From owner-chemistry@ccl.net Thu Nov 16 03:04:44 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id CAA07874; Thu, 16 Nov 1995 02:58:31 -0500 Received: from soochak.ncst.ernet.in for sscu.iisc.ernet.in!ananth@vigyan.iisc.ernet.in by bedrock.ccl.net (8.7.1/950822.1) id CAA21100; Thu, 16 Nov 1995 02:58:16 -0500 (EST) Received: from iisc.ernet.in (iisc.iisc.ernet.in [144.16.64.3]) by soochak.ncst.ernet.in (8.6.8.1/8.6.6) with SMTP id LAA06741; Thu, 16 Nov 1995 11:12:10 +0530 Received: from vigyan.UUCP by iisc.ernet.in (ERNET-IISc/SMI-4.1) id AA14983; Thu, 16 Nov 95 11:15:11+0530 Received: by vigyan.iisc.ernet.in (smail2.3) id AA03829; 16 Nov 95 11:03:03 EST (Thu) Received: by sscu (Smail3.1.28.1 #4) id m0tFnC1-000E4AC; Wed, 15 Nov 95 11:08 PST Date: Wed, 15 Nov 1995 11:08:10 +0000 From: "S.P.Ananthavel" Subject: Re: CCL:M:sparkles atoms in Mopac To: Fransisco Carlos Lavarda Cc: chemistry@ccl.net, lavarda@ccl.net In-Reply-To: <199511151550.KAA00584@blue2> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 15 Nov 1995, Fransisco Carlos Lavarda wrote: > > Dear CCL'ers: > > I'm studying some charge transfer complexes using Mopac. > As a first step, I'm tryng to simulate a complete charge transfer between > the main molecule and the counterion, using a sparkles atom provided in Mopac > package. > The question is that I was unable to get a minimum energy geometry IF the > sparkles coordinates are set to be free. > I looked for some information in Mopac Manual, but I couldn't find anything > related to this topic. > > If somebody has a hint on this question, I would appreciate very much to know > about. I'll summarize all the answers. So, if there are people interested in the > responses, please send me an e-mail. > > Thanks to everybody. > > Francisco Lavardaa Dear Francisco, i have done extensive calculation on charge transfer complexes of halogens and interhalogens but we have used ab-intio methods. so if you want any suceesion on that i can help you. mopac i have not tried. one more thing what kind of complexes you are studying . ananth > =============================================================================== > Francisco Carlos Lavarda > Quantum Theory Project - University of Florida > 375 Williamson Hall > PO Box 118435 > Gainesville FL 32611-8435 USA > tel.: (904)392-6973 > PERMANENT ADDRESS: > Departamento de Fisica - UNESP/Bauru > C.P. 473 > Bauru SP 17000 BRASIL > tel.:(142)302111 136 > ================================================================================ > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: owner-chemistry@ccl.net > -- Original Sender From: Address: lavarda@qtp.ufl.edu > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From owner-chemistry@ccl.net Thu Nov 16 05:04:47 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id EAA09356; Thu, 16 Nov 1995 04:58:37 -0500 Received: from comsun.rz.uni-regensburg.de for herbert.homeier@rchs1.chemie.uni-regensburg.de by bedrock.ccl.net (8.7.1/950822.1) id EAA21391; Thu, 16 Nov 1995 04:57:40 -0500 (EST) Received: from rchs1.chemie.uni-regensburg.de by comsun.rz.uni-regensburg.de with SMTP id AA03262 (5.65c/IDA-1.4.4 for ); Thu, 16 Nov 1995 10:48:07 +0100 Received: by rchs1.chemie.uni-regensburg.de (4.1/URRZ-sub (1.5)) id AA21824; Thu, 16 Nov 95 10:44:51 +0100 Date: Thu, 16 Nov 95 10:44:51 +0100 From: Herbert Homeier t4720 Message-Id: <9511160944.AA21824@rchs1.chemie.uni-regensburg.de> To: CHEMISTRY@ccl.net Subject: Re: CCL:G:[Q]: How to keep a particular state in G94? Cc: yu@infiniti.wavefun.com, bcnlma@hkpucc.polyu.edu.hk yu (yu@infiniti.wavefun.com) wrote (Wed, 15 Nov 1995 07:57:54 -0800): > On Nov 15, 11:29am, wrote: > > Subject: CCL:G:[Q]: How to keep a particular state in G94? > > Dear all, > > > > I had a question that I hope someone on the list can help. I am > > doing some calculations on small transition metal compound using Gaussian > > 94. I carried out an SCF calculation which gives me a particular state but > > I would like to calculate a DIFFERENT state. After using > > guess=(read,alter) to get to the state I like, the SCF brings it back to > > the original state that I do not want. > > > > My question is: is there anyway I can get Gaussian to keep the same > > state from my guess=(read,alter) job? > > > > yours sincerely, > > Ida N. L. Ma > > ... > > Dear Dr. Ma, > > The reason causing your problem isn't program you used, but a basic theoretical > one. If the excited state you want to get has same symmetry with ground state, ======================================================================== > according to the Variational Principle (SCF bases on the principle), if you ====== > only do One-Determinant calculation, the energy you get is always the ground ============================================================================ > state's. To study your problem, you need to use MCSCF or sophisticated CI ======= > methods. > > Good luck! > > Jianguo Yu > Is the underlined sentence really true? As far as I remember the excited states of the same symmetry as the ground state are saddle points of the functional that is minimized in a variational calculation (as are the excited states of the other symmetries). That would imply that an SCF calculation can converge to a particular excited state of ground state symmetry if the initial guess is close enough. (in principle, not paying attention to rounding errors etc.) I faintly remember that some people did a similar thing in DFT to obtain excited states from one-determinant wave functions. If this saddlepoint approach is in principle ok, the main problem would be to get accurate initial guesses. In a situation where many excited states are close together in energy or closely coupled (like in many transition metal compounds), this is expected to be rather difficult. By the way: The above should not be interpreted in the sense that I recommend not to use MCSCF / CI. 8^) Best regards Herbert Homeier -------------------------------------------------------------- Dr. Herbert H. H. Homeier Institut fuer Physikalische und Theoretische Chemie Universitaet Regensburg D-93040 Regensburg, Germany Phone: +49-941-943 4720 FAX : +49-941-943 2305 email: na.hhomeier@na-net.ornl.gov HOMEPAGE --------------------------------------------------------------- From guillem@gauss.uib.es Thu Nov 16 07:19:46 1995 Received: from gauss.uib.es for guillem@gauss.uib.es by www.ccl.net (8.6.10/950822.1) id HAA10769; Thu, 16 Nov 1995 07:12:10 -0500 From: Received: by gauss.uib.es; id AA16075; Thu, 16 Nov 1995 13:12:31 GMT Message-Id: <9511161312.AA16075@gauss.uib.es> To: chemistry@www.ccl.net Subject: Summary:IGLO program Date: Thu, 16 Nov 95 13:12:30 +0000 X-Mts: smtp Dear all, I have received several requests for sharing the info regarding the IGLO program, so here is the summary. Many thanks to everybody (*) who replied my initial question. (*) Emil Proynov; Jaime Combariza; David Danovich; Jose A. Dobado; Frederic Bouyer; Gerard S. Picard. ************************************************************************ Dear Dr Suner, In response to your inquiry about IGLO program, one possibility is to get the KS DFT code deMon, which is appended with IGLO type procedure of calculating the NMR chemical shifts and coupling constants. This program has been widely validated and used by many researchers already, starting of course with the very authors, Dennis Salahub, Vladimir Malkin and Olga Malkina. If you are interested, you can obtain more details and negotiate the terms of receiving the program from Dennis Salahub: salahub@ere.umontreal.ca Best regards, Emil Proynov ************************************************************************ Guillermo: El programa IGLO es desarrollado en el grupo de Kutzelnig (sp) en Bochum Alemania. Segun mi informacion en estos dias estan trabajando para implementar funciones de tipo gaussian en lugar de 'lobe type'. Hay algunos requisitos que ellos demandan para poder obtener una copia del programa y de usarlo. Por ejemplo, hay que mandarles informacion sobre los proyectos que se quieren investigar y el metodo a seguir. Creo que tambien ellos quieren revisar los articulos que se quieran=20 publicar. Pudes revisar los archivos de CCL y ahi encontraras un mensaje con toda esta informacion. Jaime Combariza ************************************************************************ Hello Guillermo, Please try to get information sheet about MOLPRO from http://tcibm2.bham.ac.uk/molpro or jusr send e-mail to Peter Knowles P.J.Knowles@bham.ac.uk Try to contact with Ulrich Fleischer from Bochum about IGLO Ulrich.Fleischer@ruba.rz.ruhr-uni-bochum.dbp.de David ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Dr. David Danovich | WWW: http://yfaat.ch.huji.ac.il:8080/david.html Senior Computational Chemist | E-mail: dodik@yfaat.ch.huji.ac.il Department of Organic Chemistry | FAX: (+972)-2-6585345 The Hebrew University, Givat-Ram | Office phone: (+972)-2-6586934 Campus, 91904 Jerusalem, Israel | Home phone: (+972)-2-789544 =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+ ************************************************************************ HOLA Guillermo, Yo tambien voy a empezar a usar el programa MOLPRO, me han dicho que esta bastante bien, sobretodo la entrada de datos al programa, en la que puedes usar bucles DO loops, if/elseif etc... con lo cual con un simple fichero de entrada tienes bastante control del programa. mira si puedes en la direccion www alli podras obtener el manual, y mas informacion http://tcibm.mols.sussex.ac.uk/molpro/molpro.html los autores del MOLPRO son: H.-J. Werner =46acult=E4t f=FCr Chemie Universit=E4t Bielefeld 33615 Bielefeld,FRG P.J. Knowles School of Chemistry and Molecular Sciences University of Sussex =46almer, Brighton, BN1 9QJ, UK, Espero que te sirva de algo esta informacion, Te saluda desde el frio Zurich un paisano, Jose ************************************************************************ Hello, I guess the IGLO program belongs to the METECC packages of E. Clementi. The Chapter 9 : The IGLO Method. Ab-Initio calculation of magnetic susceptibilities and NMR shielding tensors (chemical shifts), C. V. Wullen and W. Kutzelnigg, in Methods and Techniques in Computational Chemistry: METEEC-94, ed. E. Clementi, Vol. B, Medium Size Systems, Stef, Cagliari,p. 383-421, 1993 describes the methodology. About the authors: Christoph Van Wuller and Werner Kutzelnigg Lehrstuhl fur Theoretische Chemie Ruhr Universitat Bochum Universitatsstr. 150 D-4630 Bochum, Germany. Hope this helps. Did you receive others informations? Frederic Bouyer <->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<- Frederic Bouyer |Tel:(33)-1-43-54-53-84 or Lab. Electrochimie et de Chimie Analytique|Tel:(33)-1-44-27-67-51 or E.N.S.C.P. |Tel:(33)-1-44-27-66-94 11, rue Pierre et Marie Curie |Fax:(33)-1-44-27-67-50 75231 Paris Cedex 05 - France |EMail:bouyer@ext.jussieu.fr ------------------------------------------------------------------------------ http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/FB/ <->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<- ************************************************************************ IGLO is a code for IBM workstations offered by the club Europen METECC. You can obtained information by mailing to : Prof.Enrico Clementi, Universite Louis Pasteur Lab.METECC, 3 rue de l'Universite - 67084 Strasbourg cedex - France. or by : FAX : 33 88 35 8191 or TEL : 33 88 35 8190 Cordialement, , Directeur de Recherche au C.N.R.S., LABORATOIRE D'ELECTROCHIMIE ET DE CHIMIE ANALYTIQUE, Unit=E9 de Recherche associ=E9e au C.N.R.S. n=B0216, Equipe : "REACTIVITE EN MILIEUX IONIQUES LIQUIDES" 11 rue Pierre et Marie Curie - 75231 Paris cedex 05 - FRANCE. Tel : (33) 1.43.54.53.84. =46ax : (33) 1.44.27.67.50. WWW Home Page : http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/ (serveur W3 experimental).=20 ************************************************************************ ************************************************************************ And my original mail was: >Dear Netters, > >I would like to obtain information regarding the IGLO program (or MOLPRO >package?) since my aim is to buy it. Could anybody to help me with related >info? > >Many thanks in advance. Guillermo A Suner ------------------------------------------------------------------------ Dr Guillermo A. Suner; Dep. de Quimica, UNIVERSITAT DE LES ILLES BALEARS E-07071-Palma de Mallorca, SPAIN. E-mail: guillem@gauss.uib.es Tel: + 34 71 173498 Fax: + 34 71 173426 WWW URL: http://www.uib.es/depart/dqu/dquo/suner.html From owner-chemistry@ccl.net Thu Nov 16 10:49:50 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id KAA14736; Thu, 16 Nov 1995 10:38:10 -0500 Received: from ce.ifisicam.unam.mx.ifisicam.unam.mx for ramon@ce.ifisicam.unam.mx by bedrock.ccl.net (8.7.1/950822.1) id KAA23340; Thu, 16 Nov 1995 10:38:04 -0500 (EST) Message-Id: <199511161538.KAA23340@bedrock.ccl.net> Received: by ce.ifisicam.unam.mx (1.38.193.3/16.2) id AA20630; Thu, 16 Nov 95 09:39:49 -0600 From: Ramon Garduno Subject: Q:Program w/GA To: chemistry@ccl.net (POST MSG's) Date: Thu, 16 Nov 95 9:39:49 CST Mailer: Elm [revision: 70.85] Dear Fellow Netters: Does anyone knows the whereabouts of APLOGEN "An Object-oriented Genetic Algorithm performing Monte Carlo Optimization", developed by Federico Stefanini and Alessandro Camussi, CABIOS Vol. 9 No. 6 695-700 (1993)? May be my question is not right. I meant, APLOGEN is a computer program and I have searched the usual software depositories with no luck. In turn, if any kind soul can give some hints in how to use finger to sites in Europe, may be in the future I will not waste the band width. Much obliged! Cheers, -- ____________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics INSTITUTO DE FISICA | EMAIL: ramon@ce.ifisicam.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | rgard@redvax1.dgsca.unam.mx Laboratorio de Cuernavaca | VOICE: (73)175388 Apdo. Postal 139-B | (73)111611 62191 Cuernavaca, Morelos | FAX: (73)111603 MEXICO | (73)173077 ___________________________________ EOF _____________________________________ From yu@infiniti.wavefun.com Thu Nov 16 12:34:55 1995 Received: from volvo.wavefun.com for yu@infiniti.wavefun.com by www.ccl.net (8.6.10/950822.1) id MAA18241; Thu, 16 Nov 1995 12:26:40 -0500 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA12464; Thu, 16 Nov 95 09:26:51 -0800 Received: from infinity.wavefun.com(198.147.95.8) by volvo.wavefun.com via smap (V1.3) id sma012462; Thu Nov 16 09:26:31 1995 Received: by infiniti.wavefun.com (931110.SGI/930416.SGI.AUTO) for @volvo.wavefun.com:bcnlma@hkpucc.polyu.edu.hk id AA18745; Thu, 16 Nov 95 09:25:53 -0800 From: "yu" Message-Id: <9511160925.ZM18743@infiniti.wavefun.com> Date: Thu, 16 Nov 1995 09:25:47 -0800 Reply-To: yu@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: How to keep a particular state Cc: Herbert.Homeier@chemie.uni-rege, bcnlma@hkpucc.polyu.edu.hk Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Nov 16, 10:44am, Herbert Homeier t4720 wrote: > Subject: CCL:G:[Q]: How to keep a particular state in G94? > > > > > yu (yu@infiniti.wavefun.com) wrote (Wed, 15 Nov 1995 07:57:54 -0800): > > On Nov 15, 11:29am, wrote: > > > Subject: CCL:G:[Q]: How to keep a particular state in G94? > > > Dear all, > > > > > > I had a question that I hope someone on the list can help. I am > > > doing some calculations on small transition metal compound using Gaussian > > > 94. I carried out an SCF calculation which gives me a particular state but > > > I would like to calculate a DIFFERENT state. After using > > > guess=(read,alter) to get to the state I like, the SCF brings it back to > > > the original state that I do not want. > > > > > > My question is: is there anyway I can get Gaussian to keep the same > > > state from my guess=(read,alter) job? > > > > > > yours sincerely, > > > Ida N. L. Ma > > > > ... > > > > Dear Dr. Ma, > > > > The reason causing your problem isn't program you used, but a basic theoretical > > one. If the excited state you want to get has same symmetry with ground state, > ======================================================================== > > according to the Variational Principle (SCF bases on the principle), if you > ====== > > only do One-Determinant calculation, the energy you get is always the ground > ============================================================================ > state's. To study your problem, you need to use MCSCF or sophisticated CI > ======= > > methods. > > > > Good luck! > > > > Jianguo Yu > > > > > Is the underlined sentence really true? As far as I remember the > excited states of the same symmetry as the ground state are saddle > points of the functional that is minimized in a variational calculation > (as are the excited states of the other symmetries). That would imply > that an SCF calculation can converge to a particular excited state of > ground state symmetry if the initial guess is close enough. (in > principle, not paying attention to rounding errors etc.) > > I faintly remember that some people did a similar thing in DFT to > obtain excited states from one-determinant wave functions. > > If this saddlepoint approach is in principle ok, the main problem would > be to get accurate initial guesses. In a situation where many excited > states are close together in energy or closely coupled (like in many > transition metal compounds), this is expected to be rather difficult. > > By the way: The above should not be interpreted in the sense that I > recommend not to use MCSCF / CI. 8^) > > Best regards > > Herbert Homeier > -------------------------------------------------------------- > Dr. Herbert H. H. Homeier > Institut fuer Physikalische und Theoretische Chemie > Universitaet Regensburg > D-93040 Regensburg, Germany > Phone: +49-941-943 4720 FAX : +49-941-943 2305 > email: na.hhomeier@na-net.ornl.gov > HOMEPAGE > --------------------------------------------------------------- > > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: owner-chemistry@ccl.net > -- Original Sender From: Address: Herbert.Homeier@chemie.uni-regensburg.de > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > >-- End of excerpt from Herbert Homeier t4720 I may little insist my understanding to the priciple of quantum chemistry. In a thermo- chemical reaction (Almost all QC studies for reactive mechanism are for thermo- reaction.), the STATE will be kept. If you optimize the geometry, you can get minimum (Reactant, Produncts and Intermediate (if exists)) and Saddle point(s). All of these points are in same STATE, the ground state. Practically, if two geometries are apart away (For example, one is close to reactant, another is the initial guess to transition state.), it isn't easy to know if they are in same state. IRC method may help this. If IRC can connect them, they are in same state, otherwise they are not. If there exist some programs which are smart enough to get "a particular excited state of groud state symmetry", I bet they have to make some specific treatments to Variational Priciple. Best wishes! Jianguo Yu -- +-----------------------+------------------+-------------------------+ |Jianguo Yu, Ph.D. | ______________ | E-Mail: yu@wavefun.com | |Computational Chemist | \ _________ / | Phone: (714)955-2120 | |Wavefunction Inc. | \ \\\\\\\\/ | Fax: (714)955-2118 | |18401 Von Karman | \ \\\\\/ | "The doctrines observe | |Suite 370 | \ \\/ | nature" | |Irvine, CA 92715 | \/ | Lao-tzu (604-531 B.C.)| +-----------------------+------------------+-------------------------+ From palres.dnet.sandoz.com!bowlus@sandoz.com Thu Nov 16 15:34:54 1995 Received: from tigger.jvnc.net for palres.dnet.sandoz.com!bowlus@sandoz.com by www.ccl.net (8.6.10/950822.1) id PAA23427; Thu, 16 Nov 1995 15:25:38 -0500 Received: from sndzeh.UUCP by tigger.jvnc.net with UUCP id AA03074 (5.65c/IDA-1.4.4 for CHEMISTRY@www.ccl.net); Thu, 16 Nov 1995 15:25:36 -0500 Message-Id: <199511162025.AA03074@tigger.jvnc.net> Date: Thu, 16 Nov 95 10:39:55 -0500 From: bowlus@palres.dnet.sandoz.com (Steve Bowlus) To: "CHEMISTRY@www.ccl.net"@SNDZEH.dnet.sandoz.com Cc: BOWLUS@sandoz.com Subject: Calcium channels Is anyone aware of studies (or will share their own) which deal with the structure of calcium channels? Our literature searches have given many references to (Q)SAR of calcium agonists/antagonists, but none of the papers appears to extrapolate from the immediate question to inferences about the (local) structure of the binding site, much less the total structure. If there are no known (ultra)structural studies, a pointer to a reference which addresses the question of receptor geometry and/or features inferred >from SAR of drugs would still be of interest. I will summarize useful replies to the Net. sb =========================================================================== Stephen B. Bowlus, Ph.D. Computer-Aided Molecular Design Research Division e-mail: bowlus@sandoz.com Sandoz Agro, Inc. Phone: + 1 415 354 3904 975 California Ave. Fax: + 1 415 857 1125 Palo Alto, CA 94304 =========================================================================== From jlye@tx.ncsu.edu Thu Nov 16 16:49:54 1995 Received: from sparc4.tx.ncsu.edu for jlye@tx.ncsu.edu by www.ccl.net (8.6.10/950822.1) id QAA26096; Thu, 16 Nov 1995 16:46:08 -0500 Received: from hamby.tx.ncsu.edu by sparc4.tx.ncsu.edu (8.6.9/ES17aug94) id QAA14784; Thu, 16 Nov 1995 16:47:14 -0500 Received: by hamby.tx.ncsu.edu (5.65b/SAM 12-13-90 16:56:22) id AA18077; Thu, 16 Nov 95 16:46:04 -0500 Date: Thu, 16 Nov 95 16:46:04 -0500 Posted-Date: Thu, 16 Nov 95 16:46:04 -0500 Message-Id: <9511162146.AA18077@hamby.tx.ncsu.edu> To: chemistry@www.ccl.net From: jlye@tx.ncsu.edu (Jason Lye) Subject: MOPAC; Degenerate Energy levels.... X-Mailer: Cem X11/Mailer Version 9.2mgm (Wed Jan 5 12:38:09 EST 1994) Content-Type: text Content-Length: 2437 Dear All, A couple of weeks ago, I asked the list for some advice concerning an error message that was plaguing my work. Many thanks to the following people for responding: Ernest Chamot Yong Huang Jimmy Stewart Gerd Thys The error message is: `Degenerate energy levels detected in the MECI. Some of these levels would be treated by MECI, while others would not. This would lead to non-reproducable electronic energies. Job stopped; to continue specify GEO-OK." I tried to use the keyword PRECISE to try and resolve the energy levels, but this did not work. In the end, I used GEO-OK to prevent the prevent the program from exiting. The first part of my question was: What does this error message mean? The M.O. energy levels at the end of the SCF calculation are checked to see if a C.I. can be done in a valid manner. Orbitals with energies within 0.1eV are considered degenerate by MOPAC. If the active space of the C.I. includes some but not all of the degenerate orbitals, then the C.I. is not meaningful. What are the consequences of specifying GEO-OK? The consequences of specifying GEO-OK are to make the calculation meaningless in the case of SCF calculations. In the case of geometry searches and reaction pathways, then the keyword may be used, as the geometry and orbital energies will change. The calculation may be tested once a stable geometry is obtained by running an SFC CI calculation - If no error message is generated, then it's fine. Things to do to try and avoid generation of the error message: i) PRECISE - Does not prevent the error from arising ii) Use a different C.I. level to try and exclude all the degenerate M.O.s or including all of them iii) Specify the C.I. Manifold more explicitly. Use, eg, C.I.=(5,3) Thank you all for your help, and I hope that this summary is helpful to some of you, Jason _______________________________________________________________________________ Jason Lye, | Dye Synthesis Research Group, | College Of Textiles, Box 8301, | "If we did'nt have any bones, North Carolina State University, | we would have to live in a bucket." Raleigh, N.C. 27695 - 8301 | | Ph: (919) 515-6615 | jlye@tx.ncsu.edu | _______________________________________________________________________________ From d3e102@ames.pnl.gov Thu Nov 16 19:04:56 1995 Received: from pnl.gov for d3e102@ames.pnl.gov by www.ccl.net (8.6.10/950822.1) id SAA29059; Thu, 16 Nov 1995 18:51:49 -0500 Received: from ames.pnl.gov by pnl.gov (PMDF V4.3-13 #6012) id <01HXPSYLKG8G8ZFADI@pnl.gov>; Thu, 16 Nov 1995 15:51:46 -0800 (PST) Received: by ames.pnl.gov (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@www.ccl.net id PAA02402; Thu, 16 Nov 1995 15:51:45 -0800 Date: Thu, 16 Nov 1995 15:51:45 -0800 From: d3e102@ames.pnl.gov (Dave Feller) Subject: Ab Initio Benchmark Report To: chemistry@www.ccl.net Message-id: <199511162351.PAA02402@ames.pnl.gov> Content-transfer-encoding: 7BIT Version 2.1 of the EMSL Ab Initio Benchmark Report is now available on the WWW at http://www.emsl.pnl.gov:2080/. This version includes coverage of more workstations and parallel processors (e.g. the SGI PowerChallenge). It also includes some Gaussian 94 benchmark results. The Report was written by Rick Kendall, Matt Brightman and myself. A limited number of hardcopies of the Version 2.0 report are still available. Please send your request to me and I'll send a copy to you as long as they last. David Feller Environmental Molecular Sciences Laboratory Battelle Pacific Northwest Labs Mail Stop K1-96 Battelle Blvd Richland, WA 99352 From ahirasim@agr.kyushu-u.ac.jp Thu Nov 16 20:34:57 1995 Received: from nogakubu.agr.kyushu-u.ac.jp for ahirasim@agr.kyushu-u.ac.jp by www.ccl.net (8.6.10/950822.1) id UAA00825; Thu, 16 Nov 1995 20:25:08 -0500 Received: from [133.5.200.49] (pestic3.ach.agr.kyushu-u.ac.jp [133.5.200.49]) by nogakubu.agr.kyushu-u.ac.jp (8.6.9+2.4W/3.4Wbeta3) with SMTP id KAA16695 for ; Fri, 17 Nov 1995 10:26:33 +0900 Message-Id: <199511170126.KAA16695@nogakubu.agr.kyushu-u.ac.jp> Date: Fri, 17 Nov 1995 10:26:46 +0900 To: CHEMISTRY@www.ccl.net From: ahirasim@agr.kyushu-u.ac.jp (Akinori Hirashima) X-Sender: ahirasim@nogakubu.agr.kyushu-u.ac.jp Subject: CCL: QSAR by CAChe Return-Receipt-To: ahirasim@agr.kyushu-u.ac.jp MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Is anyone aware of studies (or will share their own) which deal with QSAR using CAChe? CAChe Bibliography (published Sept.12, 1995) does not have given many references to QSAR. If there are no known such studies, a pointer to a reference which addresses example of CAChe appllication on related subjects, such as drug-receptor interaction, would still be of interest. I will summarize useful replies to the Net. ==================================== 平島　明法 (Akinori Hirashima)　　　　　　　　　　　　　　 九州大学農学部農芸化学科　　　 〒812-81　福岡市東区箱崎6-10-1　　　　　　　　　 Department of Agricultural Chemistry Kyushu University Fukuoka 812-81, Japan Phone: (+81)92 - 641 - 1101 ext. 6205　 Fax: (+81)92 - 632 - 1960 E-Mail: ahirasim@agr.kyushu-u.ac.jp ===================================== From apisan@servidor.unam.mx Thu Nov 16 22:49:59 1995 Received: from servidor.dgsca.unam.mx for apisan@servidor.unam.mx by www.ccl.net (8.6.10/950822.1) id WAA03526; Thu, 16 Nov 1995 22:49:19 -0500 Received: by servidor.dgsca.unam.mx (5.0/SMI-SVR4) id AA13620; Thu, 16 Nov 1995 21:46:42 +0600 Date: Thu, 16 Nov 1995 21:46:41 -0600 (CST) From: Pisanty Baruch Alejandro-FQ X-Sender: apisan@servidor To: Dave Feller Cc: chemistry@www.ccl.net Subject: Re: CCL:G:Ab Initio Benchmark Report In-Reply-To: <199511162351.PAA02402@ames.pnl.gov> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII content-length: 1707 Dear Dave, please send me a hard copy of the benchmark report if you still can. Will be ever thankful! Alejandro . . . . . . . . . . . . . . . . . . . . . . . . . . Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM, Universidad Nacional Autonoma de Mexico (UNAM) Ciudad Universitaria, 04510 Mexico City DF MEXICO Tel. (+52-5) 622 4181, 622 3719, 622 3783; Fax 550 0904, 616 2010 . . . . . . . . . . . . . . . . . . . . . . . . . . On Thu, 16 Nov 1995, Dave Feller wrote: > Version 2.1 of the EMSL Ab Initio Benchmark Report is now available on the WWW > at http://www.emsl.pnl.gov:2080/. This version includes coverage of more > workstations and parallel processors (e.g. the SGI PowerChallenge). It > also includes some Gaussian 94 benchmark results. The Report was written > by Rick Kendall, Matt Brightman and myself. > > A limited number of hardcopies of the Version 2.0 report are still > available. Please send your request to me and I'll send a copy to you as > long as they last. > > > David Feller > Environmental Molecular Sciences Laboratory > Battelle Pacific Northwest Labs > Mail Stop K1-96 > Battelle Blvd > Richland, WA 99352 > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: d3e102@ames.pnl.gov > -- Original Sender From: Address: d3e102@ames.pnl.gov > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > >