From chemistry-request@server.ccl.net Tue Feb 1 05:26:11 2000 Received: from squealer.excite.com ([199.172.153.143]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA16503 for ; Tue, 1 Feb 2000 05:26:11 -0500 Received: from doby.excite.com ([199.172.152.182]) by ewey.excite.com (InterMail vM.4.01.02.31a 201-229-119-114) with SMTP id <20000201091844.JMTQ29057.ewey.excite.com@doby.excite.com> for ; Tue, 1 Feb 2000 01:18:44 -0800 Message-ID: <2616231.949396724705.JavaMail.imail@doby.excite.com> Date: Tue, 1 Feb 2000 01:18:44 -0800 (PST) From: Zilvinas Rinkevicius To: CHEMISTRY@ccl.net Subject: Semi-empirical methods Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Excite Inbox X-Sender-Ip: 193.219.180.2 Dear CCL users, I looking for semi-empirical code/software with can handle up to 200 atoms and perform MNDO geometry optimzation and INDO excited states calculations. Zilvinas Rinkevicius, Kaunas Technology University, Faculty of Fundamental Sciences, Studentu st. 50, Kaunas 3000, Lithuania. _______________________________________________________ Get 100% FREE Internet Access powered by Excite Visit http://freeworld.excite.com From chemistry-request@server.ccl.net Tue Feb 1 05:30:30 2000 Received: from batch11.uni-muenster.de (BATCH11.UNI-MUENSTER.DE [128.176.188.109]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA16553 for ; Tue, 1 Feb 2000 05:30:30 -0500 Received: from mail1.uni-muenster.de (MAIL1.UNI-MUENSTER.DE [128.176.188.91]) by batch11.uni-muenster.de (Postfix) with ESMTP id 0EF3D1009; Tue, 1 Feb 2000 10:25:43 +0100 (MEZ) Received: from anegada (ANEGADA.UNI-MUENSTER.DE [128.176.220.133]) by mail1.uni-muenster.de (8.9.3/8.9.3) with SMTP id KAA62372; Tue, 1 Feb 2000 10:25:40 +0100 Sender: grimmes@uni-muenster.de Message-ID: <3896A694.41C6@uni-muenster.de> Date: Tue, 01 Feb 2000 10:25:40 +0100 From: Stefan Grimme Organization: Westfaelische Wilhelms-Universitaet Muenster X-Mailer: Mozilla 2.02 (X11; I; AIX 2) MIME-Version: 1.0 To: Christoph.van.Wuellen@ruhr-uni-bochum.de Cc: chemistry@ccl.net Subject: Re: CCL:A question on DFT References: <20000131223022.15177.qmail@sgi249.rz.ruhr-uni-bochum.de> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Christoph.van.Wuellen@ruhr-uni-bochum.de wrote: > > Yes, any density can be represented as a single slater determinant If the density should correspond to a pure spin state (pure ) it can in general NOT be represented by a single determinant and this has nothing to do with a finite basis. ___________________________________________ Prof. Dr. Stefan Grimme Organisch-Chemisches Institut (Abt. Theoretische Chemie) Westfaelische Wilhelms-Universitaet Corrensstrasse 40 D-48149 Muenster Tel (+49)-251-83 36512/33241 Fax (+49)-251-83 36515 Email:grimmes@uni-muenster.de ___________________________________________ From chemistry-request@server.ccl.net Tue Feb 1 06:51:17 2000 Received: from batch11.uni-muenster.de (BATCH11.UNI-MUENSTER.DE [128.176.188.109]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA17675 for ; Tue, 1 Feb 2000 06:51:16 -0500 Received: from mail1.uni-muenster.de (MAIL1.UNI-MUENSTER.DE [128.176.188.91]) by batch11.uni-muenster.de (Postfix) with ESMTP id A72341006; Tue, 1 Feb 2000 11:46:29 +0100 (MEZ) Received: from anegada (ANEGADA.UNI-MUENSTER.DE [128.176.220.133]) by mail1.uni-muenster.de (8.9.3/8.9.3) with SMTP id LAA62144; Tue, 1 Feb 2000 11:46:27 +0100 Sender: grimmes@uni-muenster.de Message-ID: <3896B984.167E@uni-muenster.de> Date: Tue, 01 Feb 2000 11:46:28 +0100 From: Stefan Grimme Organization: Westfaelische Wilhelms-Universitaet Muenster X-Mailer: Mozilla 2.02 (X11; I; AIX 2) MIME-Version: 1.0 To: Andrew Horsfield Cc: chemistry@ccl.net Subject: Re: CCL:A question on DFT References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Andrew, consider e.g. an open-shell singlet state i.e. two electrons in two different orbitals and we require =0. The WF is (apart from normalization) [psi_1(1)*psi_2(2)+psi_2(1)*psi_1(2)]*[alpha(1)*beta(2)- alpha(2)*beta(1)] which is a linear-combination of TWO Slaterdeterminants. A more detailed discussion and one of the possible solutions to the problem within DFT can be found in M. Filatov and S. Shaik, CPL 304 (1999) p.429 and references therein. Stefan ___________________________________________ Prof. Dr. Stefan Grimme Organisch-Chemisches Institut (Abt. Theoretische Chemie) Westfaelische Wilhelms-Universitaet Corrensstrasse 40 D-48149 Muenster Tel (+49)-251-83 36512/33241 Fax (+49)-251-83 36515 Email:grimmes@uni-muenster.de ___________________________________________ From chemistry-request@server.ccl.net Tue Feb 1 07:26:21 2000 Received: from gerwazy.chem.uni.wroc.pl (gerwazy.chem.uni.wroc.pl [156.17.103.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA17960; Tue, 1 Feb 2000 07:26:17 -0500 Received: from wchuwr.chem.uni.wroc.pl ([156.17.103.1]) by gerwazy.chem.uni.wroc.pl (8.8.8+Sun/8.8.8) with ESMTP id MAA03973; Tue, 1 Feb 2000 12:23:27 +0100 (MET) Received: from WCHUWR/SpoolDir by wchuwr.chem.uni.wroc.pl (Mercury 1.44); 1 Feb 00 12:21:42 MET Received: from SpoolDir by WCHUWR (Mercury 1.44); 1 Feb 00 12:21:16 MET From: "Andrzej Szymoszek" Organization: University of Wroclaw (Chemistry) To: "Computational Chemistry List" , chemistry@ccl.net Date: Tue, 1 Feb 2000 12:21:09 MET Subject: A question on molecular volume calculation Priority: normal X-mailer: Pegasus Mail v3.40 Message-ID: <3DA3474ED4@wchuwr.chem.uni.wroc.pl> Hi, I need information about software computing molecular volume. No electron density search is necessary- could be just overlapping van der Waals spheres. Please reply to aszym@wchuwr.chem.uni.wroc.pl and I'll summarize answers to the list. Andrzej Szymoszek From chemistry-request@server.ccl.net Tue Feb 1 10:03:26 2000 Received: from dedalus.lcc.ufmg.br (dedalus.lcc.ufmg.br [150.164.65.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA18549; Tue, 1 Feb 2000 10:03:15 -0500 Received: from localhost (amolive@localhost) by dedalus.lcc.ufmg.br (8.9.3/8.9.3) with SMTP id LAA29636; Tue, 1 Feb 2000 11:57:45 -0200 Date: Tue, 1 Feb 2000 11:57:44 -0200 (BDB) From: andre mauricio de oliveira To: Andrzej Szymoszek cc: Computational Chemistry List , chemistry@ccl.net Subject: Re: CCL:A question on molecular volume calculation In-Reply-To: <3DA3474ED4@wchuwr.chem.uni.wroc.pl> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Dr. Szymoszek, Please report program Molekel at http://igc.ethz.ch/molekel/menu.html On Tue, 1 Feb 2000, Andrzej Szymoszek wrote: > > Hi, > > I need information about software computing molecular volume. > No electron density search is necessary- could be just overlapping > van der Waals spheres. Please reply to aszym@wchuwr.chem.uni.wroc.pl > and I'll summarize answers to the list. > > Andrzej Szymoszek > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > Andre Mauricio de Oliveira VOICE +55-031-374-1325 +55-031-499-5765 FAX +55-031-499-5700 Laboratorio de QSAR e Modelagem Molecular Nucleo de Estudos em Quimica Medicinal (NEQUIM) NEQUIM's Homepage: http://www.qui.ufmg.br/~nequim Departamento de Quimica ICEx Federal University of Minas Gerais Av Antonio Carlos 6627 Pampulha ZIP CODE 31270-901 Belo Horizonte MG Brazil From chemistry-request@server.ccl.net Tue Feb 1 11:02:16 2000 Received: from chemistry.mps.ohio-state.edu (chemistry.mps.ohio-state.edu [128.146.33.22]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA18819 for ; Tue, 1 Feb 2000 11:02:16 -0500 Received: (from dheister@localhost) by chemistry.mps.ohio-state.edu (8.9.3+Sun/8.9.3) id JAA01015 for chemistry@ccl.net; Tue, 1 Feb 2000 09:57:27 -0500 (EST) Date: Tue, 1 Feb 2000 09:57:27 -0500 (EST) From: David Heisterberg Message-Id: <200002011457.JAA01015@chemistry.mps.ohio-state.edu> To: chemistry@ccl.net Subject: RE: CCL:A question on DFT >> Yes, any density can be represented as a single slater determinant >If the density should correspond to a pure >spin state (pure ) it can in general NOT >be represented by a single determinant and this The proof that any reasonable density may be obtained from a single determinant of orthonormal orbitals is pretty straight-forward, and is by construction. The resulting iso-density orbitals may not look anything like typical HF or DFT orbitals, however. I'm sure Mel Levy discusses this in a few papers. It is not the case that every reasonable first order density matrix may be obtained from a single determinant. What constitutes reasonable is integrability (or some sort of normalizability in the case of continuum states) and sufficient smoothness which more or less implies finite kinetic energy. Dave Heisterberg From chemistry-request@server.ccl.net Tue Feb 1 11:28:51 2000 Received: from prserv.net (out5.prserv.net [32.97.166.35]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA18954 for ; Tue, 1 Feb 2000 11:28:51 -0500 From: jmmckel@attglobal.net Received: from attglobal.net ([166.72.87.193]) by prserv.net (out5) with SMTP id <2000020115240024301sc049e>; Tue, 1 Feb 2000 15:24:01 +0000 Message-ID: <3896B74E.8D8BEA06@attglobal.net> Date: Tue, 01 Feb 2000 10:37:02 +0000 Reply-To: jmmckel@attglobal.net X-Mailer: Mozilla 4.7 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: Zilvinas Rinkevicius , chemistry@ccl.net Subject: Re: CCL:Semi-empirical methods References: <2616231.949396724705.JavaMail.imail@doby.excite.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Zilvinas, Quantum CAChe and Hyperchem can do what you want. Please note that MNDO is the worst of the NDDO methods for geomery optimisation methods for spectra. Many! molecules that should be planar are not planar, and hence the spectra calculations can be very badly in error. Torsions are very suspect. John McKelvey Zilvinas Rinkevicius wrote: > Dear CCL users, > > I looking for semi-empirical code/software with can handle up to 200 atoms > and perform MNDO geometry optimzation and INDO excited states calculations. > > Zilvinas Rinkevicius, > Kaunas Technology University, > Faculty of Fundamental Sciences, > Studentu st. 50, Kaunas 3000, > Lithuania. > > _______________________________________________________ > Get 100% FREE Internet Access powered by Excite > Visit http://freeworld.excite.com > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Tue Feb 1 11:34:27 2000 Received: from prserv.net (out5.prserv.net [32.97.166.35]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA19022 for ; Tue, 1 Feb 2000 11:34:26 -0500 From: jmmckel@attglobal.net Received: from attglobal.net ([166.72.87.193]) by prserv.net (out5) with SMTP id <2000020115293624301dqgq5e>; Tue, 1 Feb 2000 15:29:36 +0000 Message-ID: <3896B89E.AACB943F@attglobal.net> Date: Tue, 01 Feb 2000 10:42:38 +0000 Reply-To: jmmckel@attglobal.net X-Mailer: Mozilla 4.7 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Atom sizes for Hyperchem and Quantum CAChe Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Folks, I responded more to software application than molecule size that the software can handle... I'm not sure about the size limits of the above software. Regrets, John McKelvey From chemistry-request@server.ccl.net Tue Feb 1 06:25:36 2000 Received: from nexus.csse.monash.edu.au (rajkumar@nexus.csse.monash.edu.au [130.194.74.88]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA16831 for ; Tue, 1 Feb 2000 06:25:29 -0500 Received: (from rajkumar@localhost) by nexus.csse.monash.edu.au (8.9.1b+Sun/8.9.1) id VAA21213 for chemistry@ccl.net; Tue, 1 Feb 2000 21:20:35 +1100 (EST) Date: Tue, 1 Feb 2000 21:20:35 +1100 (EST) From: Rajkumar Buyya Message-Id: <200002011020.VAA21213@nexus.csse.monash.edu.au> To: chemistry@ccl.net Subject: 00.12.17 CFP - Chemistry computing systems, Grid Computing Dear Colleague: I apologise if you have received this CFP multiple times. We have organised Grid Computing Workshop (Grid'2000) along with HiPC'2000 conference. The call for paper is enclosed with this for your kind consideration -- we hope you will consider Grid'2000 for presenting your research work. Please note that we are also encouraging the presentation of work-in-progress type research note. All accepted papers will be published through Springer Verlag LNCS-series (as a "Grid Computing" proceedings). Any help in publishing the enclosed CFP will be appreciated. Please forward the CFP your colleagues working in this area. Best wishes, Sincerely, Raj ----------------------- GRID'2000 CFP ------------------------------------ GRID'2000: International Workshop on Grid Computing http://www.buyya.org/Grid2000/ In Conjunction with 7th International Conference on High Performance Computing (HiPC'2000) December 17-20, 2000, Bangalore, India Co-sponsored by the IEEE Computer Society and ACM SIGARCH In Co-operation/Support: IEEE Task Force on Cluster Computing EuroTools SIG on Metacomputing Genias Software/Gridware --------------------------------------------------------------------------- Call for Papers --------------------------------------------------------------------------- The growing popularity of the Internet along with the availability of powerful computers and high-speed networks as low-cost commodity components is changing the way we do computing. This technology opportunity enables the clustering of a wide variety of geographically distributed resources such as supercomputers, storage systems, data sources, and special classes of devices, and allows them to be used as a single unified resource and thus forms what is popularly known as "computational grids". The computational grid is analogous to power (electricity) grid and aims to couple geographically distributed resources and offer consistent and inexpensive access to resources irrespective of their physical location or access point. Some of the research projects that have popularised the concept of grid computing include: Globus, Legion, Nimrod/G, DISCWorld, AppLeS, and others. GRID'2000 is an international meeting that brings together international grid computing researchers, developers, practitioners, and users. The aim of GRID'2000 is to serve as a forum to present current and future work as well as to exchange research ideas in this field. Scope GRID'2000 will emphasize both the design, analysis, implementation, and deployment of grid computing environments and applications as well as their use in scientific, engineering, and commercial settings. The topics of interest include, but are not limited to: * Grid Fabrics and Architectures * Grid Middleware and Toolkits * Resource Management and Scheduling * Grid Information Services * Grid Security Issues * Advance Resource Reservation and Scheduling * Remote Data Access and Management * Grid Management and Organization Tools * Issues in integrating Clusters into Grid environment * Programming Models, Tools, and Environments * Performance Evaluation and Modelling of Gird Systems * Internet-based Computing Models * Collaborative Engineering Environments * Grid Applications (scientific, engineering, and business) * Information Power Grid * Computational Economy * Social, Scientific, and Industrial Implications of Computational Grids Paper Submission GRID'2000 invites authors to submit their original and unpublished work that demonstrate current research in all areas of Grid Computing including design and analysis of computational grids or metacomputers and their applications in science, technology, and commercial areas. The paper should not exceed 12 single-spaced pages of text using 10 point size type on A4 pages. Electronic submission by email is strongly encouraged. Authors should submit a PostScript (level 2) or PDF file that will print on a PostScript printer using A4 size paper. To facilitate processing, each submission should also enclose the following information in ASCII format: paper title, author name, abstract, up to five keywords, as well as the contacting information of the responsible author (postal address, e-mail address, phone/fax numbers). The results presented in the paper must be original. Submission implies the willingness of at least one of the authors to register and present the paper. Hard copies should be sent only if electronic submission is not possible. Please send full paper for consideration to any one of the Workshop Co-Chairs. The hard copy submissions can be mailed, however, electronic submission is strongly encouraged. GRID'2000 also encourages the submission of outstanding "work-in-progress" type research note, however, the size of such papers is restricted to 5 pages. Proceedings All papers selected for this workshop by peer-review process will be published as a separate proceeding (titled as "Grid Computing") through Springer Verlag (LNCS series), Germany. Workshop Co-Chairs Rajkumar Buyya School of Computing Science and Software Engineering Monash University Clayton Campus, Melbourne Australia Phone: +61-3-9905 1502 Fax: +61-3-9905 3574 Email: rajkumar@csse.monash.edu.au WWW: http://www.csse.monash.edu.au/~rajkumar Mark Baker School of Computer Science University of Portsmouth, c/o Milton Campus, Southsea, Hants, UK Tel: +44 1705 844285 Fax: +44 1705 844006 E-mail: Mark.Baker@port.ac.uk WWW: http://www.dcs.port.ac.uk/~mab/ Program Committee * Ishfaq Ahmad, Hong Kong University of Science and Technology * David Bader, University of New Mexico, Albuquerque. * Mark Baker, University of Portsmouth, England. * Francine Berman, University of California, San Diego. * Rajkumar Buyya, Monash University, Australia. * Steve Chapin , Syracuse University, New York. * Jack Dongarra , University of Tennessee/ORNL, Knoxville. * Wolfgang Gentzsch, GRIDware, Germany. * Sergi Girona, Universitat Politecnica de Catalunya, Spain. * Ken Hawick, Adelaide University, Australia. * Hai Jin, University of Southern California, Los Angeles. * Vipin Kumar, University of Minnesota, Minneapolis. * Domenico Laforenza, CNUCE-Institute of the Italian National Research Council, Italy. * Gregor von Laszewski, Argonne National Laboratory, Chicago. * Craig Lee, The Aerospace Corporation, Los Angeles. * Miron Livny, University of Wisconsin, Madison. * Lalit Patnaik, Indian Institute of Science, Bangalore. * Muthucumaru Maheswaran, University of Manitoba, Canada. * Mohan Ram, Centre for Development of Advanced Computing, Bangalore. * Alexander Reinefeld, Konrad-Zuse-Zentrum für Informationstechnik Berlin, Germany. * Michael Resch, High Performance Computing Center Stuttgart, Germany. * Mitsuhisa Sato, Real World Computing Partnership, Japan. * Peter Sloot, University of Amsterdam, Netherlands. Important Dates - April 28, 2000 : Final Date for Submissions - June 30, 2000 : Acceptances Notified - August 15, 2000 : Camera-Ready Paper Due - Dec. 17-20, 2000 : Conference --------------------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Feb 1 12:47:00 2000 Received: from igor.wag.caltech.edu (igor.wag.caltech.edu [131.215.33.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA19596 for ; Tue, 1 Feb 2000 12:46:59 -0500 Received: from wag.caltech.edu (octane2 [131.215.33.125]) by igor.wag.caltech.edu (8.9.3/8.9.3) with ESMTP id IAA562583 for ; Tue, 1 Feb 2000 08:42:03 -0800 (PST) Sender: rpm@wag.caltech.edu Message-ID: <38970CDB.48D85F8F@wag.caltech.edu> Date: Tue, 01 Feb 2000 08:42:03 -0800 From: "Richard P. Muller" X-Mailer: Mozilla 4.6 [en] (X11; U; IRIX64 6.4 IP30) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Re: CCL:Semi-empirical methods References: <2616231.949396724705.JavaMail.imail@doby.excite.com> <3896B74E.8D8BEA06@attglobal.net> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Along the lines of this thread... Is there an open-source AM1 or PM3 program available? I've been working on divide-and-conquer type approaches to linear scaling quantum chemistry. I'd like to release the results of my work to the general community, but it's only CNDO, and I don't feel that this would be helpful to anyone (in particular I'd like to get forces done). However, if there is a simple AM1 code available, I'd be glad to put my D&C code into this. My goal is to get DFT working in the next couple of months, but that will require a bit more work. Happy computing, Rick -- Richard P. Muller, Ph.D. rpm@wag.caltech.edu http://www.wag.caltech.edu/home/rpm From chemistry-request@server.ccl.net Tue Feb 1 13:28:27 2000 Received: from sunu450.rz.ruhr-uni-bochum.de (sunu450.rz.ruhr-uni-bochum.de [134.147.64.5]) by server.ccl.net (8.8.7/8.8.7) with SMTP id NAA20059 for ; Tue, 1 Feb 2000 13:28:26 -0500 From: Christoph.van.Wuellen@ruhr-uni-bochum.de Received: (qmail 15809 invoked from network); 1 Feb 2000 17:23:45 -0000 Received: from sgi249.rz.ruhr-uni-bochum.de (134.147.64.2) by mailhost.rz.ruhr-uni-bochum.de with SMTP; 1 Feb 2000 17:23:45 -0000 Received: (qmail 14520 invoked by uid 10283); 1 Feb 2000 17:23:22 -0000 Message-ID: <20000201172322.14516.qmail@sgi249.rz.ruhr-uni-bochum.de> Subject: Re, A question on DFT To: chemistry@ccl.net Date: Tue, 1 Feb 100 18:23:22 +0100 (MET) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Disputed Question: Is there a Kohn-Sham Slater Determinant which gives the exact Density? tefan Grimme gave us an example of a singlet open shell configuration with two electrons in two different orbitals. However, I still believe there is a Slater Determinant which has this density. It will most likely be a closed shell Slater Determinant in this case. ---------------------------+------------------------------------------------ Christoph van Wullen | Fon (University): +49 234 32 26485 Theoretical Chemistry | Fax (University): +49 234 32 14109 Ruhr-Universitaet | Fon/Fax (private): +49 234 33 22 75 D-44780 Bochum, Germany | eMail: Christoph.van.Wuellen@Ruhr-Uni-Bochum.de ---------------------------+------------------------------------------------ From chemistry-request@server.ccl.net Tue Feb 1 13:36:48 2000 Received: from smtpsrv1.isis.unc.edu (smtpsrv1.isis.unc.edu [152.2.1.138]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA20142 for ; Tue, 1 Feb 2000 13:36:47 -0500 Received: from login6.isis.unc.edu (stevenh@login6.isis.unc.edu [152.2.1.103]) by smtpsrv1.isis.unc.edu (8.9.3/8.9.1) with ESMTP id MAA16234; Tue, 1 Feb 2000 12:31:56 -0500 (EST) Received: (from stevenh@localhost) by login6.isis.unc.edu (8.9.3/8.9.3) id MAA97522; Tue, 1 Feb 2000 12:31:56 -0500 Date: Tue, 1 Feb 2000 12:31:54 -0500 (EST) From: Steven Hu X-Sender: stevenh@login6.isis.unc.edu To: "Richard P. Muller" cc: chemistry@ccl.net Subject: Re: CCL:Semi-empirical methods In-Reply-To: <38970CDB.48D85F8F@wag.caltech.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dr. Weitao Yang's group in Duke University has done lots of work on linear scaling (DAC) of semi-empirical methods. I've a chance to test the code, the calculation speed is very impressive. I don't know if they will release the code to public. On Tue, 1 Feb 2000, Richard P. Muller wrote: > > Along the lines of this thread... > > Is there an open-source AM1 or PM3 program available? I've been working > on divide-and-conquer type approaches to linear scaling quantum > chemistry. I'd like to release the results of my work to the general > community, but it's only CNDO, and I don't feel that this would be > helpful to anyone (in particular I'd like to get forces done). However, > if there is a simple AM1 code available, I'd be glad to put my D&C code > into this. > > My goal is to get DFT working in the next couple of months, but that > will require a bit more work. > > Happy computing, > > Rick > -- > Richard P. Muller, Ph.D. > rpm@wag.caltech.edu > http://www.wag.caltech.edu/home/rpm > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Tue Feb 1 14:40:14 2000 Received: from mailbox.syr.edu (root@mailbox.syr.edu [128.230.18.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA20463 for ; Tue, 1 Feb 2000 14:40:14 -0500 Received: from syr.edu (curie.syr.edu [128.230.187.116]) by mailbox.syr.edu (8.9.2/8.9.2) with ESMTP id NAA08159; Tue, 1 Feb 2000 13:35:13 -0500 (EST) Sender: desingh@mailbox.syr.edu Message-ID: <38972886.C3AB2DE5@syr.edu> Date: Tue, 01 Feb 2000 13:40:06 -0500 From: Deepak Singh Organization: Birge Group, Dept. Of Chemistry, Syracuse Univ. X-Mailer: Mozilla 4.61C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: "Richard P. Muller" CC: chemistry@ccl.net Subject: Re: CCL:Semi-empirical methods References: <2616231.949396724705.JavaMail.imail@doby.excite.com> <3896B74E.8D8BEA06@attglobal.net> <38970CDB.48D85F8F@wag.caltech.edu> Content-Type: text/plain; charset=iso-8859-15 Content-Transfer-Encoding: 7bit MOPAC97, mopac6, mopac 7. All open source and the latter two are free. Mopac97 is relatively inexpensive when bought as part of winmopac from fujitsu. The source code is available in all cases. Deepak. "Richard P. Muller" wrote: > Along the lines of this thread... > > Is there an open-source AM1 or PM3 program available? I've been working > on divide-and-conquer type approaches to linear scaling quantum > chemistry. I'd like to release the results of my work to the general > community, but it's only CNDO, and I don't feel that this would be > helpful to anyone (in particular I'd like to get forces done). However, > if there is a simple AM1 code available, I'd be glad to put my D&C code > into this. > > My goal is to get DFT working in the next couple of months, but that > will require a bit more work. > > Happy computing, > > Rick > -- > Richard P. Muller, Ph.D. > rpm@wag.caltech.edu > http://www.wag.caltech.edu/home/rpm > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net -- ********************************************************************** Deepak Singh Tel : (315)443 1739 (w) Graduate Student (315)472 9659 (h) Dept. of Chemistry Fax : (315)443 4070 Syracuse University email : desingh@syr.edu 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh NY 13244 "Violence is the last refuge of the incompetent." --- Salvor Hardin ********************************************************************** From chemistry-request@server.ccl.net Tue Feb 1 18:32:59 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA21559 for ; Tue, 1 Feb 2000 18:32:59 -0500 Received: from chem_mail.psc.sc.edu (mail.chem.sc.edu [129.252.151.17]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id RAA23691 for ; Tue, 1 Feb 2000 17:27:59 -0500 (EST) Received: from psc.sc.edu (killa.chem.sc.edu [129.252.151.213]) by chem_mail.psc.sc.edu with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2650.21) id Z65J5LLC; Tue, 1 Feb 2000 17:28:01 -0500 Message-ID: <38975E77.BB05F1E5@psc.sc.edu> Date: Tue, 01 Feb 2000 17:31:18 -0500 From: Angelica Garcia-Zacarias Reply-To: cagz@psc.sc.edu Organization: University of South Carolina X-Mailer: Mozilla 4.7 (Macintosh; I; PPC) X-Accept-Language: en MIME-Version: 1.0 To: Computational Chemistry List Subject: Advice on computer Content-Type: text/plain; charset=us-ascii; x-mac-type="54455854"; x-mac-creator="4D4F5353" Content-Transfer-Encoding: 7bit Dear CCL's We are looking for a crunching number computer(s), and we wonder which would be the best deal for a budget between 30 to 40K Any advice will be appreciated Thanks in advance Angelica -- ____________________________________________________________ Angelica G. Zacarias Chemistry and Biochemistry E-mail: cagz@psc.sc.edu University of South Carolina Phone: (803) 777 0720 Columbia, SC 29208 Fax: (803) 777 9521 ____________________________________________________________ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel ____________________________________________________________ From chemistry-request@server.ccl.net Tue Feb 1 21:39:43 2000 Received: from mx.seanet.com (dns2.seanet.com [199.181.164.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA22339 for ; Tue, 1 Feb 2000 21:39:42 -0500 Received: from littlegeek ([150.215.141.175]) by mx.seanet.com (8.9.3/Seanet-8.7.3) with SMTP id RAA28299; Tue, 1 Feb 2000 17:34:43 -0800 (PST) Message-ID: <000b01bf6d1d$c10f5570$af8dd796@wrq.com> From: "Mark Thompson" To: "Zilvinas Rinkevicius" , References: <2616231.949396724705.JavaMail.imail@doby.excite.com> Subject: Re: CCL:Semi-empirical methods Date: Tue, 1 Feb 2000 17:35:14 -0800 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 ArgusLab does this. Supports AM1, PM3, MNDO, INDO/s. Geometry optimizations and electronic spectra among other things. http://www.seanet.com/~mthompson/ArgusLab/index.htm Mark Thompson ----- Original Message ----- From: Zilvinas Rinkevicius To: Sent: Tuesday, February 01, 2000 1:18 AM Subject: CCL:Semi-empirical methods > Dear CCL users, > > I looking for semi-empirical code/software with can handle up to 200 atoms > and perform MNDO geometry optimzation and INDO excited states calculations. > > > Zilvinas Rinkevicius, > Kaunas Technology University, > Faculty of Fundamental Sciences, > Studentu st. 50, Kaunas 3000, > Lithuania. > > > > > > _______________________________________________________ > Get 100% FREE Internet Access powered by Excite > Visit http://freeworld.excite.com > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Tue Feb 1 23:12:49 2000 Received: from gate-sl1.mdli.com (ns2.mdli.com [208.200.221.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA22708 for ; Tue, 1 Feb 2000 23:12:47 -0500 Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id TAA29171 for ; Tue, 1 Feb 2000 19:07:49 -0800 (PST) Received: from puffin.mdli.com(191.254.19.10) by gate-sl1.mdli.com via smap (V2.1) id xma029169; Tue, 1 Feb 00 19:07:48 -0800 Received: from shepherd.mdli.com by puffin.mdli.com (8.8.5/BCH1.0) id TAA02110; Tue, 1 Feb 2000 19:07:48 -0800 (PST) Received: from mdli.com (lchen-95h.mdli.com [191.254.19.100]) by shepherd.mdli.com with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2650.21) id DTN6QFJ9; Tue, 1 Feb 2000 19:07:47 -0800 Message-ID: <38979D79.66201E63@mdli.com> Date: Tue, 01 Feb 2000 18:59:05 -0800 From: Lingran Chen Organization: MDL Information Systems, Inc. X-Mailer: Mozilla 4.7 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: References on exact solutions to Schroedinger equations? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers: I'm looking for the references about the mathematically *exact* solutions to Schroedinger equations for any chemical systems. Thanks in advance. -Lingran *********************************** Lingran Chen, Ph.D. Senior Scientific Programmer MDL Information Systems, Inc. 14600 Catalina Street San Leandro CA 94577 U.S.A. Phone: (510) 895-1313 FAX: (510) 614-3616 Email: LCHEN@MDLI.COM Web: http://www.mdli.com *********************************** From chemistry-request@server.ccl.net Tue Feb 1 12:32:12 2000 Received: from mtiwmhc10.worldnet.att.net (mtiwmhc10.worldnet.att.net [204.127.131.17]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA19461 for ; Tue, 1 Feb 2000 12:32:12 -0500 Received: from dell ([63.21.215.33]) by mtiwmhc10.worldnet.att.net (InterMail v03.02.07.07 118-134) with SMTP id <20000201162520.BRFP12791@dell>; Tue, 1 Feb 2000 16:25:20 +0000 Message-Id: <3.0.6.32.20000201082409.007fc100@postoffice.worldnet.att.net> X-Sender: davidgallagher@postoffice.worldnet.att.net X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Tue, 01 Feb 2000 08:24:09 -0800 To: CHEMISTRY@ccl.net, Zilvinas Rinkevicius From: David Gallagher Subject: Semi-empirical methods In-Reply-To: <2616231.949396724705.JavaMail.imail@doby.excite.com> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi Zilvinas, The new release 1.0.6 of MOPAC 2000 does all you ask. It can handle up to 20,000 atoms and includes the MNDO, AM1, PM3, MINDO-3, AM1-d hamiltonians. The new linear scaling algorithm included in MOPAC 2000 enables, for example, an SCF on a 650 atom molecule to be completed in about 7 minutes on a 300MHz Pentium with 64MB RAM. INDO excited states are handled by MOS-F which is bundled with MOPAC. MOPAC 2000 also includes some novel and intriguing capabilities such as the ability to calculate intersystem crossing geometries. MOPAC is available for Windows, most UNIX platforms and as source code. Further MOPAC information is available at various web sites including: http://www.fqspl.com.pl/mopac2000/ or www.schrodinger.com or www.winmopac.com. MOS-F information can be found at http://www.fujitsu.co.jp/hypertext/softinfo/product/indust/winmopac/v-up-mf_ e.html regards, David Gallagher, Fujitsu CCS, USA At 01:18 AM 2/1/00 -0800, Zilvinas Rinkevicius wrote: >Dear CCL users, > >I looking for semi-empirical code/software with can handle up to 200 atoms >and perform MNDO geometry optimzation and INDO excited states calculations. > > >Zilvinas Rinkevicius, >Kaunas Technology University, >Faculty of Fundamental Sciences, >Studentu st. 50, Kaunas 3000, >Lithuania. > > > > > >_______________________________________________________ >Get 100% FREE Internet Access powered by Excite >Visit http://freeworld.excite.com > > >-= This is automatically added to each message by mailing script =- >CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins >MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH >CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 >Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > >