From arun@chem.iitb.ernet.in Tue Mar 3 00:15:30 1998 Received: from mailhost.iitb.ac.in for arun@chem.iitb.ernet.in by www.ccl.net (8.8.3/950822.1) id XAA00034; Mon, 2 Mar 1998 23:27:46 -0500 (EST) Received: (qmail 608 invoked from network); 3 Mar 1998 04:33:43 -0000 Received: from ether.chem.iitb.ernet.in (arun@144.16.103.129) by mailhost.iitb.ac.in with SMTP; 3 Mar 1998 04:33:43 -0000 Received: from localhost (arun@localhost) by ether.chem.iitb.ernet.in (8.8.5/8.8.7-IITB-with-MX) with SMTP id JAA12059 for ; Tue, 3 Mar 1998 09:58:25 +0530 Date: Tue, 3 Mar 1998 09:58:24 +0530 (IST) From: Arun Venkatnathan Reply-To: Arun Venkatnathan To: "'CCL'" Subject: 3D-Plotting Package Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CClers, I am currently using Surfer on DOS as a 3D plotting package to plot molecular orbitals. But I am unable to compose 2 or more graphs on one page using Surfer. Can anyone suggest some other free 3D surface plotting packages (other than gnuplot) which run on DOS or Windows 95/NT or Unix platforms and works much better than Surfer. Thanks in advance. - Arun Venkatnathan Research Scholar Department of Chemistry Indian Institute of Technology, Bombay 400 076. email: arun@chem.iitb.ernet.in From tapas@risky3.thchem.siu.edu Tue Mar 3 06:15:25 1998 Received: from risky3.thchem.siu.edu for tapas@risky3.thchem.siu.edu by www.ccl.net (8.8.3/950822.1) id FAA01368; Tue, 3 Mar 1998 05:25:00 -0500 (EST) Received: (from tapas@localhost) by risky3.thchem.siu.edu (AIX4.2/UCB 8.7/8.7) id EAA19814; Tue, 3 Mar 1998 04:24:06 -0600 (CST) Date: Tue, 3 Mar 1998 04:24:00 -0600 (CST) From: Tapas Kar To: Arun Venkatnathan cc: "'CCL'" Subject: Re: CCL:3D-Plotting Package In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi You can try with MOLDEN. Here is what u need to do ftp ftp.caos.kun.nl User: anonymous passwd: your login-name ftp> cd pub/molden ftp> binary ftp> get molden2.3.tar tapasB On Tue, 3 Mar 1998, Arun Venkatnathan wrote: > > Dear CClers, > > I am currently using Surfer on DOS as a 3D plotting package to plot > molecular orbitals. But I am unable to compose 2 or more graphs on one > page using Surfer. Can anyone suggest some other free 3D surface plotting > packages (other than gnuplot) which run on DOS or Windows 95/NT or Unix > platforms and works much better than Surfer. > > Thanks in advance. > > > - Arun Venkatnathan > Research Scholar > Department of Chemistry > Indian Institute of Technology, > Bombay 400 076. > > email: arun@chem.iitb.ernet.in > > > ----------------- Tapas Kar, Ph. D Asst. Scientist Department of Chemistry Southern Illinois University at Carbondale Illinois 62901-4409 Fax: (618) 453 6408 Tel: (618) 453 6433 From mitht@deom.chph.ras.ru Tue Mar 3 06:26:05 1998 Received: from deom.chph.ras.ru for mitht@deom.chph.ras.ru by www.ccl.net (8.8.3/950822.1) id FAA01509; Tue, 3 Mar 1998 05:59:58 -0500 (EST) Received: from deom.chph.ras.ru (root@localhost [127.0.0.1]) by deom.chph.ras.ru (8.8.3/8.8.3) with ESMTP id NAA08133 for ; Tue, 3 Mar 1998 13:59:11 +0300 Message-ID: <34FBE1AE.5EACD2EB@deom.chph.ras.ru> Date: Tue, 03 Mar 1998 13:55:42 +0300 From: platonov X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: The calculation with ROHF keyword. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear collegues! I perform geometry optimisation for anion-radical 1,8-(NO2)2-4,5-(CF2OCF2)- C10H4 in GAUSSIAN-94 (in ab-initio methods with basises - 4-31G, 4-31G*, 6-31G*, 6-31+G*, 6-31+G**) and have faced with following error when specifying ROHF keyword: OUTPUT EXAMPLE: *************************************** Gaussian 94: SGI-G94RevD.1 1-Feb-1996 3-Mar-1998 *************************************** %Nproc=1 This run will use up to 1 processors. %chk=g94.Stilb2.040.chk ----------------------------------------------------------------- # ROHF/PM3 Guess=Huckel FOpt=(Z-Matrix) # Pop=Full SCF(Conver=10) ----------------------------------------------------------------- Failure in RteDef: JType= 7 IPrc1= 8 MaxDer=0 JP= 8 JD=1. Error termination via Lnk1e in /usr/people/g94d/g94/l1.exe. Job cpu time: 0 days 0 hours 0 minutes 0.8 seconds. File lengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 2 Scr= 1 Thank you. Sincerely Yours D. Platonov. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Dmitrii V. Platonov, postgraduate student Moscow Lomonosov State Academy of Fine Chemical Technology. 117571, Moscow, Russia phone: (095)515-24-37 e-mail:MITHT@DEOM.CHPH.RAS.RU !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! From turner@ocisgi28.unizh.ch Tue Mar 3 08:15:28 1998 Received: from ocisgi28.unizh.ch for turner@ocisgi28.unizh.ch by www.ccl.net (8.8.3/950822.1) id HAA01797; Tue, 3 Mar 1998 07:42:28 -0500 (EST) Received: from ocisgi28.unizh.ch (localhost [127.0.0.1]) by ocisgi28.unizh.ch (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id NAA20792 for ; Tue, 3 Mar 1998 13:33:02 +0100 Sender: turner@ocisgi28.unizh.ch Message-ID: <34FBF87E.AC63B5DF@ocisgi28.unizh.ch> Date: Tue, 03 Mar 1998 13:33:02 +0100 From: Alexander J Turner Organization: OCI - University of Zurich X-Mailer: Mozilla 4.04 [en] (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: CORBA classes for chemical structures Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi! Does anyone know of emerging or well established CORBA classes for transmission of chemical structures? Any pointers will be summered. Alex -- ---------------------------------------------------------------------- | Dr. Alexander J Turner | | | Universitaet Zuerich |Tel.: (41)-1-6354239 | | Organisch-Chemisches Institut|Fax: (41)-1-6356812 | | Winterthurerstrasse 190 | | | CH-8057 Zuerich |E-Mail: turner@ocisgi28.unizh.ch | | Switzerland | | |----------------------------------------------------------------------| | http://www.unizh.ch/oci/group.pages/thiel/persons/turner/turner.html | ---------------------------------------------------------------------- From gaussian.com!moses@lorentzian.com Tue Mar 3 13:15:30 1998 Received: from relay5.UU.NET for gaussian.com!moses@lorentzian.com by www.ccl.net (8.8.3/950822.1) id NAA05062; Tue, 3 Mar 1998 13:09:38 -0500 (EST) Received: from uucp4.UU.NET by relay5.UU.NET with SMTP (peer crosschecked as: uucp4.UU.NET [192.48.96.35]) id QQefdg29149; Tue, 3 Mar 1998 13:09:35 -0500 (EST) Message-Id: Received: from m10.UUCP by uucp4.UU.NET with UUCP/RMAIL ; Tue, 3 Mar 1998 13:09:34 -0500 Received: by m10.lorentzian.com; Tue, 3 Mar 1998 14:04:36 -0500 Received: by mousse.gaussian.com; Tue, 3 Mar 1998 13:11:30 -0500 From: gaussian.com!moses@lorentzian.com (David Moses) Subject: Gaussian Workshop in Rome To: CHEMISTRY@www.ccl.net Date: Tue, 3 Mar 1998 13:11:30 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit CASPUR and Digital Equipment Corporation are pleased to announce: INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE Date: April 21-24, 1998 Location: University of Rome "La Sapienza" Consorzio per le Applicazioni di Supercalcolo per Universita'e Ricerca (CASPUR) at the University of Rome "La Sapienza" in conjunction with Digital Equipment Corporation (DEC) are pleased to sponsor "Introduction to Gaussian: Theory and Practice." This workshop will be presented by representatives of Gaussian, Inc. Additional details and registration information on the workshop can be obtained by visiting: www.caspur.it/gw98 or you can contact: Workshop Coordinator Gaussian, Inc. Carnegie Office Park, Bldg. 6 Pittsburgh, PA 15106 Telephone: 412/279-6700 Fax: 412/279-2118 email: info@gaussian.com From elewars@alchemy.chem.utoronto.ca Tue Mar 3 15:15:29 1998 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id OAA05443; Tue, 3 Mar 1998 14:16:18 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id OAA02921 for chemistry@www.ccl.net; Tue, 3 Mar 1998 14:16:19 -0500 (EST) Date: Tue, 3 Mar 1998 14:16:19 -0500 (EST) From: "E. Lewars" Message-Id: <199803031916.OAA02921@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: SEMI(-?)EMPIRICAL 1998 March 3 >From: E. Lewars elewars@trentu.ca ======================== Concerning the use of hyphens: ------------------ And of course that's _quotation marks_, not "quotation markes". E. Lewars =========================