From chemistry-request@ccl.net Tue Apr 27 02:12:36 2004 Received: from rojo2.usc.es (rojo2.usc.es [193.144.75.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3R7CYKC024747 for ; Tue, 27 Apr 2004 02:12:35 -0500 Received: from localhost (rojo2 [127.0.0.1]) by rojo2.usc.es (Postfix) with ESMTP id 16E2EF715 for ; Tue, 27 Apr 2004 09:13:50 +0200 (CEST) Received: from usuario-hmapt6w.usc.es (qfcronos.usc.es [193.144.74.154]) by rojo2.usc.es (Postfix) with ESMTP id CCD17F70B for ; Tue, 27 Apr 2004 09:13:49 +0200 (CEST) Message-Id: <6.0.1.1.1.20031127091300.01c22e80:at:pop.usc.es> X-Sender: qftjesus:at:pop.usc.es X-Mailer: QUALCOMM Windows Eudora Version 6.0.1.1 Date: Thu, 27 Nov 2003 09:13:51 +0100 To: chemistry:at:ccl.net From: Jesus Rodriguez-Otero Subject: CCL: Pd-ethylene cluster with G98 Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1"; format=flowed X-Virus-Scanned: by usc.es X-Spam-Status: No, hits=1.2 required=7.5 tests=DATE_IN_PAST_96_XX autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i3R7CaKC024751 Hi netters, I am comparing the performance of HF, DFT/B3LYP anda MP2 with Gaussian98 in a simple calculation of a cluster formed by two Pd atoms and ethylene. To my surprise, b3lyp is much slower than HF or MP2; cpu times are hf: 3 min. 21 s. b3lyp: 1 h. 5 min. mp2: 8 min. 28 s. P-IV running LINUX this is my input file: ------------------------------------------------------------------------------------ %chk=pd2etepa.chk # hf/lanl2mb opt(z-matrix,maxcyc=60) scf(qc,maxcyc=500) Title Card Required 0 1 Pd Pd 1 2.750872 C 1 B1 2 A1 C 3 B2 1 A2 2 D1 H 4 B3 3 A3 1 D2 H 3 B4 4 A4 5 D3 H 4 B5 3 A5 6 D4 H 3 B6 4 A6 7 D5 B1 2.408742 B2 1.354929 B3 1.070182 B4 1.070143 B5 1.070035 B6 1.069670 A1 76.672064 A2 107.368541 A3 120.230124 A4 119.863439 A5 119.916731 A6 120.275618 D1 1.099106 D2 90.171155 D3 0.053786 D4 -179.938316 D5 0.015838 ------------------------------------------------------------------------------------------- Is this normal? Can dft performance be improved? \|/ ( @ @ ) -------oOo-(_)-oOo------------------------------------------------------ Jeszs Rodrmguez-Otero Departamento de Qummica Fmsica, Facultade de Qummica Universidade de Santiago 15782 Santiago de Compostela, (Spain) Phone: (+34)-981563100 ext 14436, Fax: (+34)-981595012 qftjesus:at:usc.es http://web.usc.es/~qftjesus/index.html From chemistry-request@ccl.net Tue Apr 27 02:31:52 2004 Received: from netra.ksu.edu.sa (netra.ksu.edu.sa [212.138.39.67]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3R7VmKC025503 for ; Tue, 27 Apr 2004 02:31:49 -0500 Received: from netra.ksu.edu.sa (localhost [127.0.0.1]) by netra.ksu.edu.sa (8.11.7+Sun/8.11.6) with ESMTP id i413Xgg24119 for ; Tue, 27 Apr 2004 10:33:42 -1700 (Mideast/Riyadh) Received: from sun1.ksu.edu.sa (sun1.ksu.edu.sa [212.138.39.68]) by netra.ksu.edu.sa (8.11.7+Sun/8.11.6) with ESMTP id i413XY724112; Tue, 27 Apr 2004 10:33:34 -1700 (Mideast/Riyadh) Received: from localhost (azhary@localhost) by sun1.ksu.edu.sa (8.11.7+Sun/8.11.7) with ESMTP id i413VYq11270; Tue, 27 Apr 2004 10:31:39 -1700 (Mideast/Riyadh) Date: Tue, 27 Apr 2004 10:31:34 +3100 (Mideast/Riyadh) From: "Adel Abbas Ali Elazhary F# 69913 Sci. College" To: Ruth Tanner cc: CCL Subject: Re: CCL:Problems with CCSD(T) jobs In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.1 required=7.5 tests=RM_fw_FromIsPhras2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Tanner try "fulldirect" instead of "direct". I am not sure even that "maxdisk" command really works! Best regards, Adel El-Azhary On Sun, 25 Apr 2004, Ruth Tanner wrote: > > Despite having 143 GB of disk space and 1 GB of memory, I am unable to run > the following job on my Windows machine for CF3CNO: > > %mem=1000MB > %chk=cf3cno > Default route: MaxDisk=48GB > --------------------------------------------- > #CCSD(T,conver=5,full)/6-311+G(2d) scfcyc=500 > --------------------------------------------- > > and I get the following error: > > **** Warning!!: The largest alpha MO coefficient is 0.93604856D+02 > > Estimate disk for full transformation 889596368 words. > Semi-Direct transformation. > ModeAB= 4 MOrb= 1 LenV= 130390762 > LASXX= 128120103 LTotXX= 171968404 LenRXX= 214233243 > LTotAB= 42264839 MaxLAS= 266972895 LenRXY= 0 > NonZer= 298505045 LenScr= 449821184 LnRSAI= 2810241 > LnScr1= 5240320 LExtra= 0 Total= 672104988 > MaxDsk= 0 SrtSym= T ITran= 5 > File extend in NtrExt1 failed; probably out of disk space. > > Can anyone suggest a way I can get around this problem? I should have > enough disk space and memory, but I can't seem to get around this disk > problem. > > Ruth > > ============================================================ > Ruth Tanner, B.Sc. M.Sc. rtanner$at$uoguelph.ca > ------------------------------------------------------------ > ruth_tanner$at$yahoo.com rtanner$at$uwo.ca > ============================================================ > > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY$at$ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST$at$ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow$at$nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > From chemistry-request@ccl.net Tue Apr 27 09:46:37 2004 Received: from mail.scs.uiuc.edu (mail.scs.uiuc.edu [130.126.231.250]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3REkaKC009537 for ; Tue, 27 Apr 2004 09:46:36 -0500 Received: from leonidas (leonidas.scs.uiuc.edu [130.126.226.239]) by mail.scs.uiuc.edu with esmtp; Tue, 27 Apr 2004 09:47:53 -0500 Reply-To: jerome..at..scs.uiuc.edu From: "Jerome Baudry" To: chemistry..at..ccl.net Subject: database agrochemicals/insecticides ? Date: Tue, 27 Apr 2004 09:45:39 -0500 Message-ID: <004601c42c66$4f55dcd0$efe27e82@leonidas> 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 CWS, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear List, I am looking for a database of agrochemicals compounds -in particular insecticides- for use in V-HTS. Preferably in sdf format, but any electronic format will do. Any quantity of information is fine, from just the structure to catalog #, purity/price etc.. Any idea? Thanks , Jerome ---------------------------------------------------------- Jerome Baudry, Ph.D. Senior Research Scientist, VizLab Manager. School of Chemical Sciences University of Illinois at Urbana-Champaign 505 S. Mathews Ave.; Box 2.1; Urbana, IL, 61801 Phone: (1) (217) 244 3210; Fax: (1) (217) 333 3120; e-mail: jerome..at..scs.uiuc.edu From chemistry-request@ccl.net Tue Apr 27 13:33:50 2004 Received: from smtp3.Stanford.EDU (smtp3.Stanford.EDU [171.67.16.117]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3RIXnKC019356 for ; Tue, 27 Apr 2004 13:33:50 -0500 Received: from elaine38.Stanford.EDU (elaine38.Stanford.EDU [171.64.15.113]) by smtp3.Stanford.EDU (8.12.11/8.12.11) with ESMTP id i3RIZ910004736 for ; Tue, 27 Apr 2004 11:35:09 -0700 Received: (from liviu@localhost) by elaine38.Stanford.EDU (8.12.10/8.12.9) id i3RIZ8Pd008507; Tue, 27 Apr 2004 11:35:08 -0700 (PDT) Date: Tue, 27 Apr 2004 11:35:08 -0700 (PDT) From: Liviu Mihail Mirica To: chemistry=at=ccl.net Subject: Frequency job in solvent Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi all, I have a question regarding a Gaussian98 frequency job in a solvent. The input section is given below: #P gfinput iop(6/7=3) #P RB3LYP/6-31G* scfcyc=400 #P guess=read geom=check scrf=(pcm,solvent=thf) freq for some reason, the job seems to do the SP calculation in a solvent over and over again. i let the job to run for a week, and all i got as about 30 sp jobs. and it keeps going. it never starts calculating the force constants or so. does anyone know what could be the problem? is the solvent method i'm uasing the cause for this? is in any way possible to get the free energy in solvent (that's the reason i'm doing a frequency job). Thank you very much. Sincerely, Liviu Mirica ************************** Liviu Mihail Mirica tel: 650-497-3188 Escondido Village, 35 B email: liviu=at=leland.stanford.edu Stanford, CA 94305, USA From chemistry-request@ccl.net Tue Apr 27 17:52:01 2004 Received: from smtp2.Stanford.EDU (smtp2.Stanford.EDU [171.67.16.116]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3RMpxPG027125 for ; Tue, 27 Apr 2004 17:52:00 -0500 Received: from cardinal2.Stanford.EDU (cardinal2.Stanford.EDU [171.64.15.250]) by smtp2.Stanford.EDU (8.12.11/8.12.11) with ESMTP id i3RMrIK8017110 for ; Tue, 27 Apr 2004 15:53:20 -0700 Received: from cardinal2.Stanford.EDU (localhost.localdomain [127.0.0.1]) by cardinal2.Stanford.EDU (8.12.10/8.12.10) with ESMTP id i3RMrIM2012577 for ; Tue, 27 Apr 2004 15:53:18 -0700 Received: (from gorelsky@localhost) by cardinal2.Stanford.EDU (8.12.10/8.12.8/Submit) id i3RMrIkg012576; Tue, 27 Apr 2004 15:53:18 -0700 Date: Tue, 27 Apr 2004 15:53:18 -0700 (PDT) From: "S.I.Gorelsky" To: chemistry(at)ccl.net Subject: charge decomposition analysis with AOMix-CDA In-Reply-To: <1081907900.407c9abc2e73e(at)webmail.nd.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello, the update for AOMix-CDA is available. AOMix-CDA performs the MO decomposition analysis in terms of fragment molecular orbitals (FMOs) and calculates the amount of electron donation, back-donation and repulsion between molecular fragments (based on the idea of G. Frenking and co-workers). For ZDO (zero differential overlap) calculations, AOMix-CDA employs another scheme (to be published) to calculate donation and back-donation between molecular fragments). AOMix-CDA can be used for both spin-restricted and spin-unrestricted calculations. You can also process "mixed type" calculations such as, for example, the whole molecule is treated at the spin-unrestricted level while one or all of the molecular fragments are treated at the spin-restricted level. The number of fragments is not limited to two. In the current version, the limit is set to 9. However, this is a rather artificial limitation and can be removed, so that the program would handle more fragments. AOMix-CDA can process HF/DFT wavefunctions from ADF 200x GAMESS (US) Gaussian 98/03 Jaguar 3.x-5.x calculations and semiempirical ZDO wavefunctions from Gaussian ZINDO HyperChem Spartan Zerner's ZINDO and CNDO/INDO (J. Reimers) calculations. For more information, please visit http://www.stanford.edu/~gorelsky/software/aomix-s/ With best regards, S. Gorelsky ---------------------------------------------------------------- Dr S.I. Gorelsky, Department of Chemistry, Stanford University Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA Phone: (650) 723-0041. Fax: (650) 723-0553. ---------------------------------------------------------------- From chemistry-request@ccl.net Tue Apr 27 13:09:22 2004 Received: from mailserver.unimi.it (mailserver.unimi.it [159.149.10.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3RI9LKC018050 for ; Tue, 27 Apr 2004 13:09:21 -0500 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by mailserver.unimi.it (iPlanet Messaging Server 5.2 Patch 1 (built Aug 19 2002)) with ESMTP id <0HWU0086VD5UTF~at~mailserver.unimi.it> for chemistry~at~ccl.net; Tue, 27 Apr 2004 20:10:43 +0200 (MEST) Received: from heisenberg.chimica.unimi.it (heisenberg.chimica.unimi.it [159.149.240.30]) by smtp.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTP id <0HWU00HZND5PYK~at~smtp.unimi.it> for chemistry~at~ccl.net; Tue, 27 Apr 2004 20:10:38 +0200 (MEST) Date: Tue, 27 Apr 2004 20:28:48 +0200 From: Alessandro Contini Subject: TCP-LINDA on intel xeon cluster To: chemistry~at~ccl.net Reply-to: alessandro.contini~at~unimi.it Message-id: <200404272028.48698.alessandro.contini~at~unimi.it> Organization: =?iso-8859-1?q?Universit=E0=20di?= Milano MIME-version: 1.0 Content-type: text/plain; charset=iso-8859-1 Content-disposition: inline User-Agent: KMail/1.5.4 X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i3RI9MKC018057 Dear all, we are trying to install g03 on a 128 nodes dual xeon linux cluster. While the single node version of g03 installed successfully, we are experiencing troubles with tcp-linda. Here is the log message we get while installing Linda: /home/interni/maucrem/gaussian03/g03/linda7.1/intel-linux2.4/lib/ltcp_linda . a(largs.o)(.text+0x499): In function `ext_get_arg': /sca/homes/daya/linda/ikernel-tcp/largs.c:235: undefined reference to `__ctype_b' Does anybody has any idea about solving this? Thanks a lot for your help Alessandro Contini -- Alessandro Contini, Ph.D. Istituto di Chimica Organica "Alessandro Marchesini" Universit` degli Studi di Milano, Facolt` di Farmacia Via Venezian, 21 20133 Milano Tel. +390250314480 Fax. +390250314476 e-mail alessandro.contini~at~unimi.it From chemistry-request@ccl.net Tue Apr 27 09:42:04 2004 Received: from mail.scs.uiuc.edu (mail.scs.uiuc.edu [130.126.231.250]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3REg3KC009355 for ; Tue, 27 Apr 2004 09:42:03 -0500 Received: from leonidas (leonidas.scs.uiuc.edu [130.126.226.239]) by mail.scs.uiuc.edu with esmtp; Tue, 27 Apr 2004 09:43:21 -0500 Reply-To: jerome|at|scs.uiuc.edu From: "Jerome Baudry" To: chemistry|at|ccl.net Subject: SUMMARY: secondary struct. to protein models Date: Tue, 27 Apr 2004 09:41:07 -0500 Message-ID: <004501c42c65$ad75e400$efe27e82@leonidas> 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 CWS, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 X-Spam-Status: No, hits=1.0 required=7.5 tests=IMPRONONCABLE_1 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear list A couple of weeks ago I asked about ides and references on how to assemble NMR-obtained secondary structure assignments of protein domains into a possible ensemble of protein structure(s). Apparently, there is no clear roadmap to do such a think. Several solutions exist to evaluate the quality of a protein structure, e.g. Sippl's approaches or Profile3D-like approaches, but assembling several protein domains into one protein structure seems to be a field in progress. Work in this direction is based on protein-protein interaction approaches e.g. FTDOCK and others, and on threading approaches. I received several good ideas and references. Thanks to all. I include here a summary of the emails I get. ---------------------------------------------------------- Jerome Baudry, Ph.D. Senior Research Scientist, VizLab Manager. School of Chemical Sciences University of Illinois at Urbana-Champaign 505 S. Mathews Ave.; Box 2.1; Urbana, IL, 61801 Phone: (1) (217) 244 3210; Fax: (1) (217) 333 3120; e-mail: jerome|at|scs.uiuc.edu ==== SUMMARY === You may want to have a look a Dobrodumov and Gronenborn (2003) Proteins: Structure, Function, and Genetics 52, 18-32. In order to apply their approach, you will need to measure RDC data for the intact protein. Keith Constantine, BMS ==== Have a look at "Multiscale Modeling Tools in Structural Biology" tool set: http://mmtsb.scripps.edu/. It allows you to pass to lattice description of the protein, fix the secondary structure elements and run minimization by replica exchange algorithm. The final low-energy conformations can be converted back to atomistic models and, possibly, refined by using more realistic force field/solvation schemes (say CHARMM22 + GBSA). Andriy Baumketner, UCSB ==== I do not know of a program that could do what you are proposing, although we have been thinking of automating such a process with our combinatorial stochastic elimination algorithm (PNAS 99, 703 (2002)). In the meantime, it seems to me that you could possibly get a few alternatives by running MD with constraints on your secondary structure elements, in various temperatures, and "cool down" by simulated annealing or by regular minimization, at many different points along the MD. Amiram Goldblum, Hebrew University ==== Looking at this problem from another perspective, maybe you don't need to generate models and evaluate them. Have you thought about doing some sort of 'threading' with your sequence of secondary structure elements? Find the known structures could be compatible with what you know about the sequence of secondary structure elements? Such threading should recognize structural homology where sequence homology was not high enough to detect. You might be able to use existing sequence alignment tools, but use a sequence that says, HHHHTTTTSSSSSSSSSSSRRRHHHHHHHHH, etc. Generate a template from your information and a library from the pdb. The advantage of using sequence alignment software is that it will already know about gaps, insertions and deletions in generating a score. Jeff Bell, Accelrys ==== How about a PMF derived from a statistical analysis of the information? This could be easily represented as a scoring function. I think a full potential energy function is overkill for this. A good source of information would be papers on PMF's for threading my people like Manfred Sippl, Jeff Skolnick, Adam Godzik, etc. In its essence, this is very much the kind of information fold recognition programs use, except that they analyse pdb structures. Programs like David Eisenberg's SeqFold, essentially do fold recognition using secondary structure. Deepak Singh (Accelrys) + thanks to UCSD's Stewart Adcok for information about his lab's current work in this field. From chemistry-request@ccl.net Tue Apr 27 17:00:31 2004 Received: from mailhost2.auckland.ac.nz ([130.216.1.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3RM0TKC025953 for ; Tue, 27 Apr 2004 17:00:31 -0500 Received: from mailhost.auckland.ac.nz (mailhost [130.216.191.61]) by mailhost2.auckland.ac.nz (8.12.9/8.12.9/8.12.9-ua) with ESMTP id i3RM18vY005435 for ; Wed, 28 Apr 2004 10:01:09 +1200 (NZST) Received: from localhost (mailhost.auckland.ac.nz [127.0.0.1]) by mailhost.auckland.ac.nz (Postfix) with ESMTP id 82A8333E64 for ; Wed, 28 Apr 2004 10:01:08 +1200 (NZST) Received: from mailhost.auckland.ac.nz ([127.0.0.1]) by localhost (mailhost.auckland.ac.nz [127.0.0.1]) (amavisd-new, port 10024) with LMTP id 24582-01-21 for ; Wed, 28 Apr 2004 10:01:05 +1200 (NZST) Received: from motoko.itss.auckland.ac.nz (motoko.itss.auckland.ac.nz [130.216.191.146]) by mailhost.auckland.ac.nz (Postfix) with ESMTP id 3ACFA33E6C for ; Wed, 28 Apr 2004 10:01:05 +1200 (NZST) Received: (from apache@localhost) by motoko.itss.auckland.ac.nz (8.11.6/8.11.6) id i3RLxlh19290 for chemistry|at|ccl.net; Wed, 28 Apr 2004 09:59:47 +1200 Received: from pdw.boyd.che.auckland.ac.nz (pdw.boyd.che.auckland.ac.nz [130.216.56.253]) by webmail.auckland.ac.nz (Horde) with HTTP for ; Wed, 28 Apr 2004 09:59:47 +1200 Message-ID: <1083103187.9bf98d09811ca|at|webmail.auckland.ac.nz> Date: Wed, 28 Apr 2004 09:59:47 +1200 From: pdw.boyd|at|auckland.ac.nz To: chemistry|at|ccl.net Subject: X3LYP and Gaussian03 MIME-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1" Content-Disposition: inline Content-Transfer-Encoding: 7bit User-Agent: Internet Messaging Program (IMP) 4.0-cvs X-Originating-IP: 130.216.56.253 X-Virus-Scanned: by amavisd-new at mailhost.auckland.ac.nz Hello CCL Has anyone figured out how to use the X3LYP extended density functional recently reported by Xu and Goddard (PNAS 101,2673,2004) within Gaussian 03. In the user defined Model section of the G03 manual it is not clear how to incorporate both the B88 and PW91 exchange functionals as prescribed in this paper using the Iop non standard options. Thanks Peter Boyd Chemistry Department The University of Auckland Auckland New Zealand ------------------------------------------------- This mail sent through University of Auckland http://www.auckland.ac.nz/