From chemistry-request@www.ccl.net Tue Nov 10 03:27:14 1998 Received: from hartree.chem.kuleuven.ac.be (hartree.quantchem.kuleuven.ac.be [134.58.49.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA28541 Tue, 10 Nov 1998 03:27:06 -0500 (EST) Received: from localhost (steven@localhost) by hartree.chem.kuleuven.ac.be (8.9.0/8.9.0) with ESMTP id KAA47604 for ; Tue, 10 Nov 1998 10:36:56 +0100 Date: Tue, 10 Nov 1998 10:36:55 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Subject: CCL:G98:ONIOM Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I think I do not quite understand the input syntax for ONIOM in G98. Suppose I want to compute t-Bu-P (tertiary butyl phosphinidene), with PH as model, P-CH3 as intermediate, and P-tBu as real system. Should the input look like this? P coord C " Medium H C " Low H H " Low H " Low H " Low C " Low H H " Low H " Low H " Low C " Low H H " Low H " Low H " Low Steven -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From chemistry-request@www.ccl.net Tue Nov 10 04:10:05 1998 Received: from hartree.chem.kuleuven.ac.be (hartree.quantchem.kuleuven.ac.be [134.58.49.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA28647 Tue, 10 Nov 1998 04:10:03 -0500 (EST) Received: from localhost (steven@localhost) by hartree.chem.kuleuven.ac.be (8.9.0/8.9.0) with ESMTP id LAA07900 for ; Tue, 10 Nov 1998 11:19:55 +0100 Date: Tue, 10 Nov 1998 11:19:55 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Subject: CCL:G98:ONIOM Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I think I do not quite understand the input syntax for ONIOM in G98. Suppose I want to compute t-Bu-P (tertiary butyl phosphinidene), with PH as model, P-CH3 as intermediate, and P-tBu as real system. Should the input look like this? P coord C " Medium H C " Low H H " Low H " Low H " Low C " Low H H " Low H " Low H " Low C " Low H H " Low H " Low H " Low Steven -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From chemistry-request@www.ccl.net Tue Nov 10 04:54:00 1998 Received: from patreas.upatras.gr (nic.upatras.gr [150.140.1.30]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id EAA28793 Tue, 10 Nov 1998 04:53:52 -0500 (EST) Received: (qmail 2163 invoked from network); 10 Nov 1998 09:53:45 -0000 Received: from pythagoras.physics.upatras.gr (150.140.159.71) by nic.upatras.gr with SMTP; 10 Nov 1998 09:53:45 -0000 Received: from demokritos.physics.upatras.gr by pythagoras.physics.upatras.gr with SMTP (1.36.108.4/16.2) id AA02910; Tue, 10 Nov 1998 12:52:14 +0200 Message-Id: <36480D4D.CC27254B@physics.upatras.gr> Date: Tue, 10 Nov 1998 11:54:21 +0200 From: garoufal X-Mailer: Mozilla 4.04 [en] (Win95; I) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: about mopac on HP and SGI Content-Type: text/plain; charset=iso-8859-7 Content-Transfer-Encoding: 7bit Dear all I have been trying to install Mopac on an HP and a SGI machines I have taken several courses of action in order to to do it, but the result is failure. The command files which are included in the code, do not work as they are. They need some modifcation. As I am not a computer expert, I caccot handle this problem. I also tried an installation script i found somewhere and got close to install the program, but I finally got a message that the makefie has a syntax error, and when i tried to overcome that syntax error, other errors appeared. I would be most greatfull. if you could give me some piece of advice so as to finally achieve the installation. Yours Sencerely From chemistry-request@www.ccl.net Tue Nov 10 09:29:36 1998 Received: from stthd6.pc.uni-koeln.de (stthd6.pc.Uni-Koeln.DE [134.95.49.46]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA00110 Tue, 10 Nov 1998 09:29:32 -0500 (EST) Received: (from kl@localhost) by stthd6.pc.uni-koeln.de (8.8.6/8.8.6) id PAA09873 for chemistry@www.ccl.net; Tue, 10 Nov 1998 15:29:30 +0100 (MET) From: "Kai Leonhard" Message-Id: <981110152928.ZM9871@stthd6.pc.uni-koeln.de> Date: Tue, 10 Nov 1998 15:29:28 +0100 X-Mailer: Z-Mail (5.0.0 30July97) To: chemistry@www.ccl.net Subject: G94: problems with ambigious geometry MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, I am trying to study the interaction between 2 N2 molecules with G94. My problem: G94 produces different results (MP2 energies) for two geometric configurations which should give the same results because of symmetry considerations. Also all atom-atom distances are the same for both configurations, if you adjust the numerical lables of atoms of the 2. run to those of the 1. run (see below). Does anyone know of a G94 problem that produces such results? Here are my geometries: File 1, Input: %Mem=40MB #MP2/aug-cc-pVDZ Scan NoSymm 0 1 X1 0 0.0 0.0 0.0 N2 0 0.0 0.0 NNhalb N3 0 0.0 0.0 -NNhalb X 1 r 2 alpha 3 0.0 N5 4 NNhalb 1 beta 2 fi N6 4 NNhalb 5 180.0 2 0.0 NNhalb 0.56590107 r 7.0 alpha 0.0 beta 45.0 fi 45.0 It gives the following Z-Matrix and energy: ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 0.565901 3 7 0.000000 0.000000 -0.565901 4 -1 0.000000 0.000000 7.000000 5 7 0.400152 0.000000 6.599848 6 7 -0.400152 0.000000 7.400152 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 N 0.565901 0.000000 3 N 0.565901 1.131802 0.000000 4 X 7.000000 6.434099 7.565901 0.000000 5 N 6.611967 6.047200 7.176913 0.565901 0.000000 6 N 7.410963 6.845956 7.976097 0.565901 1.131802 SCF Done: E(RHF) = -217.905843244 A.U. after 13 cycles Convg = 0.3778D-08 -V/T = 2.0047 S**2 = 0.0000 E2 = -0.6555225370D+00 EUMP2 = -0.21856136578127D+03 The 2. job uses different angles, input: %Mem=40MB #MP2/aug-cc-pVDZ Scan NoSymm 0 1 X1 0 0.0 0.0 0.0 N2 0 0.0 0.0 NNhalb N3 0 0.0 0.0 -NNhalb X 1 r 2 alpha 3 0.0 N5 4 NNhalb 1 beta 2 fi N6 4 NNhalb 5 180.0 2 0.0 NNhalb 0.56590107 r 7.0 alpha 45.0 beta 0.0 fi 0.0 The results: ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 0.565901 3 7 0.000000 0.000000 -0.565901 4 -1 4.949747 0.000000 4.949747 5 7 4.549595 0.000000 4.549595 6 7 5.349900 0.000000 5.349900 ---------------------------------------------------------- (in brackets are the lables of the first run) Distance matrix (angstroms): 1 (4) 2 (5) 3 (6) 4 (1) 5 (2) 1 (4) X 0.000000 2 (5) N 0.565901 0.000000 3 (6) N 0.565901 1.131802 0.000000 4 (1) X 7.000000 6.611967 7.410963 0.000000 5 (2) N 6.434099 6.047200 6.845956 0.565901 0.000000 6 (3) N 7.565901 7.176913 7.976097 0.565901 1.131802 SCF Done: E(RHF) = -217.905843244 A.U. after 15 cycles Convg = 0.8106D-08 -V/T = 2.0047 S**2 = 0.0000 E2 = -0.6555225399D+00 EUMP2 = -0.21856136578412D+03 The SCF energies are the same, but the MP2 ones differ. Yours, Kai Leonhard e-mail: kl@stthd6.pc.uni-koeln.de From chemistry-request@www.ccl.net Tue Nov 10 09:35:03 1998 Received: from email.nist.gov (email.nist.gov [129.6.2.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA00195 Tue, 10 Nov 1998 09:35:03 -0500 (EST) Received: from feldmann.nist.gov (feldmann.nist.gov [129.6.178.78]) by email.nist.gov (8.9.1/8.9.1) with ESMTP id JAA21486; Tue, 10 Nov 1998 09:32:39 -0500 (EST) Received: from localhost (chem@localhost) by feldmann.nist.gov (8.8.8+Sun/8.8.8) with SMTP id JAA19669; Tue, 10 Nov 1998 09:27:04 -0500 (EST) Date: Tue, 10 Nov 1998 09:27:03 -0500 (EST) From: Steve Heller To: ACSMEDI@LISTS.WAYNE.EDU, amber@cgl.ucsf.edu, APPLSPEC@uga.cc.uga.edu, cache@pacificu.edu, CHEMCHAT@UAFSYSB.UARK.EDU, CHEME-L@ULKYVM.LOUISVILLE.EDU, CHEMED-L@atlantis.uwf.edu, CHEMIG@LIST.NIH.GOV, CHEMISTRY@www.ccl.net, CHMINF-L@LISTSERV.INDIANA.EDU, ICS-L@UMDD.UMD.EDU, isisforum-l@mdli.com, ISOGEOCHEM@LIST.UVM.EDU, listproc@msi.com, listserver@ic.ac.uk, mailbase@mailbase.ac.uk, MOL-DIVERSITY@LISTSERV.ARIZONA.EDU, molecular-dynamics-news@mailbase.ac.uk, NATODATA@CC1.KULEUVEN.AC.BE, pdb-l@pdb.pdb.bnl.gov, PHILCHEM@VM.SC.EDU, PLASMACHEM-L@LISTSERV.SYR.EDU, POLYMER@TECHUNIX.TECHNION.AC.IL, SAFETY@LIST.UVM.EDU, spectroscopy-group@mailbase.ac.uk, ToxList@esc_server.syrres.com, ucair-lib@twu.edu Subject: Chemisty & the Internet Meeting Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII This note is to announce that webcasting (video/audio) and/or slides for more tha a dozen of the Chemistry and the Internet (ChemInt'98) meeting talks, held in Irvine CA in September, are now available on the ChemInt web site (www.chemint.org). The ChemInt'99 initial draft program is also available at the same web site. ChemInt'99 will be held in at Georgetown University in Washington DC on September 25-27, 1999. Steve Heller Steve Heller, Guest Researcher NIST/SRD, Mail Stop: 820/113 820 Diamond Avenue, Room 101 Gaithersburg, MD 20899-2310 USA E-mail: chem@feldmann.nist.gov From chemistry-request@www.ccl.net Tue Nov 10 09:39:41 1998 Received: from mercury.chem.nwu.edu (root@mercury.chem.nwu.edu [129.105.116.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA00240 Tue, 10 Nov 1998 09:39:41 -0500 (EST) Received: from b.theory.nwu.edu (b.theory.nwu.edu [129.105.55.21]) by mercury.chem.nwu.edu (8.9.1/8.9.1) with SMTP id IAA18894; Tue, 10 Nov 1998 08:41:09 -0600 (CST) Received: from localhost by b.theory.nwu.edu (950413.SGI.8.6.12) id IAA02174; Tue, 10 Nov 1998 08:39:43 -0600 Date: Tue, 10 Nov 1998 08:39:42 -0600 (CST) From: Vitaly Rassolov X-Sender: rassolov@b.theory.nwu.edu To: "Dale A. Braden" cc: cclpost Subject: Re: CCL:G:wave function stability question In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 9 Nov 1998, Dale A. Braden wrote: > Dear CCL, > > I'm doing DFT calculations on an open-shell transition metal compound > using G94. I saw that 3 of the virtual orbitals had negative eigenvalues: > ..... > ..... > > 1) Am I correct that the stability calculation is NOT guaranteed to > recognize an excited state? Yes. Stability calculation checks if you are in a minimum (stable), or a saddle point (unstable). It can't tell you if you are in the global or a local minimum. > 2) Are negative eigenvalues for virtual orbitals a SURE sign that an > excited state has been obtained? No. Think of a hydrogen in a complete (very large) basis set. All (almost all) bound states will have negative eigenvalues. > 3) In case I really still do have an excited state wave function, is the > only way to direct it towards the ground state to guess which orbitals > should be occupied, and then use guess=(read,alter) to fix their > occupations? (I'd like to avoid hit-or-miss strategies!) Yes. There is no sure procedure that moves you towards the global minimum. But in practice stability calculation does a very good job. I don't know a single case when stable to all perturbations wave function would still be not in the ground state. _______ Vitaly Rassolov rassolov@chem.nwu.edu Chemistry Department tel. (847) 491-3423 Northwestern University fax (847) 491-7713 From chemistry-request@www.ccl.net Fri Nov 6 09:15:15 1998 Received: from guomai.sh.cn ([202.96.206.71]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA26262 Fri, 6 Nov 1998 09:15:12 -0500 (EST) Received: from guomai.sh.cn ([210.74.250.57]) by guomai.sh.cn (8.9.1/8.9.1) with ESMTP id WAA15111 for ; Fri, 6 Nov 1998 22:12:10 +0800 (CST) Message-ID: <36430451.6DEE5AA2@guomai.sh.cn> Date: Fri, 06 Nov 1998 22:14:41 +0800 From: Yubo Fan Reply-To: yubofan@guomai.sh.cn Organization: Department of Chemistry, Fudan University X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: MM2/MM3 Software for Windows 95/98/NT Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I want to do some calculations of the interaction among many (20-50) molecules containing about 30 carbonlike atoms. Can I use MM2 or MM3 methods? If can, please suggest me some suitable softwares for Windows 95/98/NT. Thank you very much. With best regards Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China ============================================================= From chemistry-request@www.ccl.net Fri Nov 6 17:13:44 1998 Received: from hotmail.com (f130.hotmail.com [207.82.251.9]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id RAA02760 Fri, 6 Nov 1998 17:13:38 -0500 (EST) Received: (qmail 21483 invoked by uid 0); 6 Nov 1998 22:12:57 -0000 Message-ID: <19981106221257.21482.qmail@hotmail.com> Received: from 206.114.28.210 by www.hotmail.com with HTTP; Fri, 06 Nov 1998 14:12:56 PST X-Originating-IP: [206.114.28.210] From: "juan andres ramirez" To: CHEMISTRY@www.ccl.net Subject: Help on software!!!! MIME-Version: 1.0 Content-Type: text/plain Date: Fri, 06 Nov 1998 14:12:56 PST Dear CCler´s I am an undergraduate chemistry student trying to finish my thesis. I am looking for a program that allows me to calculate equilibrium compositions if I fix the initial feed composition, the possible reactions and the temperature and pressure conditions. I have found in my research articles a program named MINTAL developed in the E.B.I. but I have no clue on how to get it if anyone here in the list knows about this or any other program of this kind I would certainly be very grateful. Thanking your response Juan Andres Ramirez Universidad Nacional de Colombia Facultad de Ciencias Departamento de Quimica Laboratorio de Combustibles ______________________________________________________ Get Your Private, Free Email at http://www.hotmail.com From chemistry-request@www.ccl.net Sat Nov 7 14:17:03 1998 Received: from ralun.usach.cl (ralun.usach.cl [158.170.64.21]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA08558 Sat, 7 Nov 1998 14:16:59 -0500 (EST) Received: from lauca.usach.cl (lauca.usach.cl [158.170.64.28]) by ralun.usach.cl (8.8.5/8.8.8) with ESMTP id RAA11677 for ; Sat, 7 Nov 1998 17:14:32 -0300 (CDT) Received: from gcardena.usach.cl (sar80.usach.cl [158.170.72.80]) by lauca.usach.cl (8.6.12/8.6.12) with SMTP id QAA18334 for ; Sat, 7 Nov 1998 16:17:50 -0300 Message-Id: <3.0.5.32.19981107162334.007ca210@lauca.usach.cl> X-Sender: gcardena@lauca.usach.cl (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) Date: Sat, 07 Nov 1998 16:23:34 -0400 To: CHEMISTRY@www.ccl.net From: "Dr. Gloria I. Cardenas-Jiron" Subject: fsync in gaussian Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" What is the means of ...fsync failed in NtrExl... in a single point calculation of Gaussian 98, it not finish the convergence and appears that message. Thanks a lot, Gloria Dr. Gloria I. Cardenas-Jiron ---------------------------- Departamento de Quimica Fisica, Facultad de Quimica, Pontificia Universidad Catolica de Chile, Casilla 306, Correo 22, Santiago, CHILE. Fax:(56-2) 286.2219 From chemistry-request@www.ccl.net Tue Nov 10 13:06:54 1998 Received: from nz15.rz.uni-karlsruhe.de (nz15.rz.uni-karlsruhe.de [129.13.64.15]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA05717 Tue, 10 Nov 1998 13:06:51 -0500 (EST) Received: from tchibm3.chemie.uni-karlsruhe.de (stefan@tchlinux10.chemie.uni-karlsruhe.de [129.13.107.205]) by nz15.rz.uni-karlsruhe.de with esmtp id 0zdIAZ-0004nw-00; Tue, 10 Nov 1998 19:05:35 +0100 Sender: stefan@www.ccl.net Message-ID: <36489A44.D1F619DB@tchibm3.chemie.uni-karlsruhe.de> Date: Tue, 10 Nov 1998 20:55:48 +0100 From: Stefan Dapprich Organization: University of Karlsruhe X-Mailer: Mozilla 4.05 [en] (X11; I; Linux 2.0.30 i686) MIME-Version: 1.0 To: Steven Creve CC: chemistry@www.ccl.net Subject: Re: CCL:G:G98:ONIOM References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Steven Creve wrote: > I think I do not quite understand the input syntax for ONIOM in G98. > Suppose I want to compute t-Bu-P (tertiary butyl phosphinidene), with PH > as model, P-CH3 as intermediate, and P-tBu as real system. > Should the input look like this? > > P coord > C " Medium H > C " Low H > H " Low > H " Low > H " Low > C " Low H > H " Low > H " Low > H " Low > C " Low H > H " Low > H " Low > H " Low Steven: At first glance your input seems to be o.k. (though you've got a really small model system). However, if you specify the coordinates in Z-matrix form instead of cartesians, the first three atoms always belong to the model system (this is due to certain limitations of the G98 input parser). Hope this helps, Stefan -- +----------------------------------------+ Dr. Stefan Dapprich Institut fuer Physikalische Chemie Universitaet Karlsruhe D-76128 Karlsruhe Phone ++49-721-608-7229 Fax ++49-721-608-4856 +----------------------------------------+ From chemistry-request@www.ccl.net Tue Nov 10 16:02:31 1998 Received: from jasper.uor.edu (JASPER.UOR.EDU [192.251.139.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id QAA17480 Tue, 10 Nov 1998 16:02:30 -0500 (EST) Received: by jasper.uor.edu; id AA00739; Tue, 10 Nov 1998 13:04:04 -0800 Message-Id: <3648AA30.5B12@uor.edu> Date: Tue, 10 Nov 1998 13:03:44 -0800 From: Barbara Murray Reply-To: bmurray@jasper.uor.edu Organization: University of Redlands X-Mailer: Mozilla 3.0Gold (Win16; U) Mime-Version: 1.0 To: chemistry@www.ccl.net, chemed-l@atlantis.uwf.edu Subject: pharmaceutical chemistry References: <36489A44.D1F619DB@tchibm3.chemie.uni-karlsruhe.de> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I have a student who is a senior chemistry major who is a good student. She is interested in pharmaceuticals and drug development but is not interested in becoming a pharmacist (she thinks). She would like to go to graduate school but is not sure what kind of program to apply to. She is currently doing her senior research project with me on computational chemistry of a series of biologically active drugs. Any ideas about graduate programs in chemistry or some integrated programs that would fit her interests? You may reply to me off list. -- *********************************************************************** Barbara Murray bmurray@uor.edu Chemistry Department 909-793-2121 ext 2374 University of Redlands FAX 909-793-2029 1200 E Colton, PO Box 3080 Redlands, CA 92373-0999 From chemistry-request@www.ccl.net Tue Nov 10 22:35:01 1998 Received: from hestia.its.deakin.edu.au (hestia.its.deakin.edu.au [128.184.136.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id WAA19622 Tue, 10 Nov 1998 22:34:58 -0500 (EST) Received: from [128.184.88.60] (ara10.bcs.deakin.edu.au [128.184.88.60]) by hestia.its.deakin.edu.au (8.8.8/8.8.8) with ESMTP id OAA09696 for ; Wed, 11 Nov 1998 14:34:37 +1100 (EST) X-Sender: lim@128.184.136.2 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 11 Nov 1998 11:26:29 +1000 To: chemistry@www.ccl.net From: "Kieran F Lim (Lim Pak Kwan)" Subject: CCL: short summary -- a good graphing analysis package thank you to everyone who contributed. >We are seeking a dual platform (Mac and PC) graphing and analysis >package. This should have the ability to do > - curve fitting (including user-defined functions) > - 2-d and 3-d plots > - plots suitable for insertion into both hardcopy and electronic > documents (not everthing does the latter well!) the concensus seems to be: 1. Igor Pro Mac and PC http://www.wavemetrics.com http://macweek.zdnet.com/mw_1017/news_igor.html 2. Origin PC only http://www.microcal.com 3. symbolic algebra, spreadsheet programs, etc -- eg Mathematica http://www.wolfram.com MatLAB http://www.mathworks.com MicroSoft Excel a full summary is posted separately. thank you again to everyone. Kieran ------------------------------------------------------------ Dr Kieran F Lim Biol. and Chemical Sciences (Lim Pak Kwan) Deakin University ph: + [61] (3) 5227-2146 Geelong VIC 3217 fax: + [61] (3) 5227-1040 AUSTRALIA mailto:lim@deakin.edu.au http://www.deakin.edu.au/~lim From chemistry-request@www.ccl.net Tue Nov 10 23:09:58 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA19709 Tue, 10 Nov 1998 23:09:57 -0500 (EST) Received: from copland.udel.edu (copland.udel.edu [128.175.13.92]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id XAA09956 for ; Tue, 10 Nov 1998 23:09:48 -0500 (EST) Received: from wotan.duch.udel.edu (wotan.duch.udel.edu [128.175.54.25]) by copland.udel.edu (8.8.8/8.8.8) with SMTP id XAA29926 for <@copland.udel.edu:chemistry@ccl.net>; Tue, 10 Nov 1998 23:09:46 -0500 (EST) Received: by wotan.duch.udel.edu (940816.SGI.8.6.9/951211.SGI) id VAA02930; Tue, 10 Nov 1998 21:35:46 -0500 Date: Tue, 10 Nov 1998 21:35:45 -0500 (EST) From: Steve Bennett To: CCL Users Subject: g98 freq run Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII While attempting a frequency calculation with G98, I experienced a crash with the following error. (Enter /usr/programs/g98/l716.exe) Illegal unit 0 passed to NtrAsy. Error termination in NtrErr: NtrErr called from NtCkOU #1. I am at a loss to explain it. Any suggestions? Thanks in advance Steven D. Bennett University of Delaware Department of Chemistry 304A Drake Hall (302) 831-8720 sbennett@wotan.duch.udel.edu (302) 737-8485 http://udel.edu/~sbennett/ In a world without walls or fences, what use do we have for windows or gates?