From voityuk@theochem.tu-muenchen.de Thu Feb 15 02:43:31 1996 Received: from theo90.theochem.tu-muenchen.de for voityuk@theochem.tu-muenchen.de by www.ccl.net (8.6.10/950822.1) id CAA18310; Thu, 15 Feb 1996 02:32:09 -0500 Received: from theo150 (theo150.theochem.tu-muenchen.de) by theo90.theochem.tu-muenchen.de (4.1/1.34) id AA29816; Thu, 15 Feb 96 08:31:57 +0100 Received: by theo150 (940816.SGI.8.6.9/940406.SGI) for chemistry@www.ccl.net id IAA08307; Thu, 15 Feb 1996 08:31:54 +0100 Date: Thu, 15 Feb 1996 08:31:54 +0100 From: voityuk@theochem.tu-muenchen.de (Alexander Voityuk) Message-Id: <199602150731.IAA08307@theo150> To: chemistry@www.ccl.net Subject: MNDO/d and PM3/tm comparison Dear Netters, I would like to compare MNDO/d and PM3/tm (PM3 for transition metals) for Ti, Zr and Hf. Can anyone send me PM3/tm optimized geometries and heat of formation for some compounds (e.g. MO, MO2, MX2,MX4, MCp2X2 , M=Ti,Zr,Hf; X=F,Cl,Br,I) . Any data will be greatly appreciated. Thank you Alexander Voityuk (e-mail: voityuk@theochem.tu-muenchen.de) From bouyer@ext.jussieu.fr Thu Feb 15 03:58:33 1996 Received: from shiva.jussieu.fr for bouyer@ext.jussieu.fr by www.ccl.net (8.6.10/950822.1) id DAA18798; Thu, 15 Feb 1996 03:53:35 -0500 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id JAA18386 for ; Thu, 15 Feb 1996 09:53:01 +0100 Received: from [134.157.11.13] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Thu, 15 Feb 1996 09:52:59 +0100 Date: Thu, 15 Feb 1996 09:52:59 +0100 X-Sender: bouyer@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: bouyer@ext.jussieu.fr (Frederic BOUYER) Subject: Address of University of Denmark's Computer Aided Molecular Design Hi everybody, Could anyone send me the address (email, URL, ...) of the University of Denmark's (Lyngby) Computer Aided Molecular Design Group? Thank you in advance. Frederic <->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<- 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 ------------------------------------------------------------------------------ The School : http://www.enscp.jussieu.fr/ http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/FB/ <->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<- From Patrick.Bultinck@rug.ac.be Thu Feb 15 04:13:34 1996 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.10/950822.1) id EAA18901; Thu, 15 Feb 1996 04:10:14 -0500 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA10452 (5.67b/IDA-1.5 for ); Thu, 15 Feb 1996 10:09:59 +0100 Received: from hartree1.rug.ac.be by allserv.rug.ac.be (5.x/SMI-SVR4) id AA20984; Thu, 15 Feb 1996 10:09:52 +0100 Date: Thu, 15 Feb 1996 10:07:28 +0100 (NFT) From: Patrick Bultinck To: CCL Subject: Hessian calc. after optim. Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear, I am doing some Gaussian 94 geometry optimizations, and want to automatically evaluate the 'true' hessian after the optimization, while using a guess hessian during the search (updated off course at each step > 1). Something like $STATPT HSSEND=.TRUE. $END in GAMESS (US). Gaussian told me to do a separate Freq run, but is there no such thing as in GAMESS, namely an automatic hessian evaluation on the optimized geometry in G94. I'm sorry to ask here, but some books on G94 are apparently sold out, and will be sent to me later, when they are available again. Thanks ******************************************************************************* Patrick Bultinck Macrocycles Quantum Chemical Ph. D. Student Calculations Dept. Inorganic & Physical Chemistry University of Ghent Tel. Int'l code/32/9/264.44.44 Krijgslaan 281 (S-3) Fax. Int'l code/32/9/264.49.83 9000 Gent E-mail : Patrick.Bultinck@rug.ac.be Belgium http://allserv.rug.ac.be/~pbultink/ ******************************************************************************* From Keith.Refson@earth.ox.ac.uk Thu Feb 15 05:13:35 1996 Received: from earth.ox.ac.uk for Keith.Refson@earth.ox.ac.uk by www.ccl.net (8.6.10/950822.1) id FAA19183; Thu, 15 Feb 1996 05:03:33 -0500 From: Keith Refson Received: from rahman.earth.ox.ac.uk by earth.ox.ac.uk; Thu, 15 Feb 1996 10:02:05 GMT Date: Thu, 15 Feb 96 10:02:03 GMT Message-Id: <17146.9602151002@rahman.earth.ox.ac.uk> To: chemistry@www.ccl.net Subject: Re: CCL:CRYSTAL and EMBED Dear Darren & list members > I am looking for any information (source, cost, books etc.) on the codes > CRYSTAL or CRYSTAL 92 and EMBED devised by Pisani, Dovesi and coworkers. > There doesn't appear to anything on these programs on the www unless of > course I've been looking in the wrong place. There is information about CRYSTAL on the Daresbury Lab WWW pages. http://www.dl.ac.uk/TCSC/Staff/Harrison_N_M/crystal/crystal.html Keith Refson From kubasov@vs.chem.msu.su Thu Feb 15 06:13:34 1996 Received: from comp.chem.msu.su for kubasov@vs.chem.msu.su by www.ccl.net (8.6.10/950822.1) id GAA19761; Thu, 15 Feb 1996 06:04:54 -0500 Received: from kubasov.chem.msu.su (kubasov.chem.msu.su [158.250.32.121]) by comp.chem.msu.su (8.6.9/8.6.9) with SMTP id OAA18039 for ; Thu, 15 Feb 1996 14:04:26 +0300 Message-Id: <199602151104.OAA18039@comp.chem.msu.su> Comments: Authenticated sender is From: "Alexei A. Kubasov" Organization: Moscow State University, Chem. Faculty To: chemistry@www.ccl.net Date: Thu, 15 Feb 1996 14:04:14 +0300 Subject: contacts Reply-to: kubasov@comp.chem.msu.su Return-receipt-to: kubasov@comp.chem.msu.su Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Dear colleagues! I am investigating adsorption and catalysis on oxides and zeolites. Now I begin semi-empirical calculations of interactions of some simple molecules with enlarged fragments of zeolite structure. Therefore I am looking for contacts with scientists who are doing something alike. Any reply will be appreciated. Thank You. Alexei A.Kubasov Associate Professor Chair of Physical Chemistry Faculty of Chemistry Moscow State University Moscow, 119899, B-234 Russia e-mail: kubasov@comp.chem.msu.su From tamasgunda@tigris.klte.hu Thu Feb 15 06:28:35 1996 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.6.10/950822.1) id GAA19890; Thu, 15 Feb 1996 06:24:41 -0500 Message-Id: <199602151124.GAA19890@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Thu, 15 Feb 1996 10:15:47 EST Sender: X-MX-Warning: Warning -- Invalid "From" header. From: "tamasgunda@tigris.klte.hu" To: chemistry@www.ccl.net Date: Thu, 15 Feb 1996 10:15:46 +1 MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: Re:stereoscopic glasses Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) > > Does anyone know where the stereoscopic vision glasses may be obtained? > The ones that are used to observe stereoscopic molecular figures. I was > looking to purchase the cheaper plastic/cardboard ones. > > Elias > > I bought from Aldrich. You can find two different types in the Sigma-Aldrich catalog. Tamas ************************************************************************ Tamas E. Gunda, Ph.D. phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ************************************************************************ From pachterr@ml.wpafb.af.mil Thu Feb 15 09:13:38 1996 Received: from riker.ml.wpafb.af.mil for pachterr@ml.wpafb.af.mil by www.ccl.net (8.6.10/950822.1) id JAA21269; Thu, 15 Feb 1996 09:03:57 -0500 Received: from cliff.ml.wpafb.af.mil by riker.ml.wpafb.af.mil (5.65/Ultrix3.0-C) id AA21167; Thu, 15 Feb 1996 09:03:55 -0500 Received: by ml.wpafb.af.mil; id AA19210; Thu, 15 Feb 1996 09:03:54 -0500 Alternate-Recipient: allowed Auto-Forwarded: prohibited Content-Return: allowed Disclose-Recipients: prohibited Conversion: prohibited Importance: normal Priority: normal Sensitivity: Company-Confidential Subject: ACS Symposium From: Ruth Pachter To: chemistry@www.ccl.net Message-Id: <960215090351.626@cliff.ml.wpafb.af.mil.0> Date: Thu, 15 Feb 96 09:03:53 -0500 X-Mailer: MAILworks 1.7-A-1 - ------------Symposium Announcement------------ GLOBAL ENERGY MINIMIZATION AND PROTEIN FOLDING American Chemical Society 212th National Meeting COMP Divisio Orlando, Florida August 25-30, 1996 A symposium entitled "Global Energy Minimization and Protein Folding" will be held at the ACS Meeting in Orlando, Florida, during August 25-30, 1996. Topics will comprise, among others, of algorithms for global optimization, aspects of parallel computing, new methods for the prediction of secondary and tertiary structure, and large scale molecular dynamics and molecular mechanics simulations. A partial list of invited speakers includes: B. Eskow (University of Colorado); C. A. Floudas (Princeton University); R. Judson (Sandia National Laboratories); J. Onuchic (University of California, San Diego); H. A. Scheraga (Cornell University); J. Straub (Boston University); D. Thirumalai (University of Maryland); A. Tropsha (University of North Carolina). If you intend to contribute an oral or poster paper, please contact the organizer. For planning purposes, it will be appreciated if the titles of contributed papers are received by March 22 before the Spring ACS meeting. The deadline for abstract submission is April 15, 1996. Abstract forms can be obtained from ACS by calling 1-800-227-5558 (press 9-4-0); via the World-Wide Web: http://www.acs.org/memgen/meetings/abstract.htm; or by writing to: American Chemical Society, 1155 Sixteenth Street, N.W., Washington, D.C. 20036. - ------------------------------------------- Dr. Ruth Pachter Materials Directorate, Wright Laboratory WL/MLPJ, 3005 P St. Suite 1 Wright-Patterson AFB, Ohio 45433-7702 Tel: (513) 255-6671x3158 Fax: (513) 255-1128 E-mail: pachterr@ml.wpafb.af.mil - ------------------------------------------- From anh@chm.ulaval.ca Thu Feb 15 10:58:40 1996 Received: from cerberus.ulaval.ca for anh@chm.ulaval.ca by www.ccl.net (8.6.10/950822.1) id KAA22409; Thu, 15 Feb 1996 10:43:38 -0500 Received: (from anh@localhost) by fluor.chm.ulaval.ca (8.6.12/8.6.12) id KAA06816 for chemistry@www.ccl.net; Thu, 15 Feb 1996 10:36:41 -0500 From: "Nguyen N. Anh" Message-Id: <9602151036.ZM6814@fluor.chm.ulaval.ca> Date: Thu, 15 Feb 1996 10:36:38 -0500 X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: chemistry@www.ccl.net Subject: External pertubation term Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, A question to the Gaussian users out there: In MO theory, the electrostatic effect may be taken as an additional term, H1(one-electron operator), in the Hamiltonian of the unperturbed molecule,H0: Heff= H0 + H1 With the available g94 routines, what is the simplest way to compute the 1e integrals of H1? Many thanks in advance, -- Nguyen Nam Anh Graduate student E-mail: anh@chm.ulaval.ca WWW: http://promethium.chm.ulaval.ca/~anh/ From Krugh@chem.rochester.edu Thu Feb 15 11:43:40 1996 Received: from chem.chem.rochester.edu for Krugh@chem.rochester.edu by www.ccl.net (8.6.10/950822.1) id LAA23048; Thu, 15 Feb 1996 11:42:22 -0500 Received: from [128.151.176.42] (krugh.chem.rochester.edu [128.151.176.42]) by chem.chem.rochester.edu (8.7.1/8.7.1) with SMTP id LAA09355 for ; Thu, 15 Feb 1996 11:37:12 -0500 (EST) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 15 Feb 1996 11:44:10 -0500 To: chemistry@www.ccl.net From: Krugh@chem.rochester.edu (Thomas R. Krugh) Subject: Stereoopticon viewers (inexpensive stereo glasses) I have purchased the cardboard type stereo glasses from Taylor-Merchant in New York. The phone number is 212-757-7700. They cost approximately $2 each for up to 10, and it drops to $1.60 if you buy 50. _________________________________________________________________________ Thomas R. Krugh Krugh@chem.rochester.edu Department of Chemistry Phone: (716) 275-4224 University of Rochester FAX: (716) 473-6889 Rochester, NY 14627 _________________________________________________________________________ From doherty@msc.edu Thu Feb 15 11:58:43 1996 Received: from noc.msc.edu for doherty@msc.edu by www.ccl.net (8.6.10/950822.1) id LAA23337; Thu, 15 Feb 1996 11:57:02 -0500 Received: from uh.msc.edu by noc.msc.edu (5.65/MSC/v3.0.1(920324)) id AA10497; Thu, 15 Feb 96 10:56:56 -0600 Received: from [137.66.11.173] (mac3.msc.edu [137.66.11.173]) by uh.msc.edu (8.7.1/8.6.6) with SMTP id KAA09006; Thu, 15 Feb 1996 10:56:53 -0600 (CST) X-Sender: doherty@uh.msc.edu Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 15 Feb 1996 10:59:22 -0600 To: chemistry@www.ccl.net From: doherty@msc.edu (David C. Doherty) Subject: XMol FAQ on Web Site Cc: dpratt@msc.edu Just a quick note to say that we have compiled an XMol FAQ (Frequently Asked Questions - with answers) and put it on the XMol Web site. This addresses lots of questions about XMol, including information about supported machines, G94 files, latest version information, etc. The FAQ is available at: The XMol Web page, which includes online docs, tutorial, access to the ftp site, hints, etc. is available at: As always, questions about XMol should be addressed to: Please remember that XMol 1.3.1 is not a supported product, and that we provide assistance only on an as-available basis (we don't directly make any money from XMol, and we spend most of our time on things that keep us in business ;). Hopefully, the FAQ addresses most of the common questions. Minnesota Supercomputer Center, Inc. (MSCI) is a wholly-owned subsidiary of Cray Research, Inc. We provide a broad array of high-performance computing services to various industrial, academic, and government customers. XMol is one example of a specialized software tool developed at MSCI to address the specific needs of our customers. More information about the services available at MSCI can be obtained at: Dave Doherty -- David C. Doherty Computational Scientist MSCI/Cray Research, Inc. doherty@msc.edu 612.337.3402 From owner-chemistry@ccl.net Thu Feb 15 14:28:50 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id OAA25055; Thu, 15 Feb 1996 14:25:25 -0500 Received: from uni-paderborn.de for GF@chemie.uni-paderborn.de by bedrock.ccl.net (8.7.1/950822.1) id OAA20513; Thu, 15 Feb 1996 14:25:17 -0500 (EST) Received: from physik.uni-paderborn.de (physik.uni-paderborn.de [131.234.242.11]) by uni-paderborn.de (8.7.3/8.7.3) with SMTP id UAA28830 for ; Thu, 15 Feb 1996 20:25:11 +0100 (MET) Received: From FB6/WORKQ1 by physik.uni-paderborn.de via Charon-4.0A-VROOM with IPX id 100.960215202341.256; 15 Feb 96 20:25:13 +0100 Message-ID: From: "Gregor Fels" Organization: Universitaet-GH Paderborn FB13 To: chemistry@ccl.net Date: Thu, 15 Feb 1996 20:23:17 GST Subject: shutter glasses Priority: normal X-mailer: Pegasus Mail for Windows (v2.0-WB3) Does anyone know where to buy shutter glasses (that are used for stereoviewing)? Gregor Dr. Gregor Fels Universitaet-GH-Paderborn FB 13-Org. Chemie Warburgerstr. 100 D-33098 Paderborn, Germany Tel. 0049-5251-602181/Fax -603245 EMail GF@chemie.uni-paderborn.de From HECKATHO@CPWSCA.PSC.EDU Thu Feb 15 19:57:04 1996 Received: from bedrock.ccl.net for HECKATHO@CPWSCA.PSC.EDU by www.ccl.net (8.6.10/950822.1) id TAA00211; Thu, 15 Feb 1996 19:42:42 -0500 Received: from CPWSCA.PSC.EDU for HECKATHO@CPWSCA.PSC.EDU by bedrock.ccl.net (8.7.1/950822.1) id TAA00564; Thu, 15 Feb 1996 19:08:11 -0500 (EST) Date: Thu, 15 Feb 1996 18:37:52 -0500 (EST) From: HECKATHO@B.PSC.EDU To: chemistry@ccl.net Message-Id: <960215183752.2040263d@B.PSC.EDU> Subject: CCL: --Pittsburgh Supercomputing Center 1996 Biomed Workshops ************************************************************************** PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL SUPERCOMPUTING INITIATIVE Biomedical Workshops offered by the Pittsburgh Supercomputing Center typically consist of theoretical lectures taught by leaders in the respective scientific discipline, and extensive hands-on computer sessions. During the computer sessions, participants are able to work on the examples provided or on their own experimental data. Attendance is limited to 20 participants to allow one-on-one instruction and encourage scientific interactions and discussions. Application deadlines are six weeks prior to the workshop. Researchers nationwide are invited to apply. For additional information, please refer to http://www.psc.edu/biomed/workshops.html CONTACT INFORMATION: Nancy Blankenstein, Biomedical Program Assistant, (412)268-4960, blankens@psc.edu TO APPLY FOR A WORKSHOP, please fill out the application form. The following four workshops will be offered during 1996: SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS; May 5-9. The purpose of this workshop is to introduce attendees to the concepts of supercomputing. The main goal is to provide researchers with a firm basis from which to analyze their applications for implementation in a supercomputing environment. After a brief introduction to PSC's supercomputing environment, including the architectures of the CRAY C90 and T3E, various vector and massively parallel programming models will be discussed. Message passing, performance monitoring, optimization techniques, and heterogeneous supercomputing will be introduced with emphasis on practical considerations. Specific real-world biomedical supercomputing applications will be presented to illustrate these concepts. Finally, a panel discussion will attempt to address researchers' individual application questions. NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS; June 9-14. Emphasis will be on alignment of and pattern extraction from multiple sequences. Topics to be discussed include Comparing and aligning sequences Identifying informative patterns in a set of sequences Using extracted informative patterns to identify related sequences. Leaders are Dr. Gary Churchill, Cornell University; Dr. Michael Gribskov, San Diego Supercomputing Center and Dr. Hugh B. Nicholas, Jr., Pittsburgh Supercomputing Center. METHODS AND APPLICATIONS OF MOLECULAR MECHANICS AND DYNAMICS TO MOLECULES OF BIOLOGICAL INTEREST; August 7-10. Instructors include Dr. David Case, the Scripps Research Institute, Thomas Cheatham III, UCSF; Prof. Peter A. Kollman, UCSF, Dr. David A. Pearlman, Vertex Pharmaceuticals; and Bill Ross, UCSF. General aspects of molecular mechanics and dynamics theory and software will be discussed. The program AMBER will be utilized extensively in demonstrations. ADVANCED NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS; Dates TBA; subject to funding availability. Open to researchers who have previously attended one of the PSC's annual "Nucleic Acid and Protein Sequence Analysis" workshops or who have appreciable experience with computerized sequence analysis. The workshop will build on previous experience to teach techniques for analyzing families and superfamilies of genes and proteins. Please fill out the following application form. APPLICATION FORM - Biomedical Workshop Application Deadline: six weeks prior to each workshop. PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL SUPERCOMPUTING INITIATIVE WORKSHOP APPLICATION FORM Workshop I am interested in attending:_____________________________________ Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: ___________________________________________________ How did you learn about this workshop:_________________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials six weeks before the workshop you are applying for to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. From amasunov@shiva.Hunter.CUNY.EDU Thu Feb 15 22:42:07 1996 Received: from hcrelay.hunter.cuny.edu for amasunov@shiva.Hunter.CUNY.EDU by www.ccl.net (8.6.10/950822.1) id WAA01855; Thu, 15 Feb 1996 22:32:20 -0500 Received: from shiva.hunter.cuny.edu (amasunov@shiva.hunter.cuny.edu [146.95.128.96]) by hcrelay.hunter.cuny.edu (8.6.12/george0995) with SMTP id WAA21808; Thu, 15 Feb 1996 22:36:45 -0500 Date: Thu, 15 Feb 1996 22:33:12 -0500 (EST) From: Artem Masunov To: Computational Chemistry List cc: Artem Masunov Subject: Re: Hessian calc. after optim. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Patrick.Bultinck@rug.ac.be wrote: >I am doing some Gaussian 94 geometry optimizations, and want to >automatically evaluate the 'true' hessian after the optimization, while >using a guess hessian during the search (updated off course at each step 1). >Something like $STATPT HSSEND=.TRUE. $END in GAMESS (US). Gaussian told >me to do a separate Freq run, but is there no such thing as in GAMESS, >namely an automatic hessian evaluation on the optimized geometry in G94. Try #P Opt Freq In Gaussian94 it will do optimization followed by Hessian cals. on optimized geometry (note that Hessian will not be printed without "P"). Hope it helps, Artem __ _________ / \ / _ _ \ Artem Masunov - amasunov@shiva.hunter.cuny.edu / \\ \\ \\ \ Chemistry Department, Hunter College / /\ \\ \\ \\ \ City University of New York / ____ \\ \\ \\ \ 695 Park Avenue, New York, NY 10021 /__/\__/\__\\__\\__\\__\ Tel: (212) 725-0317, Fax: (212) 772-5332 \__\/ \/__//__//__//__/ From chtdjs@lv.levels.unisa.edu.au Thu Feb 15 23:27:07 1996 Received: from Ladyhawk.Levels.UniSA.Edu.Au for chtdjs@lv.levels.unisa.edu.au by www.ccl.net (8.6.10/950822.1) id XAA02255; Thu, 15 Feb 1996 23:18:43 -0500 Received: from IW19-12079.Levels.UniSA.Edu.Au ("port 1606"@IW19-12079.Levels.UniSA.Edu.Au) by Levels.UniSA.Edu.Au (PMDF V5.0-4 #9510) id <01I1A9JKBM9QA23CBQ@Levels.UniSA.Edu.Au> for chemistry@www.ccl.net; Fri, 16 Feb 1996 14:48:13 +0930 Date: Fri, 16 Feb 1996 14:48:13 +0930 Date-warning: Date header was inserted by Levels.UniSA.Edu.Au From: chtdjs@lv.levels.unisa.edu.au (Darren Simpson) Subject: CRYSTAL & EMBED summary X-Sender: chtdjs@lv.levels.unisa.edu.au To: chemistry@www.ccl.net Message-id: <01I1A9JKS97MA23CBQ@Levels.UniSA.Edu.Au> MIME-version: 1.0 X-Mailer: Windows Eudora Version 1.4.3b4 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT Hi fellow CCLers, On February 14, I sent a message seeking information on the codes CRYSTAL and EMBED. The response I got was pleasantly overwhelming. I would like to personally thank all the people who responded to my message. Information on CRYSTAL can be found at: http://www.dl.ac.uk/TCSC/Software/main.html Following is the list of answers so far. Cheers! Darren ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Darren there is some info at the daresbury site - joint developer of crystal. http://www.dl.ac.uk/TCSC/Software/main.html Vic Saunders at daresbury is the main developer - but dont expect him to answer email or mail. Nic Harrison at Daresbury would be a better contact on crystal and perhaps Maurice Leslie on embed. You should be able to get their emails via the daresbury home web pages. alistair *************************************************************************** * Alistair Rendell * * Supercomputer Facility Phone: + 61 (0)6 249 3436 * * Australian National University Fax: + 61 (0)6 279 8199 * * Canberra, ACT 0200 E-mail: alistair.rendell@anu.edu.au * * AUSTRALIA * *************************************************************************** ............................................................................... The email contact address used to be crysta92@itocsivm.csi.it but I haven't used it lately. Crystal-95 is due out very shortly. Our group has used Crystal-92 fairly extensively, but after a while we had to stop because the systems were getting too big and Crystal-92 has no direct scf capability. We've got all the source code and documentation here, and if I remember correctly it was about $200 to get. Tony Dyson -- ================================================================ Mr. Anthony J. Dyson tony@schroeder.newcastle.edu.au Dept. of Physics phone: +61 49 21 5425 University of Newcastle fax: +61 49 21 6907 Callaghan, Australia, 2308 ================================================================ .............................................................................. On Feb 14, 3:13pm, Darren Simpson wrote: > Subject: CCL:CRYSTAL and EMBED > Hi fellow CCLers, > > I am looking for any information (source, cost, books etc.) on the codes > CRYSTAL or CRYSTAL 92 and EMBED devised by Pisani, Dovesi and coworkers. > There doesn't appear to anything on these programs on the www unless of > course I've been looking in the wrong place. Any information on this topic > would certainly be appreciated. > > Thanks in advance, > > Darren > > > Darren Simpson > University of South Australia > The Levels, SA 5095 > Australia > The official Crystal92 contact address is: crysta92@itocsi.csi.it Regards, Ingo Steller. -- +--------------------------------------------------------------------------+ | | | Ingo Steller | | Universitaet-Gesamthochschule Essen | | Fachbereich 08 - Chemie | | Institut fuer Anorganische Chemie | | Abteilung Roentgenstrukturanalyse | | | | Universitaetsstrasse 3-5 | | 45117 Essen | | | | E-mail: steller@structchem.uni-essen.de | | URL: http://www.structchem.uni-essen.de/whoiswho/steller/ | | | | Tel.: ++49 (0)201 183 3599 | | Fax : ++49 (0)201 183 2535 | | | +--------------------------------------------------------------------------+ .............................................................................. Hi, The email address of Pisanis group is CRYSTA92@itocsivm.csi.it - Juha .............................................................................. Dear Sir, Crystal 92 costs about 250$ (academic licence). A few things of the top of my head are: it can do s,p,d GTO orbitals but not f. This is not good for my purposes since the pseudopotentials for many heavy atoms have f-type coefficients. It can do about 1000 orbitals/unit cell (not very sure for the number). Also, it is LCAO Hartree Fock, so excitation energies are generally large unless you correct it with some correlation correction package. More on request. Sincerely yours Ioannis ............................................................................. Hi Darren, I am Dovesi's postdoc at present. There is a limited amount of information about CRYSTAL on the WWW at: http://www.dl.ac.uk/TCSC/Staff/Harrison_N_M/crystal/crystal.html Hope this helps. Mike =================================================================== Michael D. Towler Gruppa di chimica teorica, email: mike@ibmchim1.ch.unito.it Dipartimento CIFM, phone: +39-(0)11-6707564 Universita` di Torino, fax: +39-(0)11-6707855 via P. Giuria 5, I-10125, Torino, Italy =================================================================== ............................................................................. Dear Darren, for CRYSTAL try the URL http://www.dl.ac.uk/TCSC/Staff/Harrison_N_M/crystal/crystal.html the email address of Carla Roetti from the Torino Group is carla@ibmchim1.ch.unito.it and general questions about CRYSTAL92 can be send to CRYSTA92@ITOCSIVM.csi.it best regards, Thomas -- -------------------------------------------------------------------------------- Thomas Steinke Konrad-Zuse-Zentrum fuer Informationstechnik Berlin (ZIB) Heilbronner Str. 10 D-10711 Berlin-Wilmersdorf FRG email: Steinke@ZIB-Berlin.DE phone: +49-30-89604-144 fax: +49-30-89604-125 -------------------------------------------------------------------------------- ................................................................................ Dear Darren, I have seen your request of information about CRYSTAL/EMBED on the ccl mailing list. I am one of the authors of EMBED, but I left the group in Torino about one and a half years ago. I have forwarded a copy of your message to the group in Torino. For any up-to-date information, if you would like to contact them directly, these are their e-mail addresses: u107@itocsivm.csi.it and embed@itocsivm.csi.it Do not hesitate to contact me, if I can be of any help. Sincerely, Furio Cora' ------------------------------------------------------------------------- Furio Cora' The Royal Institution of Great Britain Tel. + 44 - 171 - 4092992 21, Albemarle Street Fax. + 44 - 171 - 6293569 London W1X 4BS - UK e-mail: furio@ri.ac.uk ------------------------------------------------------------------------- ............................................................................ Darren A description of the CRYSTAL package and information on how to obtain it is under development. Try http://www.dl.ac.uk/MatSci for further information. Nic Harrison. --- Forwarded mail from "P.Sherwood" Date: Wed, 14 Feb 1996 09:30:37 GMT From: "P.Sherwood" To: n.m.harrison@dl.ac.uk Subject: CCL:CRYSTAL and EMBED ----- Begin Included Message ----- Hi fellow CCLers, I am looking for any information (source, cost, books etc.) on the codes CRYSTAL or CRYSTAL 92 and EMBED devised by Pisani, Dovesi and coworkers. There doesn't appear to anything on these programs on the www unless of course I've been looking in the wrong place. Any information on this topic would certainly be appreciated. Thanks in advance, Darren Darren Simpson University of South Australia The Levels, SA 5095 Australia ----- End Included Message ----- ---End of forwarded mail from "P.Sherwood" -- ---------------------------------------------------------------- Nicholas M Harrison Daresbury Laboratory, Daresbury, Phone: +44 1925 603 334 Warrington, WA4 4AD, UK Fax: +44 1925 603 634 E-Mail: n.harrison@dl.ac.uk WWW: http://www.dl.ac.uk/TCSC/Staff/Harrison_N_M/main.html ---------------------------------------------------------------- ........................................................................... Dear Darren, Hi fellow CCLers, I am looking for any information (source, cost, books etc.) on the codes CRYSTAL or CRYSTAL 92 and EMBED devised by Pisani, Dovesi and coworkers. There doesn't appear to anything on these programs on the www unless of course I've been looking in the wrong place. Any information on this topic would certainly be appreciated. Thanks in advance, Darren you should send mail to CRYSTA92@ITOCSIVM.CSI.IT to get more informations about these sources. There is also a book in the springer series Lecture Notes in Chemistry: C. Pisani, R. Dovesi, C. Roetti Hartree-Fock Ab Initio Treadment of Crystalline Systems Lecture Notes in Chemistry 48 Springer Verlag Best Regards Gerd ........................................................................... Hi Darren, There is lecture notes in chemistry wrote by Pisani, Dovesi and Roetti entitle: "Hartree-Fock Ab Initio Treatment of Crystalline Systems", Springer-Verlag 1988. To contact them: Dipartimento di Chimica Inorganica, Chimica Fisica eChimica dei Materiali Gruppo di Chimica Teorica Universita di Torino - Via Giuria 5 - 10125 Torino - Italia Tel. (+39) (11) 6707564 - FAX (+39) (11) 6690957 Email: CRYSTA92@ITOCSIVM.CSI.IT Good luck. Amin ............................................................................ Hello Darren, I read your message on CCL. Why dont you contact one of my collegues, Furio Cora (furio@ri.ac.uk). He comes from the Torino group and has had some part in the code development. Surely he will be able to help you. Best regards, Lutz <^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^> < Dr. Lutz Ackermann > < Research Assistent > < The Royal Institution of Great Britain > < Davy-Faraday Research Laboratory > < 21 Albemarle Street > < London W1X 4BS > < UK > < > < phone: +44-171-409 2992 ext 424 > < FAX: +44-171-629 3569 > < e-mail: lutz@ri.ac.uk > < http://www.ri.ac.uk/DFRL/L.Ackermann > vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv .............................................................................. Dear Darren, certainly you must be able to find the addresses of Roberto Dovesi, Carla Roetti, Mauro Causa, etc., by navigating to the phonebook of the Universita di Torino (Turin, Italy). Yours, 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 . . . . . . . . . . . . . . . . . . . . . . . . . . .............................................................................. Darren, you'll most probably get swamped with information, but I'd look at; http://www.dl.ac.uk/TCSC/Staff/Harrison_N_M/crystal/crystal.html Hope this helps. Steve Greatbanks -- +=====================================================================+ | This .sig is curved for extra confidence | +===========================++========++==============================+ | Dr Steve Greatbanks || email: || steve.greatbanks@man.ac.uk | | Department of Chemistry || www: || http://mchgw1.ch.man.ac.uk | | University of Manchester || phone: || +44 (0)161 275 4686 | | Manchester || fax: || +44 (0)161 275 4734 | | M13 9PL - UK || pgp: || finger mbdtssg@130.88.12.28 | +===========================++========++==============================+ | PGP fingerprint: 32 8E 18 DC 19 F8 BF BD DB CC 3F 3B FA 51 88 0A | +=====================================================================+ ........................................................................... On Wed, 14 Feb 1996, Darren Simpson wrote: > Hi fellow CCLers, > > I am looking for any information (source, cost, books etc.) on the codes > CRYSTAL or CRYSTAL 92 and EMBED devised by Pisani, Dovesi and coworkers. > There doesn't appear to anything on these programs on the www unless of > course I've been looking in the wrong place. Any information on this topic > would certainly be appreciated. > > Thanks in advance, > > Darren > > > Darren Simpson > University of South Australia > The Levels, SA 5095 > Australia > > > Darren You can write to Carla Roetti at CRYSTA92@ITOCSIVM.CSI.IT to obtain all of the information you will need for Crystal92. The cost as of one year ago was 450,000 Italian Lire. Let me know if you need other info. John Kaszuba Dept of Geology CO School of Mines Golden, CO 80401 (303) 273-3066 ............................................................................. Darren, Search for QCPE on the internet for these programs. Sue Hill Battelle, PNNL Richland, WA 99352 .............................................................................. You can contact the authors of Crystal and Embed at the following E-mail addresses crysta92@itocsivm.csi.it embed@itocsivm.csi.it Cheers, edo -- Edoardo Apra` - PNL - Battelle Blvd - Richland, WA 99352, MS K1-90 Tel +1-509-375-6760 Fax +1-509-375-6631 .............................................................................. > > Hi fellow CCLers, > > I am looking for any information (source, cost, books etc.) on the codes > CRYSTAL or CRYSTAL 92 and EMBED devised by Pisani, Dovesi and coworkers. > There doesn't appear to anything on these programs on the www unless of > course I've been looking in the wrong place. Any information on this topic > would certainly be appreciated. > > Thanks in advance, > > Darren > > > Darren Simpson > University of South Australia > The Levels, SA 5095 > Australia > Hi Darren, You can write to Dr.Dovesi at address: dovesi@ch.unito.it Best wishes, Miguel Angel -- -------------------------------------------------------------- Miguel Angel San Miguel Barrera PhD Student Departamento de Quimica-Fisica Facultad de Quimica Universidad de Sevilla E-41012 Sevilla - SPAIN - Phone: 0034-5-455 71 77 FAX : 0034-5-455 71 74 e-mail: smiguel@obelix.cica.es ............................................................................ ..... Dear Darren & list members > I am looking for any information (source, cost, books etc.) on the codes > CRYSTAL or CRYSTAL 92 and EMBED devised by Pisani, Dovesi and coworkers. > There doesn't appear to anything on these programs on the www unless of > course I've been looking in the wrong place. There is information about CRYSTAL on the Daresbury Lab WWW pages. http://www.dl.ac.uk/TCSC/Staff/Harrison_N_M/crystal/crystal.html Keith Refson ............................................................................... Ernie - many tx for the message. Glad to hear that things are going well. Will keep you in mind if consultancy opportuities come up, all best wishes, john >Hi John, > >I haven't talked with you for a bit. I'm an independant consultant on >computational chemistry applications these days. (I'm not swamped with >business, but I'm getting enough. If you run into someone who has a >compuatioanl chemistry project they would like run for them, rather than doing >it themselves, please pass on my name, email address, and number.) > >Anyway, I saw this on the Chemistry List. I know you have Sauers' Embedded >Cluster, but I don't remember whether you had CRYSTAL, or if it was only >used in >one of the state-or-the-art seminars at the Catalysis meetings. If you are the >source of CRYSTAL now, you may want to reply to this email. Thanks. > >----- Forwarded message follows ----- > > >Hi fellow CCLers, > >I am looking for any information (source, cost, books etc.) on the codes >CRYSTAL or CRYSTAL 92 and EMBED devised by Pisani, Dovesi and coworkers. >There doesn't appear to anything on these programs on the www unless of >course I've been looking in the wrong place. Any information on this topic >would certainly be appreciated. > >Thanks in advance, > >Darren > > >Darren Simpson >University of South Australia >The Levels, SA 5095 >Australia > > > >----- End of Forwarded message ----- > >EC >--- >Ernest Chamot >Consultant in Computational Chemistry Applications >Chamot Laboratories, Inc. >530 E. Hillside Rd. >Naperville, Illinois 60540 >(708) 637-1559 (Voice & Fax) >echamot@xnet.com ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + John M. Newsam, VP and General Manager, Materials Science + + Biosym/MSI, 9685 Scranton Rd, San Diego CA 92121-3752 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +------------------------------------------------------------------+ | IAN WARK RESEARCH INSTITUTE | | University of South Australia Phone: - 61-8-302-3710 | | The Levels, SA 5095 Fax: - 61-8-302-3683 | | Australia | | | | Email: Darren.Simpson@levels.unisa.edu.au | | | | Darren Simpson | | South Australian Surface Technology Centre | +------------------------------------------------------------------+