From rocpeeter@roca.csic.es Tue Mar 8 06:39:38 1994 Received: from CTI for rocpeeter@roca.csic.es by www.ccl.net (8.6.4/930601.1506) id GAA12813; Tue, 8 Mar 1994 06:24:29 -0500 Received: from cti.csic.es by abeto.cti.csic.es (PMDF V4.2-11 #3407) id <01H9Q9NSTY3K0004DH@abeto.cti.csic.es>; Tue, 8 Mar 1994 12:25:51 GMT+0200 X400-Received: by /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Tue, 8 Mar 1994 12:23:13 UTC+0100 Date: Tue, 8 Mar 1994 12:23:13 UTC+0100 From: Peeter Subject: Energy partitioning To: chemistry@ccl.net Message-id: <93*rocpeeter@roca.csic.es> Content-identifier: 93 Content-transfer-encoding: 7BIT Conversion: Prohibited X400-Content-type: P2-1984 (2) X400-MTS-identifier: [/PRMD=iris/ADMD=mensatex/C=es/;940308122313] X400-Originator: rocpeeter@roca.csic.es X400-Recipients: non-disclosure:; Dear netters: In MOPAC there is a possibilty to request the total energy partitioning into atom-atom terms, which are furter partitioned (electron-electron repulsion, etc.) using keyword ENPART. Does anyone have a refernce to this partitioning scheme? Is there any possibility to do similar enegry partitioning within ab initio programs such as GAMESS or Gaussian? What is the common experience with such schemes (do their results have some chemical meaning)? Sincerely, Peeter Burk From GF@chemie.uni-paderborn.de Tue Mar 8 09:39:51 1994 Received: from uni-paderborn.de for GF@chemie.uni-paderborn.de by www.ccl.net (8.6.4/930601.1506) id JAA13626; Tue, 8 Mar 1994 09:09:07 -0500 Received: from physik.uni-paderborn.de by uni-paderborn.de with SMTP id AA02289 (5.65c/IDA-1.5 for ); Tue, 8 Mar 1994 15:08:41 +0100 Received: From FB6/WORKQ1 by physik.uni-paderborn.de via Charon-4.0A-VROOM with IPX id 100.940308150741.448; 08 Mar 94 15:08:45 +0100 Message-Id: From: "Gregor Fels" To: chemistry@ccl.net Date: Tue, 8 Mar 1994 15:10:47 MESZ Subject: Torganal Priority: normal X-Mailer: PMail v3.0 (R1a) Dear Netters, a couple of days ago a message about TORGANAL (by Adrian Blackman) appeared on the board which I unfortunately lost. I am highly interested in getting information on this software package. Could somebody point out to where I can get it? Thanks Dr. Gregor Fels Tel.: +49-(0)5251-602181 Universitaet-GH-Paderborn Fax: +49-(0)5251-603245 FB 13: Chemie und Chemietechnik email: gf@chemie.uni-paderborn.de Organische Chemie Warburgerstr. 100 D-33098 Paderborn Germany From matt@mercury.aichem.arizona.edu Tue Mar 8 10:39:40 1994 Received: from mercury.aichem.arizona.edu for matt@mercury.aichem.arizona.edu by www.ccl.net (8.6.4/930601.1506) id JAA14030; Tue, 8 Mar 1994 09:46:27 -0500 Received: by mercury.aichem.arizona.edu (5.57/Ultrix3.0-C) id AA08506; Tue, 8 Mar 94 07:36:54 -0700 Date: Tue, 8 Mar 1994 07:32:21 -0700 (MST) From: Matthew Stahl Subject: spartan information To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Greetings netters, Has there been a list created for dealing with questions directly related to the SPARTAN package from Wavefunction? If not, does wavefunction have any online help? TIA. matt <-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-> _/_/_/ _/_/_/_/_/ Mr. Matthew Stahl _/ _/ _/ Artificial Intelligence in Chemistry _/_/_/_/_/ _/ University of Arizona _/ _/ _/ Tucson, AZ 85721 _/ _/ _/_/_/_/_/ matt@mercury.aichem.arizona.edu #include <-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-> From cqsimpson@halnet.com Tue Mar 8 10:41:56 1994 Received: from interlock.halnet.com for cqsimpson@halnet.com by www.ccl.net (8.6.4/930601.1506) id JAA14021; Tue, 8 Mar 1994 09:45:18 -0500 Received: by interlock.halnet.com id AA10276 (InterLock SMTP Gateway 1.1 for chemistry@ccl.net); Tue, 8 Mar 1994 08:45:10 -0600 Received: by interlock.halnet.com (Internal Mail Agent-1); Tue, 8 Mar 1994 08:45:10 -0600 Date: Tue, 8 Mar 1994 08:44:46 -0600 From: cqsimpson@halnet.com (Charlie Simpson) Message-Id: <9403081444.AA14905@cre2> To: chemistry@ccl.net Subject: GRID PROGRAM Netters! Thanks to all who responded to my inquiry regarding GRID. It seems the program is available through Dr. Peter Goodford can be reached at: peter@biop.ox.ac.uk The program GRID is distributed by: Molecular Discovery Ltd. West Way House Elms Parade Oxford OX2 9LL U.K. Contact person: Mrs. Henrietta Elton Phone: +44-993-830385 Fax: +44-993-830966 Cordially, ================================================================================ Charlie Simpson Ph.D. cqsimpson@halnet.com Halliburton Energy Services P.O. Box 1431 Phone 405/251-4564 Duncan, OK 73536-0438 Fax 405/251-3218 We have staked the whole future of the American civilization, not upon the power of government, far from it. We have staked the future...upon the capacity of each and all of us to govern ourselves, to control ourselves, to sustain ourselves, according to the Ten Commandments of God. James Madison ================================================================================ From salahub@ERE.UMontreal.CA Tue Mar 8 11:40:25 1994 Received: from condor.CC.UMontreal.CA for salahub@ERE.UMontreal.CA by www.ccl.net (8.6.4/930601.1506) id LAA15054; Tue, 8 Mar 1994 11:26:58 -0500 Received: from eole.ERE.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA23118 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Tue, 8 Mar 1994 11:24:06 -0500 Received: from tornade.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (920330.SGI/5.17) id AA06063; Tue, 8 Mar 94 11:24:04 -0500 Received: by tornade.ERE.UMontreal.CA (920330.SGI/5.17) id AA10246; Tue, 8 Mar 94 11:24:04 -0500 From: salahub@ERE.UMontreal.CA (Salahub Dennis) Message-Id: <9403081624.AA10246@tornade.ERE.UMontreal.CA> Subject: NATO ASI on Metal-ligand interactions, Cetraro Italy, sep. 4 - 16 To: chemistry@ccl.net Date: Tue, 8 Mar 1994 11:24:03 -0500 (EST) X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 6987 Dear CCL, Could you please post the following in your department and bring it to the attention of your colleagues, particularly in Inorganic, Cluster, and Surface chemistry. Thank you, Dennis Salahub Please post and/or circulate by e-mail or fax to anyone who might be interested =============================================================================== METAL-LIGAND INTERACTIONS - STRUCTURE AND REACTIVITY A NATO ADVANCED STUDY INSTITUTE September 4-16,1994 Grand Hotel San Michele, Cetraro, Calabria, ITALY =============================================================================== ORGANIZING COMMITTEE LOCAL COMMITTEE Dennis Salahub (Montreal, Canada) Marirosa Toscano (Cosenza, Italy) Nino Russo (Cosenza, Italy) Franca Mele (Cosenza, Italy) Julius Jellinek (Boston, USA) Francesco Neve (Cosenza, Italy) Martin Moskovits (Toronto, Canada) Mauro Ghedini (Cosenza, Italy) Ha-Jo Freund (Bochum, Germany) Giovanni De Munno (Cosenza, Italy) Director Nino Russo (Cosenza, Italy) =============================================================================== OBJECTIVES: The goal of the ASI is to promote interactions amongst theorists and experimentalists in the several fields which deal with metal-ligand interactions (inorganic and organometallic chemistry, cluster science, surface science, catalysis) and to expose young researchers at an early stage of their career to the several conceptual frameworks that currently contribute to the area. The fundamental concern of the ASI will be the nature of the microscopic interactions between metal atoms (clusters, surfaces) and ligands (atoms, molecules, adsorbates, reagents, products) and the changes in these interactions during physical and chemical transformations. TOPICS AND LECTURERS: Ab Initio Theory: K. Morokuma (Emory University, USA) V. Staemmler (University of Bochum, Germany) Density Functional Theory: N. Russo (Universita della Calabria, Italy) D.R. Salahub(Universite de Montreal, Canada) Semi-empirical Theory: M. Mingos (Imperial College, UK) M.C. Zerner (University of Florida, USA) Complexes P. Braunstein (Universty of Strasburg, France) R.J. Puddephatt (University of Western Ontario, Canada) Clusters: P. Armantrout (University of Utah, USA) P. Hackett (Ottawa, Canada) M. Moskovits (University of Toronto, Canada) Surfaces: S. Ceyer (MIT, Cambridge, USA) H.J. Freund (University of Bochum, Germany) Catalysis: D.W. Goodman (Texas A& M University, USA) G.M. Zhidomirov (Novosibirsk, Russia) SPECIAL RESEARCH SEMINARS AND POSTER SESSIONS: In addition to the lectures, ample time will be reserved for a series of special research seminars (45+15 minutes talk), poster sessions, round tables, computer simulations, tutorials and informal discussions. GENERAL INFORMATION A NATO ASI is an international "summer school". Lectures are aimed at the postdoctoral level. The ASI students may be senior graduate students, postdoctoral fellows, university faculty members, government or industrial researchers. Attendance will be limited to about 80 students chosen on the basis of their interest and contributions to the subject area, the potential benefit to them and to the ASI from their attendance, and so as to achieve a balance of nationalities. Tuition: There will be no tuition fees for participants from academic institutions. Participants from industry will be asked to pay a tuition fee of $US 300 or, better, to have their companies make a more substantial contribution to the school (with appropriate recognition in the program and publication). Room and Board: Lodging will be at the Grand Hotel San Michele. With only a few exceptions, rooms will be assigned double occupancy. The cost of room and full board for the 12 nights is 1 100 000 Italian Lire (about $US 850). It is hoped that participants' institutions will cover most or all of the living expenses. However, the grant from NATO and other support should allow significant subsidies to those who would otherwise be unable to attend. Travel support: There is a possibility of limited travel support for those who would otherwise be unable to attend. Site: The meeting will take place at the Grand Hotel San Michele in Cetraro, Calabria, a beautiful hotel on the sea with all conveniences, a private beach, and a well-earned reputation for their meals. The closest airport is at Lamezia about an hour's flight south of Rome. A bus service will be arranged from Lamezia to the ASI site, with stops at Paola for those who arrive by train (4 hours from Naples; Naples is 2 hours by train from Rome). Cars may be rented at Lamezia. Besides the breathtaking beaches, mountains and sea-scapes, a short trip may be made to Reggio Calabria(an hour and a half by car) and the famous archaeologicalmuseum (the Riaci bronzes are nothing short of magnificent) and a short boat ride from there to Sicily or the Aeolian Islands with their active volcanoes and more superb beaches. APPLICATION: There is no special application form. Those wishing to attend should send a letter by normal mail or, better, by fax or electronic mail. This should specify: i) date and place of birth, together with present nationality ii) academic qualifications iii) present position and place of work iv) a BRIEF statement of ongoing research and publications relevant to the theme of the ASI v) number of publications and a (1-PAGE MAX.) list of the most recent or most important vi) students and postdocs should also have sent a brief letter from their research director supporting their attendance vii) those requesting financial aid should state how much and provide a brief justification. THE CLOSING DATE FOR APPLICATIONS IS MAY 30,1994. After that date, applications will be reviewed on a space-available basis. Please send one copy of application letters to: Prof. Nino Russo (NATO-ASI Director) Dipartimento di Chimica Universita della Calabria I-87030 Arcavacata di Rende (CS) ITALY Tel: 39-(0)984 49 21 06 Fax: 39-(0)984 49 20 44 E.M.: RUSSO@CSFISI.CINECA.IT -- ************************************************************ * Dennis Salahub SALAHUB@ERE.UMONTREAL.CA * * Departement de chimie Tel. (514) 343-6755 * * Universite de Montreal Fax (514) 343-2468 * * C.P. 6128, Succ. A * * Montreal, Quebec H3C 3J7 * * Canada * ************************************************************ From JFO555F%SMSVMA.BITNET@phem3.acs.ohio-state.edu Tue Mar 8 12:39:42 1994 Received: from phem3 for JFO555F%SMSVMA.BITNET@phem3.acs.ohio-state.edu by www.ccl.net (8.6.4/930601.1506) id MAA16023; Tue, 8 Mar 1994 12:26:10 -0500 Received: from SMSVMA.BITNET (MAILER@SMSVMA) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #3557) id <01H9Q9NUSY1C9EI9J8@phem3.acs.ohio-state.edu>; Tue, 8 Mar 1994 12:25:53 EST Received: from SMSVMA (JFO555F) by SMSVMA.BITNET (Mailer R2.08 R208004) with BSMTP id 9515; Tue, 08 Mar 94 10:51:18 CST Date: Tue, 08 Mar 1994 10:48:34 -0600 (CST) From: "Jim O'Brien" Subject: Calculated atomic charges To: chemistry@ccl.net Message-id: <01H9Q9NX2NSE9EI9J8@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT I am computing charges on fluorine atoms in fluorocarbons. Would anyone care to suggest a method other than the Mulliken Populations that I get in g92? If so, what software do I need? Thanks. Jim O'Brien From lim@rani.chem.yale.edu Tue Mar 8 12:43:05 1994 Received: from rani.chem.yale.edu for lim@rani.chem.yale.edu by www.ccl.net (8.6.4/930601.1506) id MAA15896; Tue, 8 Mar 1994 12:13:39 -0500 Received: by rani.chem.yale.edu; Tue, 8 Mar 94 12:13:20 -0500 From: Dongchul Lim Message-Id: <9403081713.AA03547@rani.chem.yale.edu> Subject: Re: CCL:GRID PROGRAM To: chemistry@ccl.net (Computational Chemistry) Date: Tue, 8 Mar 94 12:13:18 EST In-Reply-To: <9403081444.AA14905@cre2>; from "Charlie Simpson" at Mar 8, 94 8:44 am X-Mailer: ELM [version 2.3 PL11] Charlie Simpson writes: > > Netters! > > Thanks to all who responded to my inquiry regarding GRID. It seems the > program is available through > > Dr. Peter Goodford can be reached at: > peter@biop.ox.ac.uk > > The program GRID is distributed by: > > Molecular Discovery Ltd. > West Way House > Elms Parade > Oxford OX2 9LL > U.K. > > Contact person: Mrs. Henrietta Elton > Phone: +44-993-830385 Fax: +44-993-830966 > > > Cordially, > > ================================================================================ > Charlie Simpson Ph.D. cqsimpson@halnet.com Just for curiosity, what does the GRID program? Forgive my ignorance. -DL From YQIN@aardvark.ucs.uoknor.edu Tue Mar 8 12:46:36 1994 Received: from aardvark.ucs.uoknor.edu for YQIN@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.4/930601.1506) id LAA15599; Tue, 8 Mar 1994 11:47:34 -0500 From: Message-Id: <199403081647.LAA15599@www.ccl.net> Date: Tue, 8 Mar 94 10:48 CST Subject: what is wrong? To: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" Dear Netters: I am having some difficulties to explain my calculation results. I have carried out some calculations for a redical molecule by using Gaussian-92. I first using UHF-MP2 with 6-31G* bases set to optimize the molecule's geometry. then I started the frequency calculation. It is common to get the geometry optimization using high lever calculation (like MP2 and MCSCF), but frequency calculation using "low lever" calculation (same or even smaller basis set like 6-31G* without MP2, even 3-21G). So I did both calculations. First I used same lever (UHF-MP2-6-31G*) to compute the normal mode frequency, then I changed to UHF-6-31G* without MP2 to do the same frequency calculation using the same geometry (obtained by UHF-MP2-6-31G*). My results showed that the two set of calculation gives quite different result (for some important mode assignment). This means that the electron correlation affects the normal mode calculation. Because the wavefunctions for the two set of calculation are different (with and without electron correction). Am I right? If this is the case, how can I extract the coefficient of the Slater determinant from the MP2 calculation. I really wanted to know how many electronic states involve in my calculation, and how much of the each state. I appreciates your help and your attention. Any comments, suggestions or references will be a great help. Thank you all in advances. My e-mail address is yqin@aardvark.ucs.uoknor.edu yueyi qin From jstewart@fujitsu.fai.com Tue Mar 8 12:49:14 1994 Received: from mail.barrnet.net for jstewart@fujitsu.fai.com by www.ccl.net (8.6.4/930601.1506) id MAA16100; Tue, 8 Mar 1994 12:37:47 -0500 Received: from fujitsu1.fai.com by mail.barrnet.net (5.67/1.37) id AA16395; Tue, 8 Mar 94 09:37:46 -0800 Received: by fujitsu.fai.com (4.1/SMI-4.1) id AA08908; Tue, 8 Mar 94 09:37:34 PST Date: Tue, 8 Mar 94 09:37:34 PST From: jstewart@fai.com (Dr. James Stewart) Message-Id: <9403081737.AA08908@fujitsu.fai.com> To: chemistry@ccl.net Subject: ESP in MOPAC Dr Walter E. Reiher writes: > I'm trying out MOPAC 93 and have encountered the following unexpected > result: when fitting atom-centered point charges using the 'ESP' > keyword, I find that the charges obtained with the 'DIPOLE' keyword > (which is supposed to 'fit the ESP to the calculated dipole') give > charges which physically unreasonable and have a *worse* fit to the > calculated dipole. After running the test-system (water) I confirm that there is something odd going on in the ESP calculation. The ESP calculation was a first attempt at charge-fitting. A check of the test-data supplied with the original ESP code shows that the algorithm is working correctly. Therefore, the obvious conclusion is that the ESP method has difficulty with water. A check on formaldehyde shows that problems also exists with at least one simple organic molecule. Very recently, Prof George Ford and Dr B. Wang have written a much faster ESP calculation, which they call PMEP (Parametric Molecular Electrostatic Potential), and using their method the results for water and formaldehyde are very reasonable. Because the Ford-Wang method is much faster, simpler, and easier to use, it will replace the older ESP method in MOPAC. It is important that no criticism should be levelled at the authors of the original ESP method used in MOPAC 6. Users of these methods should understand that a new technique, such as the original ESP, represent a pioneering effort, and that inevitably defects in the new method will be found. Further progress is made both when defects or limitations are found and when improvements are made to existing methods. Based on this concept, Dr Reiher and Drs Ford and Wang have contributed beneficially to the development of semiempirical methods, and I thank them for their input. James J. P. Stewart From breneman@XRAY.CHEM.RPI.EDU Tue Mar 8 14:39:42 1994 Received: from XRAY.CHEM.RPI.EDU for breneman@XRAY.CHEM.RPI.EDU by www.ccl.net (8.6.4/930601.1506) id OAA16990; Tue, 8 Mar 1994 14:12:28 -0500 From: Date: Tue, 08 Mar 1994 14:11:43 EST To: chemistry@ccl.net Message-ID: <0097b215.88f62880.5309@XRAY.CHEM.RPI.EDU> Subject: Fluorine Atomic Charges Netters, In response to Jim O'Brien's post: You already have what you need right there in Gaussian92 -- I suggest that you use one of the electrostatic potential-derived charge models which work very well within the G92 framework. For example, our CHELPG method is much faster when run inside Gaussian92 than if run standalone. The credit for this goes to the PRISM integral code and some Lorentzian wizardry. Anyway, you'll probably want to use these kinds of ESP charges for your analysis, since they tend to represent what most people think of as "atomic charges". Curt Breneman RPI Chemistry From cw@chemhp.chem.warwick.ac.uk Tue Mar 8 14:47:34 1994 Received: from violet.csv.warwick.ac.uk for cw@chemhp.chem.warwick.ac.uk by www.ccl.net (8.6.4/930601.1506) id OAA17133; Tue, 8 Mar 1994 14:21:46 -0500 Message-Id: <7270.199403081921@violet.csv.warwick.ac.uk> Received: from chemhp.chem.warwick.ac.uk by violet.csv.warwick.ac.uk with SMTP id AA07270; Tue, 8 Mar 1994 19:21:42 GMT Received: by chemhp.chem.warwick.ac.uk (1.37.109.4/16.2) id AA03554; Tue, 8 Mar 94 19:28:32 GMT From: Robert De Niro Subject: Re: CCL:what is wrong? To: YQIN@aardvark.ucs.uoknor.edu Date: Tue, 8 Mar 94 19:28:28 "GMT Cc: CHEMISTRY@ccl.net In-Reply-To: <199403081647.LAA15599@www.ccl.net>; from "YQIN@aardvark.ucs.uoknor.edu" at Mar 8, 94 10:48 am Mailer: Elm [revision: 70.85] Mr (or Dr.) Qin, The problem here (which has been brought up before) is that is Gaussian-92, analytic derivatives and 2nd derivatives are available for MP2 calculations. This means that an HF frequency calculation and an MP2 frequency calculation are entirely different. Previous versions of Gaussian could only do analytic 2nd derivs. for HF, so HF frequencies were frequently reported to avoid time consuming numerical methods. I am not sure of the validity of an HF frequency job at an MP2 geometry, because the geometry would not be a stationary point at the lower level, so the normal modes calculated would be invalid anyway. Craig Wilson, Univ. of Warwick, England, UK. From szeinfel@fox.cce.usp.br Tue Mar 8 14:53:56 1994 Received: from bee08.uspnet.usp.br for szeinfel@fox.cce.usp.br by www.ccl.net (8.6.4/930601.1506) id OAA17194; Tue, 8 Mar 1994 14:25:51 -0500 Received: from fox.cce.usp.br (fox.cce.usp.br [143.107.70.1]) by bee08.uspnet.usp.br (8.6.4/RISC-CCE2.0) id QAA29816 Received: from localhost (szeinfel@localhost) by fox.cce.usp.br (8.6.4/CONVEX120-CCE2.0) id QAA10299 Date: Tue, 8 Mar 1994 16:02:04 -0300 (BDT) From: Rafael N Szeinfeld Subject: 3D-lattice protein To: computational chemistry Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi CCLer's I would like to know if there is any program that takes as input a pdb file with atomic coordinates of a protein (let's say from Brokheaven protein databank) and inserts it in a cubic lattice (you define the dimensions of the unit cell) so that as output you have a matrix M(AxBxC) where each element of the matrix M(i,j,k)=1 if the this unit cell is ocuppied by one or more atoms or M(i,j,k)=0 if this unit cell is empty. By adjusting the dimension(l, where V(volume)=l^3) you can select how accurate is your lattice model if your unit cell have the dimensions of an atom, your lattice model will be equal to the atomic coordinates file. I'm not sure if I expressed well my idea but I'll appreciate any comment. Rafael Najmanovich From johnson@rush.chem.cmu.edu Tue Mar 8 15:00:11 1994 Received: from rush.chem.cmu.edu for johnson@rush.chem.cmu.edu by www.ccl.net (8.6.4/930601.1506) id OAA17062; Tue, 8 Mar 1994 14:17:30 -0500 Received: from localhost (johnson@localhost) by rush.chem.cmu.edu (8.6.4/8.6.4) id OAA08678 for chemistry@ccl.net; Tue, 8 Mar 1994 14:16:05 -0600 Date: Tue, 8 Mar 1994 14:16:05 -0600 From: "Benny G. Johnson" Message-Id: <199403082016.OAA08678@rush.chem.cmu.edu> To: chemistry@ccl.net Subject: Dipole-constrained ESP charges Dr Walter E. Reiher writes: > I'm trying out MOPAC 93 and have encountered the following unexpected > result: when fitting atom-centered point charges using the 'ESP' > keyword, I find that the charges obtained with the 'DIPOLE' keyword > (which is supposed to 'fit the ESP to the calculated dipole') give > charges which physically unreasonable and have a *worse* fit to the > calculated dipole. At one point I worked on the ESP code in Gaussian 92, and I believe the routine which does the dipole-constrained charge fits has the same origin as the one in MOPAC. One problem is that for a molecule such as water, which has a component of the dipole moment equal to zero by symmetry, the least-squares matrix equation for the dipole-constrained fit is singular. This is trivial to fix (just leave out the offending 0 = 0 equation), but the original code did not consider this, and thus one obtained numerical garbage for the charges from trying to invert a singular matrix. Prof. J. Stewart noted in an earlier posting that the same problem occurred with formaldehyde, which is consistent. I passed this fix on to some of the people working on MOPAC, but it is certainly possible the bug still exists in some versions of the code. I don't have your original email message, so I don't have your address, but if you're interested, write to me and I'll try to put you in contact with someone who should have a fixed version of this routine. Hope this helps, Benny Johnson Q-Chem, Inc. From bewilson@emn.com Tue Mar 8 15:39:48 1994 Received: from emngw1.emn.com for bewilson@emn.com by www.ccl.net (8.6.4/930601.1506) id PAA17698; Tue, 8 Mar 1994 15:03:36 -0500 Received: by emngw1.emn.com (AIX 3.2/UCB 5.64/4.03) id AA18567; Tue, 8 Mar 1994 15:03:22 -0500 Date: Tue, 8 Mar 1994 15:03:22 -0500 From: bewilson@emn.com (Wilson_Bruce) Message-Id: <9403082003.AA18567@emngw1.emn.com> To: chemistry@ccl.net Subject: RE: What is wrong Yeuyi Qin asks why the frequency calculated using UMP2-6-31G* for a UMP2-6-31G* geometry gives a different answer from a frequency calculation at UHF-6-31G* for the same geometry (if I read the question correctly). The answer is that the geometry optimized at UMP2-6-31G* is not a stationary point at UHF-6-31G*. My understanding is that a frequency calculation is only valid when you are at a stationary point (minimum or transition state). Therefore, the correct experiment to determine the effect of electron correlation on the frequencies is to do the optimization at UHF-6-31G*, then the frequency at UHF-6-31G*, then reoptimize at UMP2-6-31G*, then redo the frequency calculation. Bruce Wilson Eastman Chemical Company bewilson@emn.com From tndoma@ddpi6.monsanto.com Tue Mar 8 16:39:49 1994 Received: from tin.monsanto.com for tndoma@ddpi6.monsanto.com by www.ccl.net (8.6.4/930601.1506) id QAA18409; Tue, 8 Mar 1994 16:10:07 -0500 Received: by tin.monsanto.com (5.57/Monsanto1.3) id AA27529; Tue, 8 Mar 94 15:09:28 -0600 Received: by ddpi6.monsanto.com id AA00632; 920330.SGI/SGI-%I%; Tue, 8 Mar 94 15:09:26 -0600 From: Thompson Doman Message-Id: <9403082109.AA00632@ddpi6.monsanto.com> Subject: Chicago Comp Chem Club meeting To: CHEMISTRY@ccl.net Date: Tue, 8 Mar 94 15:09:25 CST Cc: rao@skca9.monsanto.com (Shashi Rao) X-Mailer: ELM [version 2.3 PL12] March 10, 1994 CHICAGO COMPUTATIONAL CHEMISTRY CLUB (CCCC) Dear Former CCCC Participant: Professor Mark Ratner (Northwestern), Charles Hutchins (Abbott) and I have decided to try to rejuvenate the C4 concept. We intend to kick off the current season with the following talk: Speaker : D. Eric Walters Title : Genetically Evolved Receptor Models (GERM): A Computational Approach to Construction of Receptor Models. Day & Time : Wednesday April 27, 1994, 7:00 p.m. Venue : Searle R and D, Skokie, IL 60077. Pizza and soft drinks will be served from 6:30 - 7:00 as we re-establish personal ties and discuss the future a little. Please give us a call, if you can make it or if you need any further information. (Shashi Rao : 708-982-4545; e-mail : rao@skcla.monsanto.com, Mark Ratner: 708-491-5652). If you cannot make it to this talk, please call anyway to confirm or change your address. Hope to see you again soon. Best wishes, Shashi Rao From rovshan@atlas.chemistry.uakron.edu Tue Mar 8 21:39:47 1994 Received: from atlas.chemistry.uakron.edu for rovshan@atlas.chemistry.uakron.edu by www.ccl.net (8.6.4/930601.1506) id VAA20188; Tue, 8 Mar 1994 21:18:33 -0500 Received: by atlas.chemistry.uakron.edu (4.1/SMI-4.1) id AA05622; Tue, 8 Mar 94 21:22:30 EST Date: Tue, 8 Mar 94 21:22:30 EST From: rovshan@atlas.chemistry.uakron.edu (Rovshan G. Sadygov) Message-Id: <9403090222.AA05622@atlas.chemistry.uakron.edu> To: CHEMISTRY@ccl.net Subject: Zindo Hi Netters, does anyone know ftp site to get Zindo package? I need Zindo with Full CI opt- ion. Thanks. Rovshan.