From chtdjs@lv.levels.unisa.edu.au Mon Dec 18 02:33:59 1995 Received: from bROLga.Levels.UniSA.Edu.Au for chtdjs@lv.levels.unisa.edu.au by www.ccl.net (8.6.10/950822.1) id CAA16322; Mon, 18 Dec 1995 02:22:33 -0500 Received: from IW19-12079.Levels.UniSA.Edu.Au ("port 1624"@IW19-12079.Levels.UniSA.Edu.Au) by Levels.UniSA.Edu.Au (PMDF V5.0-4 #9510) id <01HYYMI5RHAK9AMPM6@Levels.UniSA.Edu.Au> for chemistry@www.ccl.net; Mon, 18 Dec 1995 17:52:22 +0930 Date: Mon, 18 Dec 1995 17:52:22 +0930 Date-warning: Date header was inserted by Levels.UniSA.Edu.Au From: chtdjs@lv.levels.unisa.edu.au (Darren Simpson) Subject: CM5 and SINDO1 summary X-Sender: chtdjs@lv.levels.unisa.edu.au To: chemistry@www.ccl.net Message-id: <01HYYMI5T3669AMPM6@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 CCL'ers, Following is the summary of responses to my question about SINDO1 and CM5 software. Special thanks to the following people for their helpful suggestions. It's reassuring to know help is only a key stroke away. Thanks, Darren ............................................................................ ...... From: Jian Li The Scripps Research Institute La Jolla, CA 92037 >SINDO1 was developed by Prof. Jug's group at Hannover, Germany. >For more information, please contact jug@mbox.theochem.uni-hannover >.de or browse the web page http://ws2.theochem.uni-hannover.de/theochem >.html. There are another several semi-empirical methods which can >handle 1st row transition elements, like ZINDO by Prof. Zerner, >and probably PM(tm) from Wavefunction Inc.. By the way, what is >your purpose to use SINDO1? As one of the co-authers of SINDO1-TM, >hopefully I can give some hints. ...................... From: ******************************************************************************** * Henryette Roth * * * Computer Chemie Centrum * All opinions expressed by this user ** Inst. f. Org. Chemie I * are well-reasoned and insightful. ** Universitaet Erlangen * Needless to say, they are not those ** Naegelsbachstr. 25 * of his advisor or university. * * 91052 Erlangen * * ******************************************************************************** * roth@organik.uni-erlangen.de **************************************************************************** ***** >if you are interested in SINDO1 calculations get in touch with Thomas Bredow. >He is a collaborator of Karl Jug who developed SINDO1. His email address is >bredow@mbox.theochem.uni-hannover.de. >SINDO1 is written in Fortran77 and normally you will succeed in compiling it >on every platform you want - at least we did. ...................... From: Steven Trohalaki trohals@Picard.ml.wpafb.af.mil >regarding your recent ccl inquiry, i've run the program GAMESS on a CM5 >and it does do semiempirical MO calculations such as AM1. ..................... From hebant@ext.jussieu.fr Mon Dec 18 03:34:11 1995 Received: from shiva.jussieu.fr for hebant@ext.jussieu.fr by www.ccl.net (8.6.10/950822.1) id DAA17128; Mon, 18 Dec 1995 03:31:33 -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 JAA02510 for ; Mon, 18 Dec 1995 09:31:22 +0100 Received: from [134.157.11.16] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Mon, 18 Dec 1995 09:31:19 +0100 X-Sender: hebant@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 18 Dec 1995 09:33:07 +0100 To: CHEMISTRY@www.ccl.net From: hebant@ext.jussieu.fr (Pascal HEBANT) Subject: MSWord ->LaTeX (summary) Some days ago, I poted a question : > Does anyone know if there is a MSWord to LaTeX converter available by ftp? I received many answers and I thank all of you. Here are the most common answer : Save the text as RTF file format. Use a converter such as rtf2Tex or rtf2latex. Both of them can be downloaded via anonymous ftp. e.g. : astro.princeton.edu (128.112.128.131) in ./pub/rtf2TeX.tar.Z ftp.loria.fr in /pub/unix/tex/ctan/support/tex2rtf/rtfutils/rtf2LaTeX and many others all over the net... ***************************************************************************** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html ***************************************************************************** From acp37@rs1.rrz.Uni-Koeln.DE Mon Dec 18 06:34:03 1995 Received: from rs1.rrz.Uni-Koeln.DE for acp37@rs1.rrz.Uni-Koeln.DE by www.ccl.net (8.6.10/950822.1) id GAA18158; Mon, 18 Dec 1995 06:17:33 -0500 Received: by rs1.rrz.Uni-Koeln.DE id AA53948 (5.67b/IDA-1.5 for CCL ); Mon, 18 Dec 1995 12:17:08 +0100 Date: Mon, 18 Dec 1995 12:17:08 +0100 (MET) From: "T. Koch" To: CCL Subject: Energy scheme from Gaussian output Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, did anyone write a program which can read the orbital energies from a Gaussian output and convert it in a graphical orbital energy scheme? Any responses would be appreciated Thorsten /-----------------------------------------------------------------\ | Thorsten Koch | | Institut fuer Physikalische Chemie II der Universitaet zu Koeln | | Luxemburger Str. 116, 50939 Koeln, Germany | | acp37@rrz.uni-koeln.de | | Tel. +49 [0]221 470 4816 | \-----------------------------------------------------------------/ From qtmtulio@cc.fc.ul.pt Mon Dec 18 08:34:04 1995 Received: from skull.cc.fc.ul.pt for qtmtulio@cc.fc.ul.pt by www.ccl.net (8.6.10/950822.1) id IAA19591; Mon, 18 Dec 1995 08:20:37 -0500 From: Mario Tulio Rosado To: chemistry@www.ccl.net Subject: gaussian and winn95 X-Mailer: ScoMail 1.0 Date: Mon, 18 Dec 1995 14:20:16 +0100 (LISBOA) Message-ID: <9512181420.aa22632@skull.cc.fc.ul.pt> Dear CCL I have been working with Gaussian 92 for Windows / DFT under Windows 3.1 We now upgraded our system to Windows 95. Gaussian fails to run jobs (aborting allways at link 101 (L101.EXE) ) and returns an error message refering to OS error code 15. My question is: Is thhere a way to overcome this, or it is impossible to run Gaussian under windows95? Help would be apreciated. Thanks in advance. Answers will be summarized. Mario Tulio Rosado Dept of Chemistry of the Faculty of Science of the University of Lisbon PORTUGAL From owner-chemistry@ccl.net Mon Dec 18 09:49:04 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id JAA20714; Mon, 18 Dec 1995 09:41:44 -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 JAA28112; Mon, 18 Dec 1995 09:41:31 -0500 (EST) Received: from rchs1.chemie.uni-regensburg.de by comsun.rz.uni-regensburg.de with SMTP id AA17300 (5.65c/IDA-1.4.4 for ); Mon, 18 Dec 1995 15:36:23 +0100 Received: by rchs1.chemie.uni-regensburg.de (4.1/URRZ-sub (1.5)) id AA07556; Mon, 18 Dec 95 15:38:30 +0100 Date: Mon, 18 Dec 95 15:38:30 +0100 From: Herbert Homeier t4720 Message-Id: <9512181438.AA07556@rchs1.chemie.uni-regensburg.de> To: CHEMISTRY@ccl.net Subject: Conference Listing / Re: CCL:summer schools in Europe? Cc: CTARG@Levels.Unisa.Edu.Au Reply-To: na.hhomeier@na-net.ornl.gov > CCL:summer schools in Europe? > (CTARG@Levels.UniSA.Edu.Au) Mon, 18 Dec 1995 10:20:18 +0930 > > Hi, > > Does anybody know of any summer schools in quantum chemistry/ > molecular modelling that are taking place in the coming summer in > Europe? I know there was one last year in Italy. Is this an annual > event? > > Thanks Andrea > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: owner-chemistry@ccl.net > -- Original Sender From: Address: CTARG@Levels.UniSA.Edu.Au > 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 Hi, you might find what you want at the Conference Listing at http://www.chemie.uni-regensburg.de/%7Ec5008/KONFERENZEN/ that currently contains about 100 entries. I try to update the listing each month by deleting old stuff. If you know of conferences that are interesting for computational chemists and should be included in the list, I would appreciate an E-mail on them, preferably with the format To: na.hhomeier@na-net.ornl.gov Subject: yyyy, mm: (xx) Topic yyyy : year (e.g., 1996 for conferences in 1996) mm : month (e.g., 07 for conferences in July) xx : country code (e.g., us for conferences in the U.S.A., de for conferences in Germany, etc.) Topic: Subject of the conference (e.g., NOT: 47th INMR or whatever, BUT: Nuclear Magnetic Resonance) and a free format of the body of the message. A short pointer to a URL describing a place where the actual information on the conference can be found is preferred. Most URL information in the body of the email is transformed automatically (i.e., already without the html-tags) to a hyperlink in the Conference Listing since the latter is based on hypermail. Remark: I know of the conference listings at ccl.net, hackberry.niu.edu, shef.ac.uk/~chem/chemdex, and uni-erlangen.de. The fact that so many places try to duplicate each others efforts in this fields seems to indicate that some joint effort for a distributed up-to-date data base would be helpful. A first step into this direction could be a mailing list dedicated to chemistry conferences. For the time being I suggest that Conference announcements should at least be sent to CCL and molecular-dynamics mailing lists. Any volunteers for doing the coordination? 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 hinsenk@ERE.UMontreal.CA Mon Dec 18 10:19:05 1995 Received: from harfang.CC.UMontreal.CA for hinsenk@ERE.UMontreal.CA by www.ccl.net (8.6.10/950822.1) id KAA21441; Mon, 18 Dec 1995 10:15:28 -0500 Received: from eole.ERE.UMontreal.CA (eole.ERE.UMontreal.CA [132.204.10.20]) by harfang.CC.UMontreal.CA with ESMTP id KAA29907 (8.6.11/IDA-1.6 for ); Mon, 18 Dec 1995 10:14:43 -0500 Received: from cyclone.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id KAA01032; Mon, 18 Dec 1995 10:14:42 -0500 Received: by cyclone.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id KAA20532; Mon, 18 Dec 1995 10:14:41 -0500 Date: Mon, 18 Dec 1995 10:14:41 -0500 From: hinsenk@ERE.UMontreal.CA (Hinsen Konrad) Message-Id: <199512181514.KAA20532@cyclone.ERE.UMontreal.CA> To: chemistry@www.ccl.net Subject: Wanted: PDB viewer for B&W screens Dear netters, does anyone know of a free PDB viewing program that works with a monochrome display? I have Rasmol, but it requries a color screen. ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsenk@ere.umontreal.ca Departement de chimie | Tel.: +1-514-343-6111 ext. 3953 Universite de Montreal | Fax: +1-514-343-7586 C.P. 6128, succ. Centre-Ville | Deutsch/Esperanto/English/Nederlands/ Montreal (QC) H3C 3J7 | Francais (phase experimentale) ------------------------------------------------------------------------------- From jin@gibbs.oit.unc.edu Mon Dec 18 10:49:05 1995 Received: from gibbs.oit.unc.edu for jin@gibbs.oit.unc.edu by www.ccl.net (8.6.10/950822.1) id KAA21979; Mon, 18 Dec 1995 10:46:22 -0500 Received: from localhost by gibbs.oit.unc.edu (8.6.4.3/10.1) id KAA24389; Mon, 18 Dec 1995 10:46:22 -0500 Date: Mon, 18 Dec 1995 10:46:21 -0500 From: Sung Jin Cho To: chemistry Subject: pls Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, Does anyone know of a free pls (partial least square) program? Thanks in advance. Jin. ******************************************************************** * Sung Jin Cho * * CB# 7360, Beard Hall * * The University of North Carolina at Chapel Hill * * Chapel Hill, NC 27599-7360 * * * * phone : 919-966-3459 (day) * * 919-967-6519 (night) * * e-mail: jin@gibbs.oit.unc.edu * ******************************************************************** From jsb2@camsci.com Mon Dec 18 12:19:11 1995 Received: from camsci.com for jsb2@camsci.com by www.ccl.net (8.6.10/950822.1) id MAA23458; Mon, 18 Dec 1995 12:18:33 -0500 From: Date: Mon, 18 Dec 95 12:18:25 EST Received: by camsci.com (4.1/3.1.090690-Cambridge Scientific Computing) id AA20205; Mon, 18 Dec 95 12:18:25 EST Message-Id: <9512181718.AA20205@camsci.com> To: chemistry@www.ccl.net, hinsenk@ERE.UMontreal.CA Subject: Re: CCL:Wanted: PDB viewer for B&W screens >does anyone know of a free PDB viewing program that works with a >monochrome display? I have Rasmol, but it requries a color screen. Chem3D should do the trick. If you are only interested in viewing molecules (not creating or modifying them), you can download the freely-distributable CS Chem3D Net from http://www.camsoft.com CS Chem3D Pro has many additional features, but is not free. Info for this is also available at http://www.camsoft.com Jonathan Brecher CambridgeSoft Corporation jsb@camsoft.com From owner-chemistry@ccl.net Mon Dec 18 13:34:08 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA24400; Mon, 18 Dec 1995 13:25:42 -0500 Received: from goliat.eik.bme.hu for zdeak@goliat.eik.bme.hu by bedrock.ccl.net (8.7.1/950822.1) id NAA00884; Mon, 18 Dec 1995 13:25:38 -0500 (EST) Received: (from zdeak@localhost) by goliat.eik.bme.hu (8.7.3/8.7.3) id TAA17404; Mon, 18 Dec 1995 19:25:25 +0100 (MET) From: DEAK Zoltan Message-Id: <199512181825.TAA17404@goliat.eik.bme.hu> Subject: Software predicting pKa, logP, logD, metabolites for WINDOWS and UNIX To: chemistry@ccl.net Date: Mon, 18 Dec 1995 19:25:24 +0100 (MET) Cc: zdeak@eik.bme.hu X-Mailer: ELM [version 2.4 PL24 ME8b] Content-Type: text PALLAS for WINDOWS predicting pKa, logP, logD values and metabolites PALLAS is a collection of powerful tools for making predictions based on the structural formulae of compounds. It has a modular structure allowing to attach each prediction module separately to the system. - pKalc 3.1 predicts the pKa values of organic compounds. - PrologP 5.1 computer program predicts the logP values and - PrologD 2.0 the logD values of the compounds. It is based on the pKa and logP prediction of the neutral form. - MetabolExpert 10.0 an expert advisory system for the prediction of the meta- bolism of exogenous compounds in plants and mammals. UNIX version has an X-Window-based frame program and the modules can handle 47 different file formats as input and output file. You can download the free demo version of PALLAS and the UNIX version from ftp://ftp.ccl.net/pub/chemistry/software/MS-WINDOWS/PALLAS/pallas.zip ftp://ftp.ccl.net/pub/chemistry/software/UNIX/PALLAS/cdrprogs1.0.irix5.2.tar.Z For more information please check URL http://www.ccl.net/ccl/pallas.html or contact: Zoltan Deak, e-mail: zdeak@eik.bme.hu From owner-chemistry@ccl.net Mon Dec 18 22:49:14 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id WAA29787; Mon, 18 Dec 1995 22:42:10 -0500 Received: from euch4e.chem.emory.edu for qiang@euch4e.chem.emory.edu by bedrock.ccl.net (8.7.1/950822.1) id WAA07334; Mon, 18 Dec 1995 22:42:07 -0500 (EST) From: Received: by euch4e.chem.emory.edu (AIX 3.2/UCB 5.64/4.03) id AA29668; Mon, 18 Dec 1995 22:42:08 -0500 Date: Mon, 18 Dec 1995 22:42:08 -0500 (EST) To: CCLink Subject: spin-orbital calculations... Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, CCL members: I want to calculate spin-orbital coupling between several excited states. Does any one know which program could handle this in a reasonable way. I know Gaussian94 and GAMESS can do the job. For G94, it can only handle stateaverage CAS, I think. And I don't really like it 'cause symmetry is not implemented at all. (No offense:-) For GAMESS, I'm not sure yet, but it seems to me that it can only handle single-ref CI. What I need is a program can do S.O. on MRD-CI level, (or other good method for excited state, say, EOM-CC?) any help or suggestion will be apprecaited. Thanks, I'll summerize later. Have a nice day, to all of u. ______________________________________________________________ Qiang Cui Dept. of Chem. Emory Univ. 508 Webster Dr. Apt.#2 Atlanta, GA 30322. Decatur, GA 30033. (404)-727-2381 (404)-636-6149 http://tswww.cc.emory.edu/~qcui ______________________________________________________________