of hydrocarbon dications. For 5 of the 7 compounds, the calculation with the keyword "stable" completed and indicated that the wavefunction was stable. However, for two of the calculations, the convergence of the roots was going along well and then the convergence began to fall apart. I have included the data for a couple of interations that seem to be progressing properly and the final two interations where the convergence fails. Does anyone have any suggestions for the source of the problem and how I can correct it? Thanks much. If there is interest, I will summarize the responses. Iteration 21 Dimension 115 CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000112452573916 Root 6 not converged, maximum delta is 0.000213035457487 Excitation Energies [eV] at current iteration: Root 1 : 0.426822039406661 Change is -0.000000000000006 Root 2 : 0.530296318031781 Change is -0.000000000000005 Root 3 : 0.905696326131997 Change is -0.000000000000015 Root 4 : 1.099568214079369 Change is -0.000000000317104 Root 5 : 1.154377740579626 Change is 0.000000000000001 Root 6 : 1.306447028821338 Change is -0.000002447923274 Iteration 22 Dimension 117 CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000100026640287 Root 5 not converged, maximum delta is 0.000384607267230 Root 6 not converged, maximum delta is 0.000413563563639 Excitation Energies [eV] at current iteration: Root 1 : 0.426822039406656 Change is -0.000000000000005 Root 2 : 0.530296318031785 Change is 0.000000000000004 Root 3 : 0.905696326132015 Change is 0.000000000000019 Root 4 : 1.099568196675160 Change is -0.000000017404208 Root 5 : 1.154377740579620 Change is -0.000000000000006 Root 6 : 1.306430104314072 Change is -0.000016924507266 Iteration 29 Dimension 141 CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3. No map to state 1 Root 2 not converged, maximum delta is 0.625775957881971 Root 3 not converged, maximum delta is 0.616299008719543 Root 4 not converged, maximum delta is 0.614387011977500 Root 5 not converged, maximum delta is 0.540143333190759 Root 6 not converged, maximum delta is 0.583506855980462 Excitation Energies [eV] at current iteration: Root 1 : 0.001850847422398 Root 2 : 0.426822032992069 Change is -0.000000006414581 Root 3 : 0.530296313038704 Change is -0.000000004993080 Root 4 : 0.905696322297265 Change is -0.000000003834752 Root 5 : 1.145469971130768 Change is -0.000722189979634 Root 6 : 1.154325191308280 Change is -0.000052549271337 Iteration 30 Dimension 147 CISAX: IP= 1 NPass= 1 NMax= 6. Iteration 30 Dimension 147 CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3. No map to state 1 Root 2 not converged, maximum delta is 0.626079759542003 Root 3 not converged, maximum delta is 0.616298833910727 Root 4 not converged, maximum delta is 0.614386954343650 Root 5 not converged, maximum delta is 0.556683156184800 Root 6 not converged, maximum delta is 0.572819977565145 Excitation Energies [eV] at current iteration: Root 1 : 0.000224020053891 Root 2 : 0.426822028271046 Change is -0.000000004721023 Root 3 : 0.530296309492499 Change is -0.000000003546205 Root 4 : 0.905696319574155 Change is -0.000000002723110 Root 5 : 1.145435582981513 Change is -0.000034388149256 Root 6 : 1.154312440040871 Change is -0.000012751267409 Iteration 31 Dimension 153 CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3. Orthogonalize current: ORTVEC returned 152 roots Error termination via Lnk1e in /usr/local/src/gaussian/g98/l914.exe. Job cpu time: 1 days 2 hours 46 minutes 45.4 seconds. File lengths (MBytes): RWF= 653 Int= 0 D2E= 0 Chk= 28 Scr= 1 Nancy S. Mills, Ph. D. Phone, (210) 999-7317 Professor Fax, (210) 999-7569 Department of Chemistry nmills@trinity.edu Trinity University 715 Stadium Dr. San Antonio, TX 78212-7200 From chemistry-request@server.ccl.net Tue Feb 25 18:28:47 2003 Received: from ultra.chem.ucsb.edu ([128.111.114.119]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1PNSla20788 for ; Tue, 25 Feb 2003 18:28:47 -0500 Received: from localhost (bushnell@localhost) by ultra.chem.ucsb.edu (8.12.3/8.12.3) with ESMTP id h1PNSKlM017538 for ; Tue, 25 Feb 2003 15:28:24 -0800 (PST) Date: Tue, 25 Feb 2003 15:28:15 -0800 (PST) From: John Bushnell To: Computational Chemistry Listserver Subject: RE: CCL:Strange error in Gaussian98 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by amavisd-milter (http://amavis.org/) Looks like you're out of memory. 3000 basis functions is a large calculation. >STVDrv-2 allocation failure: iend,mxcore= 8778986 6291456 It's trying to get 8778986 but only has 6291456. The latter number is exactly 6 x 1024 x 1024 (6M) by the way. - John ---------- Forwarded message ---------- Date: Tue, 25 Feb 2003 16:26:27 -0500 From: Mike Tallhammer To: CHEMISTRY@ccl.net Subject: CCL:Strange error in Gaussian98 I'm trying to isolate a portion of an enzyme to perform calculation on and when I test the files I keep getting the same error. Can any one tell me what this error could mean? 2956 basis functions 5608 primitive gaussians 656 alpha electrons 655 beta electrons nuclear repulsion energy 53412.8765151332 Hartrees. STVDrv-2 allocation failure: iend,mxcore= 8778986 6291456 Error termination via Lnk1e in /software/g98/l302.exe. Job cpu time: 0 days 0 hours 0 minutes .8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1