From CTARG@Levels.UniSA.Edu.Au Mon Nov 11 02:12:36 1996 Received: from LV.Levels.UniSA.Edu.Au for CTARG@Levels.UniSA.Edu.Au by www.ccl.net (8.8.2/950822.1) id BAA10437; Mon, 11 Nov 1996 01:41:31 -0500 (EST) From: Received: from Levels.UniSA.Edu.Au by Levels.UniSA.Edu.Au (PMDF V5.0-7 #16957) id <01IBQ6X2QOWW9LX663@Levels.UniSA.Edu.Au> for chemistry@www.ccl.net; Mon, 11 Nov 1996 17:10:55 +0930 Date: Mon, 11 Nov 1996 17:10:55 +0930 Subject: HPGL files creasted by MOPAC DENSITY To: chemistry@www.ccl.net Message-id: <01IBQ6X2RHUA9LX663@Levels.UniSA.Edu.Au> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear all, I am having a slight problem dealing with the electron density HPGL files generated by MOPAC DENSITY. I am able to read them into WORD but I would like to change the colour of the contours - for instance to dotted and solid both in black for positive and negative electron densities. Does anybody know of a way to do this - for instance are there lines in the HPGL files that I can edit? Thanks very much Andrea From Geoffrey@averell.umh.ac.be Mon Nov 11 05:12:38 1996 Received: from averell.umh.ac.be for Geoffrey@averell.umh.ac.be by www.ccl.net (8.8.2/950822.1) id EAA14727; Mon, 11 Nov 1996 04:50:26 -0500 (EST) From: Received: by averell.umh.ac.be (AIX 3.2/UCB 5.64/4.03) id AA23118; Mon, 11 Nov 1996 10:43:11 +0100 Message-Id: <9611110943.AA23118@averell.umh.ac.be> Subject: Error message with g94 To: chemistry@www.ccl.net (CCL Computational Chemistry List) Date: Mon, 11 Nov 1996 10:43:11 +0100 (NFT) X-Mailer: ELM [version 2.4 PL0] Content-Type: text Dear CCl'ers, I'm performing DFT calculations with gaussian94 on heavy metals by using pseudopotentials. During the optimization of these systemes, i have the following message: "No unpruned grid is available for this atom.", how can i avoid it ? Is it due to my pseudopotential's parameters?. If i use the Becke-Lee Yang Parr's functional, i have an other message: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. No unpruned grid is available for this atom. No unpruned grid is available for this atom. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Warning! Spurious integrated density: NE= 38 Integral= 36.31129 Tolerance=1.00D-03 Consistency failure #2 in CalDSu. Error termination via Lnk1e in /local/g94/l502.exe. Job cpu time: 0 days 0 hours 1 minutes .2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Is there somebody who could help me? Best regards, Geoffrey Pourtois **************************************************************** * Geoffrey Pourtois, PhD student * * Service de Chimie des Materiaux Nouveaux * * Center for Research in Molecular Electronics and Photonics * * University of Mons-Hainaut * * 20, Place du Parc, B-7000 Mons, BELGIUM * * e-mail : Geoffrey@averell.umh.ac.be * * fax : +32 65 37 3366 * * +32 65 37 3054 * * tel : +32 65 37 3363 * **************************************************************** From ansu@thon.csb.ki.se Mon Nov 11 10:12:41 1996 Received: from e45.it.ki.se for ansu@thon.csb.ki.se by www.ccl.net (8.8.2/950822.1) id JAA15731; Mon, 11 Nov 1996 09:45:50 -0500 (EST) From: Received: from thon.csb.ki.se (thon.csb.ki.se [130.237.204.199]) by e45.it.ki.se (8.7.5/8.7.3) with SMTP id PAA11248 for ; Mon, 11 Nov 1996 15:44:13 +0100 (MET) Received: from pike.csb.ki.se by thon.csb.ki.se (4.1/SMI-4.1) id AA14731; Mon, 11 Nov 96 15:48:08 +0100 Received: from localhost by pike.csb.ki.se; (5.65/1.1.8.2/03May94-0316PM) id AA02159; Mon, 11 Nov 1996 15:45:20 +0100 Message-Id: <9611111445.AA02159@pike.csb.ki.se> To: chemistry@www.ccl.net Cc: ansu@e45.it.ki.se Subject: ESP units in MOPAC Date: Mon, 11 Nov 96 15:45:19 +0100 X-Mts: smtp Dear all, I apologize for the silly question but could you please tell me in what units the potential is output in the ESP module of MOPAC6 (unit 21)? I couldn't find it in the manual, and the original ref. is not available here at the moment. Thanks in advance Ansuman Lahiri Center for Structural Biochemistry Karolinska Institutet E-mail:ansu@csb.ki.se Fax: +46-8-608-9290 Tel: +46-8-608-9193 From cburkhart@goodyear.com Tue Nov 5 13:11:26 1996 Received: from goodyear.com for cburkhart@goodyear.com by www.ccl.net (8.8.2/950822.1) id MAA03205; Tue, 5 Nov 1996 12:57:53 -0500 (EST) Received: from rdsrv2 (rdsrv2.goodyear.com) by goodyear.com (4.1/SMI-4.1) id AA12876; Tue, 5 Nov 96 12:57:48 EST Received: from rds2721 by rdsrv2 (4.1/SMI-4.1) id AA00545; Tue, 5 Nov 96 12:57:48 EST Sender: burkhart@goodyear.com Message-Id: <327F8004.41C6@goodyear.com> Date: Tue, 05 Nov 1996 12:57:24 -0500 From: Craig Burkhart Organization: Goodyear Research X-Mailer: Mozilla 2.02S (X11; I; IRIX64 6.2 IP28) To: Computational Chemistry List Subject: SUMMARY: Hydrocarbon Forcefields Dear Netters, After much clacking of virtual tongues and over 25 responses from many parts of cyberspace, I am finally delivering on the promised summary of responses concerning liquid state simulations of alkanes/alkenes. Before proceding, much thanks is in order to the following people-- On forcefields: Bill Jorgensen (Yale), Ilja Siepmann (UMinn), David Maxwell (DuPont-Merck), Erin Duffy (Yale) and Andreas Bick (MSI) On methodology: Mike Kotelyanskii (UDelaware), Ilja Siepmann, Eric Wallis (Phillips Petroleum) and Carol Parrish (Columbia) ...And now on to the summary :) My Queries: 1) Do you have experience with liquid density NpT MD simulations of branched hydrocarbons? 2) If so, can you point me in the direction of a forcefield which you have found appropriate for the calculation of liquid densities and delta-Hvap? 1) Concerning experience/methods: Mike Kotelyanskii and Ilja Siepmann reminded me of an old rule of thumb concerning cutoffs--that you should put them at a place where g(r) is structureless; that is, where g(r) is close to unity. Good point. Most of us learn this along the way and then promptly forget about it. This brought up an important back-and-forth about the nature of how one deals with long-ranged nonbonded interactions (van der Waals and coulombic). Most of my simulations were underestimating the densities of my alkanes by 5-7% or so. I was basically using nonbonded cutoffs with smooth splines in about the 8-8.5 Angstrom range. This turns out to be way too short, and if you look at the g(r) you realize that there is significant liquid structure in this range. I redid a few of my alkane simulations using 12-13 Angstrom cutoffs. The net result is that I gained about 2% in density so that my errors were now in the 4% range using Jorgensen's 1994 OPLS-AA. For this I thank Mike Kotelyanskii for being persistent enough in prodding me to look at the effect of cutoffs. We now turn our attention to the question of "tail corrections". Tail corrections are done to handle the effect of truncating the nonbonded potential. That is, it corrects the tail that exists past the cutoff. For strictly van der Waals interactions, this correction is always attractive (this may not be true with electrostatics). The standard method is discussed in detail in Allen & Tildesley's book "Computer Simulation of Liquids". Note however that this correction is most applicable in hydrocarbon liquids for NVT ensembles. This is no problem for software using Monte Carlo (MC) dynamics, which recalculates the "tail term" only when a volume move, or some suitable interval, occurs. My thanks to Eric Wallis in discussing his experience with MC tail corrections. It is however a problem in standard Newtonian (MD) dynamics using the NpT (Gibbs) ensemble, where both molecules and system volume are constantly changing. In this instance, using the Ewald summation may be a more viable approach. A useful implementation of this method for both coulombic and Lennard- Jones potentials is given by Karasawa & Goddard, J. Phys. Chem. 93, 7320(1989). It is basically a generalization of Donald Williams' "accelerated convergence" technique (see his series of Acta Cryst. articles in the late 60's-early 70's) which was based on Ewald's seminal work. This newest rendition of the Ewald sum has its advantages over systematically increasing your nonbonded cutoff. It computes an estimate of the full long-ranged interaction which is dependent only on your convergence criteria. I've have used a 0.01 kcal/mole/atom cutoff with good success. The bottom line is that the use of the Ewald method reduces my density errors to about 3% using the 1994 OPLS-AA. 2) Concerning forcefields: There are 3 groups currently working on improving liquid alkane/alkene forcefields, each with a slightly different emphasis. Bill Jorgensen's group (which includes past members David Maxwell and Erin Duffy) has published a great deal on their Optimized Potentials for Liquid Simulations (OPLS) approach. Professor Jorgensen has informed me that a new OPLS-AA forcefield will be published in an upcoming J. Amer. Chem. Soc. November issue. He maintains that OPLS-AA(1996) will give densities generally within 2%. With his help, I'm currently running a test on a branched alkane liquid cell. My thanks to Bill Jorgensen for helping me with the details of implementing OPLS-AA. The second group involves Ilja Siepmann's recent collaborations. He has published work with B Smit, S Balasubramanian, C Mundy and ML Klein on united-atom approaches to hydrocarbon liquid critical parameters (critical density, temperature, ...) and solute partitioning. His approach may be appealing for polymer based problems as well. His most recently published work [S Balasubramanian, ML Klein and JI Siepmann, J. Phys. Chem. 1996, 100, 11960] use an updated forcefield. He informs me that they, too, are putting the finishing touches on this forcefield, which is due to be published next year; he has upcoming articles submitted to Mol. Phys. and Fluid Phase Eq. which may be of use to this audience. The third group involves Andreas Bick and coworkers at MSI. They are currently revamping the Biosym PCFF parameterization for liquids. However, it is only available at this time to their consortium members, and may be published sometime in the next year (we hope). Summary: The Jorgensen OPLS-AA forcefield, coupled with the appropriate long-range corrections may be the most comprehensive method of currently dealing with liquid hydrocarbons of small-to-intermediate size. However, Siepmann's forcefield may be also useful depending on the properties you wish to simulate, and may be more appropriate for long-chain systems. As always, I thank the members of the CCL for their help. Even if Jan doesn't want to burn bandwidth on debating the CCL's survival, I must add my $0.02 worth :). IMHO it is a unique GLOBAL resource and that we should do what is necessary to guarantee its survival. Time to put your money where your mouth is... Sincerely yours, Craig. -- ---------------------------------------------------------------------------- ! ONLY 102 DAYS 'TIL SPRING TRAINING ! ONLY 102 DAYS 'TIL SPRING TRAINING ! ----------------------------------+----------------------------------------- Papernet: Craig W. Burkhart |"I believe in the Church of Baseball. I've Goodyear Research |tried all the major religions and most of 142 Goodyear Blvd. |the minor ones...but there's too much Akron, OH 44305 |guilt in religion--you see there's no Mouthnet: 330.796.3163 |guilt in baseball...The only church that Faxnet: .3304 |really feeds the soul, day in and day out, Internet: cburkhart@goodyear.com |is the Church of Baseball". |--Annie Savoy, "Bull Durham" ----------------------------------+----------------------------------------- !!! WAIT 'TIL NEXT YEAR !!! WAIT 'TIL NEXT YEAR !!! WAIT 'TIL NEXT YEAR !!! ---------------------------------------------------------------------------- From ccl@www.ccl.net Wed Nov 6 23:11:43 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.2/950822.1) id WAA15184; Wed, 6 Nov 1996 22:23:05 -0500 (EST) Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by bedrock.ccl.net (8.8.2/950822.1) id WAA08359; Wed, 6 Nov 1996 22:23:02 -0500 (EST) From: Received: from [138.194.40.204] (mac-40204.chem.csiro.au) by auric.chem.csiro.au with SMTP id AA10383 (5.67b/IDA-1.5 for chemistry@ccl.net); Thu, 7 Nov 1996 14:19:03 +1100 Date: Thu, 7 Nov 1996 14:19:03 +1100 Message-Id: To: Australian Science - Australia's Future Date: Thu, 7 Nov 1996 14:22:18 +1000 To: anchodd@postoffice.utas.edu.au, chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net From: "Dr. Dave Winkler" Subject: Provisional program for ChIN molecular design symposium at 7ACC Cc: iwata@race.u-tokyo.ac.jp Call for papers: ONE DAY SYMPOSIUM ON COMPUTATIONAL CHEMISTRY AND MOLECULAR DESIGN at the 7th Asian Chemical Congress(6ACC) 16-20 May 1997 International Conference Centre HIROSHIMA, JAPAN The symposium will cover research in computational chemistry, molecular design of drugs and materials and bio-organic chemistry. The symposium will follow a similar format to that of the successful computational chemistry symposia held at the 5th Asian Chemical Congress in Kuala Lumpur in 1993 and 6th Asian Chemical Congress in Manila in 1995. Papers discussing research conducted in any of these broad areas are now requested by the Symposium convenors. Requests for further information on the computational chemistry symposium, and expressions of interest, should be directed to the convenors:- Dr. David Winkler Phone: 61-3-9542-2244 Principal Research Scientist Fax: 61-3-9543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Rosebank MDC D.Winkler@chem.csiro.au Clayton 3168 Australia Prof. Xu Zhihong Laboratory of Computer Chemistry Academia Sinica xu@lcc.icm.ac.cn Beijing Abstracts of papers (one inch margins, A4 paper, single spaced 10 point Times, Courier, Pica or Elite typeface, title in bold capitals) should be submitted to the Secretariat as soon as possible. Please send copies to the computational chemistry convenor as well. P R O G R A M SESSION 1 MOLECULAR DESIGN OF BIOACTIVE AGENTS 0900-0930 Prof. Toshio Fujita (Fujitsu Kansai, Japan) - "Experimental Theoretical Chemistry: A Contradiction in Terms?" 0930-1000 Prof. Yoshi Takahashi (Toyohashi Institute of Technology, Japan) 1000-1030 Contributed paper 1030-1100 MORNING TEA SESSION 2 MOLECULAR DESIGN OF MATERIALS 1100-1130 Dr. Suichi Iwata (University of Tokyo, Japan) 'Dealing with complexity in the current information environment' 1130-1200 Dr. Xiaoxia Li (LCC, Academia Sinica)- "Internet Network System and Resources for Chemistry- The Internet in China and WWW for ChIN" 1200-1230 Contributed paper. 1230-1400 LUNCH SESSION 3 NEW FRONTIERS IN COMPUTATIONAL CHEMISTRY 1400-1430 Prof. Warren Hehre (Wavefunction Inc)- "Conformations of C60 analogues" 1430-1500 Prof. Eiji Osawa (Toyohashi University of Technology, Japan)- "Molecular orbital studies of conducting polymers" 1500-1530 Contributed paper 1530-1600 AFTERNOON TEA SESSION 4 THEORY AND EXPERIMENT IN CHEMISTRY 1600-1630 Dr. Dave Winkler (CSIRO Australia) "Use of DFT and EMS to Study Strained Ring Structures" 1630-1700 Contributed paper Cheers, Dave Dr. David A. Winkler Voice: 61-3-9542-2477 Principal Research Scientist Fax: 61-3-9543-8160 CSIRO Division of Chemicals and Polymers http://www.csiro.au Private Bag 10,Clayton South MDC, http://www.wark.csiro.au Clayton 3169, Australia From cdac.ernet.in!gadre@parcom.ernet.in Thu Nov 7 06:11:46 1996 Received: from sangam.ncst.ernet.in for cdac.ernet.in!gadre@parcom.ernet.in by www.ccl.net (8.8.2/950822.1) id FAA16855; Thu, 7 Nov 1996 05:41:18 -0500 (EST) Received: (from root@localhost) by sangam.ncst.ernet.in (8.7.5) id QAA19616 for CHEMISTRY@www.ccl.net; Thu, 7 Nov 1996 16:15:08 +0530 (GMT+05:30) >Received: from parcom.UUCP by iucaa (4.1/SMI-4.1) id AA04086; Thu, 7 Nov 96 12:28:43+050 Received: from parcom by sangam.ncst.ernet.in; Thu, 7 Nov 1996 16:15 GMT Received: from parcom.UUCP by iucaa (4.1/SMI-4.1) id AA04086; Thu, 7 Nov 96 12:28:43+050 Received: by parcom.cdac.ernet.in (4.1/SMI-4.1) id AA28137; Thu Nov 7 12:03:32 1996 (GMT + 0530) Date: Thu Nov 7 12:03:32 1996 (GMT + 0530) From: gadre@cdac.ernet.in Message-Id: <9611070633.AA28137@parcom.cdac.ernet.in> To: CHEMISTRY@www.ccl.net Dear Sirs : We are looking for optimization routines incorporating Simulated Annealing. Are there any web sites or references? Thank You, Shridhar Gadre (e-mail : gadre@parcom.ernet.in ; gadre@unipune.ernet.in) From ccl@www.ccl.net Thu Nov 7 17:11:55 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.2/950822.1) id RAA23540; Thu, 7 Nov 1996 17:11:13 -0500 (EST) Received: from nmho05u.rohmhaas.com for rahsjc@rohmhaas.com by bedrock.ccl.net (8.8.2/950822.1) id RAA28281; Thu, 7 Nov 1996 17:11:07 -0500 (EST) Received: by nmho05u.rohmhaas.com; id RAA21374; Thu, 7 Nov 1996 17:12:04 -0500 (EST) Received: from walrus.sh.rohmhaas.com(136.141.244.65) by nmho05u.rohmhaas.com via smap (V3.1.1) id xma021309; Thu, 7 Nov 96 17:11:45 -0500 Received: from localhost by walrus.sh.rohmhaas.com (AIX 3.2/UCB 5.64/4.03) id AA16848; Thu, 7 Nov 1996 17:10:19 -0500 Date: Thu, 7 Nov 1996 17:10:18 -0500 (EST) From: "Subhas J. Chakravorty" X-Sender: rahsjc@walrus.sh.rohmhaas.com To: chemistry@ccl.net Subject: MOPAC93. Message-Id: We would like tthe URL for MOPAC-93. The one on the CCL gives FILE NOT found. We need the report on the bug-fixes Subhas J. Chakravorty, sjchakravorty@rohmhaas.com (215)-619-5481 Rohm and Haas Company Spring House, PA-19447 ************************************************************************** Disclaimer : Opinions in the above text are not of Rohm and Haas Company + ************************************************************************** From boyd@chem.iupui.edu Fri Nov 8 16:12:07 1996 Received: from indyvax.iupui.edu for boyd@chem.iupui.edu by www.ccl.net (8.8.2/950822.1) id PAA00512; Fri, 8 Nov 1996 15:51:24 -0500 (EST) Received: from macgw.chem.iupui.edu (134.68.137.71) by INDYVAX.IUPUI.EDU (PMDF V5.0-5 #5862) id <01IBLX9OECLS00BQDF@INDYVAX.IUPUI.EDU> for chemistry@www.ccl.net; Fri, 08 Nov 1996 15:51:19 -0500 Date: Fri, 08 Nov 1996 15:43:59 -0500 From: Boyd Subject: RCC: free books To: OSC CCL Message-id: CCLers: Just a friendly reminder: we will be giving away free volumes of "Reviews in Computational Chemistry" in 1997. You have only 7 weeks left in 1996 to become eligible. See our home page at http://chem.iupui.edu/~boyd/rcc.html for details. Thanks, Don Donald B. Boyd, Ph.D. Research Professor of Chemistry Editor, REVIEWS IN COMPUTATIONAL CHEMISTRY Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Internet boyd@chem.iupui.edu From unipune.ernet.in!gadre@iucaa.ernet.in Sat Nov 9 08:12:14 1996 Received: from sangam.ncst.ernet.in for unipune.ernet.in!gadre@iucaa.ernet.in by www.ccl.net (8.8.2/950822.1) id IAA03512; Sat, 9 Nov 1996 08:00:20 -0500 (EST) Received: (from root@localhost) by sangam.ncst.ernet.in (8.7.5) id SAA21992; Sat, 9 Nov 1996 18:32:39 +0530 (GMT+05:30) >Received: from unipune.ernet.in by iucaa (4.1/SMI-4.1) id AA06055; Fri, 8 Nov 96 18:03:41+050 Received: from iucaa by sangam.ncst.ernet.in; Sat, 9 Nov 1996 18:32 GMT Received: from unipune.ernet.in by iucaa (4.1/SMI-4.1) id AA06055; Fri, 8 Nov 96 18:03:41+050 Received: by unipune.ernet.in (5.0/SMI-SVR4.1.0) id AA11506; Fri, 8 Nov 1996 17:44:47 +0500 Date: Fri, 8 Nov 1996 17:44:47 +0500 From: gadre@unipune.ernet.in (Faculty) Message-Id: <9611082244.AA11506@unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: Paraffin stacking Cc: ramav@beloit.edu Dear Sirs : Do you have a guess or explanation for the fact that the paraffins pack with their skeletons almost parallel? Further, what is a simple explanation for the fact that even n paraffins have higher MP's than the next odd n-ones? I'll be grateful for your response and references related to my query. Thanks...................................Shridhar Gadre 08.11.96. From tse@ned1.sims.nrc.ca Mon Nov 11 12:12:44 1996 Received: from ned1.sims.nrc.ca for tse@ned1.sims.nrc.ca by www.ccl.net (8.8.2/950822.1) id LAA17318; Mon, 11 Nov 1996 11:20:12 -0500 (EST) Message-Id: <199611111620.QAA26735@ned1.sims.nrc.ca> From: "Dr. J. S. Tse" Subject: Al3+ MD paramters To: chemistry@www.ccl.net Date: Mon, 11 Nov 1996 11:20:00 -0500 (EST) X-Mailer: ELM [version 2.4ME+ PL11 (25)] Content-Type: text Dear Netters, I would greatlu appreicate information concerning the potnetial parameters for Al3+ in biological simulations. Thank you. John S. Tse From gerwalin@iris1.chemie.uni-kl.de Mon Nov 11 14:12:44 1996 Received: from noc.belwue.de for gerwalin@iris1.chemie.uni-kl.de by www.ccl.net (8.8.2/950822.1) id NAA18464; Mon, 11 Nov 1996 13:56:35 -0500 (EST) Received: from uni-kl.de (stepsun.uni-kl.de [131.246.136.50]) by noc.belwue.de with SMTP id TAA17217 (8.6.13/IDA-1.6 for <@noc.belwue.de:chemistry@www.ccl.net>); Mon, 11 Nov 1996 19:56:03 +0100 Received: from iris1.chemie.uni-kl.de by stepsun.uni-kl.de id aa18464; 11 Nov 96 19:55 MET Received: by iris1.chemie.uni-kl.de (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@www.ccl.net id TAA12238; Mon, 11 Nov 1996 19:55:02 +0100 Date: Mon, 11 Nov 1996 19:55:02 +0100 From: Elmar Gerwalin Message-Id: <199611111855.TAA12238@iris1.chemie.uni-kl.de> To: chemistry@www.ccl.net Subject: G94 : Restart a SCF-job after some iteration-cycles Hi How can I restart a SCF(RHF)-job, which already has started some SCF-cycles and then was aborted (due to cpu-limit) ? It seems to me that when I use #P RHF/6-31++G(d,p) scf=restart the job always starts again with cycle 1 of the SCF-Procedure (link 502) What's wrong in my input file ? Thanks in advance for any help Bye yours Elmar ---- SIGNATUR-TEST ----- From chatt@tniri.go.jp Mon Nov 11 20:12:46 1996 Received: from ripspost.aist.go.jp for chatt@tniri.go.jp by www.ccl.net (8.8.2/950822.1) id TAA20081; Mon, 11 Nov 1996 19:21:59 -0500 (EST) Received: from tnhost.tniri.go.jp ([150.82.48.1]) by ripspost.aist.go.jp (8.8.2+2.6Wbeta9/3.4W4) with SMTP id JAA01128 for ; Tue, 12 Nov 1996 09:22:00 +0900 (JST) Received: by tnhost.tniri.go.jp (4.1/6.4J.6-tniri.MASTER) id AA05566; Tue, 12 Nov 96 09:20:46 JST Date: Tue, 12 Nov 96 09:20:46 JST From: chatt@tniri.go.jp (Abhijit Chatterjee) Message-Id: <9611120020.AA05566@tnhost.tniri.go.jp> To: CHEMISTRY@www.ccl.net Subject: MOPAC-93 Dear Friends, i am looking for information or URL address of MOPAC-93, I am also looking for the source code. Can anybody list out the advantages of MOPAC-93 regards Abhijit