From tamasgunda@tigris.klte.hu Wed Oct 4 03:52:23 1995 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.6.10/950822.1) id DAA27779; Wed, 4 Oct 1995 03:46:28 -0400 Message-Id: <199510040746.DAA27779@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Wed, 04 Oct 1995 08:46:41 EDT Sender: X-MX-Warning: Warning -- Invalid "From" header. From: "tamasgunda@tigris.klte.hu" To: chemistry@www.ccl.net Date: Wed, 4 Oct 1995 08:46:50 +1 MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: Assigning Bond Orders/Types Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Dear Pat, > I guess I wasn't clear in my request for bond order algorithms. I am > not interested fractional bond orders or natural bond orders. I would > like to be able to simply assign single, double and triple bonds in a > molecule. > Mol2Mol is a Windows based interactive conversion program with several useful utilities This program reads and writes many of the widely used file formats in chemistry. If connectivity or bond types are missing, it can assign 1/2/3/amide/aromatic bond types, according to the taste and type of the target molfile. It is capable of assigning bonds in the case of conjugated heteroatoms or "unusual" atoms (carbonium, oxonium, anions etc). The input molecule, of course, must possess the correct 3D geometry. It is available from Cherwell Scientific Publ .Ltd The Magdalen Centre, Oxford Science Park, Oxford, OX4 4GA Tel: +44 (0)1865 784800 Fax: +44 (0)1865 784801 e-mail: adam@cherwell.com Best wishes 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 owner-chemistry@ccl.net Wed Oct 4 11:22:29 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA04470; Wed, 4 Oct 1995 11:08:54 -0400 Received: from uscmail.usc.es for qftramos@usc.es by bedrock.ccl.net (8.6.10/950822.1) id LAA12538; Wed, 4 Oct 1995 11:08:36 -0400 Received: by uscmail.usc.es (5.67b/1.34) id AA13929; Wed, 4 Oct 1995 16:08:12 +0100 Date: Wed, 4 Oct 1995 16:08:12 +0100 (MET) From: Antonio Fernandez Ramos To: chemistry@ccl.net Subject: NBO manual Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I have tried to get the NBO manual from: gopher://www.ccl.net:73/00/software/SOURCES/FORTRAN/nbo/junk/nbo1.txt but the text includes strange characters. How can I resolve this problem?? Antonio Fernandez Ramos qftramos@usc.es From hebant@ext.jussieu.fr Wed Oct 4 12:22:29 1995 Received: from shiva.jussieu.fr for hebant@ext.jussieu.fr by www.ccl.net (8.6.10/950822.1) id MAA06097; Wed, 4 Oct 1995 12:08:02 -0400 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 QAA07543 for ; Wed, 4 Oct 1995 16:29:34 +0100 Received: from [134.157.11.16] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Wed, 4 Oct 1995 16:29:22 +0100 X-Sender: hebant@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 4 Oct 1995 16:33:25 +0100 To: CHEMISTRY@www.ccl.net From: hebant@ext.jussieu.fr (Pascal HEBANT) Subject: Fukui's function Hi netters, I would like some help about calculating the Fukui's function. Is it easy to calculate it from DFT program results (e.g. DMol or DGauss) or do I need to perform completly new calculations with another software? ***************************************************************************** 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 e-mail : hebant@ext.jussieu.fr Visitez notre serveur WWW : http://alcyone.enscp.jussieu.fr/ ***************************************************************************** From owner-chemistry@ccl.net Wed Oct 4 12:37:30 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA06539; Wed, 4 Oct 1995 12:29:23 -0400 Received: from emout05.mail.aol.com for JDPedowitz@aol.com by bedrock.ccl.net (8.6.10/950822.1) id MAA13382; Wed, 4 Oct 1995 12:29:15 -0400 From: Received: by emout05.mail.aol.com (8.6.12/8.6.12) id MAA28234; Wed, 4 Oct 1995 12:25:37 -0400 Date: Wed, 4 Oct 1995 12:25:37 -0400 Message-ID: <951004122535_36217314@emout05.mail.aol.com> To: JDPedowitz@aol.com, Herbert.Homeier@chemie.uni-regensburg.de, 5GK9SUNJ@vmsa.csd.mu.edu, jkl@ccl.net, thys@uia.ua.ac.be, nielsl@sci.kun.nl, noy@tci002.uibk.ac.at, noy@atc.atccu.chula.ac.th/noyhome/, ostertag@alf.biochem.mpg.de, webmastr@organik.uni-erlangen.de, rs0thp@rohmhaas.com, webmastr@ccc.uni-erlangen.de, THPierce@rohmhaas.com, rosas@irisdav.chem.vt.edu, nauss@ucmod2.che.uc.edu, lsteffen@fair1.fairfield.edu, ezequiel@wucmd.wustl.edu, Jeffrey.Gosper@brunel.ac.uk, bear@ellington.pharm.arizona.e, D.Winkler@chem.csiro.au, zhy@pchsgi25.ipc.pku.edu.cn, pateta@vents.uji.es, pateta@migjorn.uji.es, wtwinter@mailbox.syr.edu, arthur@pchindigo2.ipc.pku.edu.cn, szilagyi@indy.mars.vein.hu, szilagyi@miat0.vein.hu, chemistry@ccl.net, mailserv@ccl.net Subject: Re: CD-Rom Chemistry Set In a message dated 95-10-04 12:13:36 EDT, JDPedowitz writes: << Subj: CD-Rom Chemistry Set Date: 95-10-04 12:13:36 EDT From: JDPedowitz To: Herbert.Homeier@chemie.uni-regensburg.de To: 5GK9SUNJ@vmsa.csd.mu.edu, jkl@ccl.net To: thys@uia.ua.ac.be, nielsl@sci.kun.nl To: noy@tci002.uibk.ac.at To: noy@atc.atccu.chula.ac.th/noyhome/ To: ostertag@alf.biochem.mpg.de To: webmastr@organik.uni-erlangen.de To: rs0thp@rohmhaas.com, webmastr@ccc.uni-erlangen.de To: THPierce@rohmhaas.com, rosas@irisdav.chem.vt.edu To: nauss@ucmod2.che.uc.edu To: lsteffen@fair1.fairfield.edu To: ezequiel@wucmd.wustl.edu To: Jeffrey.Gosper@brunel.ac.uk To: bear@ellington.pharm.arizona.edu To: D.Winkler@chem.csiro.au To: zhy@pchsgi25.ipc.pku.edu.cn, pateta@vents.uji.es To: pateta@migjorn.uji.es, wtwinter@mailbox.syr.edu To: arthur@pchindigo2.ipc.pku.edu.cn To: szilagyi@indy.mars.vein.hu To: szilagyi@miat0.vein.hu, chemistry@ccl.net To: mailserv@ccl.net File: CHEMISTR.WPD (4129 bytes) DL Time (28800 bps): < 1 minute Dear Sirs: My name is Linda Peters and I work for Landmark Media, Inc. We are an educational video and software company that provides materials for the K-12 and college levels. Currently we have a CD-ROM interactive Chemistry program that can be used by students and teachers at all levels. See attachment. I am writing to you to ask for some help. One, where can I list this progam so that teachers and educators, specifically, science and chemistry supervisors can have easy access to it? Two, does anyone have a list, or know of a list of local, state, and national science and chemistry supervisors? Three, are any of you interested in this program? Any help would be appreciated, and I look forward to working with you. Sincerely, Linda Peters Landmark Media, Inc. Phone 1-800-363-3163 E-Mail JDPedowitz@aol.com >> From owner-chemistry@ccl.net Wed Oct 4 12:37:43 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA06302; Wed, 4 Oct 1995 12:20:26 -0400 Received: from mail04.mail.aol.com for JDPedowitz@aol.com by bedrock.ccl.net (8.6.10/950822.1) id MAA13308; Wed, 4 Oct 1995 12:20:23 -0400 From: Received: by mail04.mail.aol.com (8.6.12/8.6.12) id MAA27397; Wed, 4 Oct 1995 12:15:22 -0400 Date: Wed, 4 Oct 1995 12:15:22 -0400 Message-ID: <951004121520_6944208@mail04.mail.aol.com> To: Herbert.Homeier@chemie.uni-regensburg.de, 5GK9SUNJ@vmsa.csd.mu.edu, jkl@ccl.net, thys@uia.ua.ac.be, nielsl@sci.kun.nl, noy@tci002.uibk.ac.at, noy@atc.atccu.chula.ac.th/noyhome/, ostertag@alf.biochem.mpg.de, webmastr@organik.uni-erlangen.de, rs0thp@rohmhaas.com, webmastr@ccc.uni-erlangen.de, THPierce@rohmhaas.com, rosas@irisdav.chem.vt.edu, nauss@ucmod2.che.uc.edu, lsteffen@fair1.fairfield.edu, ezequiel@wucmd.wustl.edu, Jeffrey.Gosper@brunel.ac.uk, bear@ellington.pharm.arizona.edu, D.Winkler@chem.csiro.au, zhy@pchsgi25.ipc.pku.edu.cn, pateta@vents.uji.es, pateta@migjorn.uji.es, wtwinter@mailbox.syr.edu, arthur@pchindigo2.ipc.pku.edu.cn, szilagyi@indy.mars.vein.hu, szilagyi@miat0.vein.hu, chemistry@ccl.net, mailserv@ccl.net Subject: CD-Rom Chemistry Set MIME-Version: 1.0 Content-type: multipart/mixed; boundary="PART.BOUNDARY.0.9586.mail04.mail.aol.com.812823320" --PART.BOUNDARY.0.9586.mail04.mail.aol.com.812823320 Content-ID: <0_9586_812823320@mail04.mail.aol.com.14384> Content-type: text/plain Dear Sirs: My name is Linda Peters and I work for Landmark Media, Inc. We are an educational video and software company that provides materials for the K-12 and college levels. Currently we have a CD-ROM interactive Chemistry program that can be used by students and teachers at all levels. See attachment. I am writing to you to ask for some help. One, where can I list this progam so that teachers and educators, specifically, science and chemistry supervisors can have easy access to it? Two, does anyone have a list, or know of a list of local, state, and national science and chemistry supervisors? Three, are any of you interested in this program? Any help would be appreciated, and I look forward to working with you. Sincerely, Linda Peters Landmark Media, Inc. 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But are there scaling factors for frequencies from different DFT methods, especially BECKE3LYP? -D.L. lim@rani.chem.yale.edu From owner-chemistry@ccl.net Wed Oct 4 14:52:31 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id OAA09604; Wed, 4 Oct 1995 14:44:13 -0400 Received: from ce.ifisicam.unam.mx.ifisicam.unam.mx for ramon@ce.ifisicam.unam.mx by bedrock.ccl.net (8.6.10/950822.1) id OAA14572; Wed, 4 Oct 1995 14:44:05 -0400 Message-Id: <199510041844.OAA14572@bedrock.ccl.net> Received: by ce.ifisicam.unam.mx (1.38.193.3/16.2) id AA29793; Wed, 4 Oct 95 12:42:48 -0500 From: Ramon Garduno Subject: Where can I get MULTI? To: chemistry@ccl.net (POST MSG's) Date: Wed, 4 Oct 95 12:42:47 CDT Mailer: Elm [revision: 70.85] Dear Netters: Sorry to take your time, so, a quit note. Does anybosy knows where I can get the lates version of MULTI? This is a molecular modeling package. Thanks in advance to those who will respond. Cheers. -- ____________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics INSTITUTO DE FISICA | EMAIL: ramon@ce.ifisicam.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | rgard@redvax1.dgsca.unam.mx Laboratorio de Cuernavaca | VOICE: (73)175388 Apdo. Postal 139-B | (73)111611 62191 Cuernavaca, Morelos | FAX: (73)111603 MEXICO | (73)173077 ___________________________________ EOF _____________________________________ From owner-chemistry@ccl.net Wed Oct 4 15:52:32 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id PAA11253; Wed, 4 Oct 1995 15:45:11 -0400 Received: from ns-mx.uiowa.edu for tvolm@blue.weeg.uiowa.edu by bedrock.ccl.net (8.6.10/950822.1) id PAA15153; Wed, 4 Oct 1995 15:45:08 -0400 Received: from blue.weeg.uiowa.edu by ns-mx.uiowa.edu (8.6.10/19950309.1) on Wed, 4 Oct 1995 14:41:27 -0500 id OAA27265 with ESMTP Received: from black.weeg.uiowa.edu by blue.weeg.uiowa.edu (8.6.12/940408) on Wed, 4 Oct 1995 14:41:25 -0500 id OAA125565 with ESMTP Received: by black.weeg.uiowa.edu (8.6.12/client-1.3) id OAA175198; Wed, 4 Oct 1995 14:36:59 -0500 Date: Wed, 4 Oct 1995 14:36:59 -0500 (CDT) From: volm timothy gerard X-Sender: tvolm@black.weeg.uiowa.edu To: Bonvoisin Jacques cc: CCL Computational Chemistry Subject: Kerogen In-Reply-To: <9510021733.AA27810@cemes.cemes.fr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Anyone aware of studies on the chemical composition of kerogen? ( a pre-oil substance ) Thanks, Tim Tim Volm University of Iowa From yu@infinity.wavefun.com Wed Oct 4 16:22:33 1995 Received: from volvo.wavefun.com for yu@infinity.wavefun.com by www.ccl.net (8.6.10/950822.1) id QAA12229; Wed, 4 Oct 1995 16:10:10 -0400 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA13874; Wed, 4 Oct 95 13:10:12 -0700 Received: from infinity.wavefun.com(198.147.95.8) by volvo.wavefun.com via smap (V1.3) id sma013870; Wed Oct 4 13:09:55 1995 Received: by infinity.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:CHEMISTRY@www.ccl.net id AA16677; Wed, 4 Oct 95 13:09:50 -0700 From: "yu" Message-Id: <9510041309.ZM16675@infinity.wavefun.com> Date: Wed, 4 Oct 1995 13:09:50 -0700 Reply-To: yu@volvo.wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: HOSE codes? Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Hi netters, A nomenclature, "Hose codes", confused me when I read a paper, CSEARCH: A Computer Program for Identification of Organic Compounds and Fully Automated Assignment of Carbon-13 Nuclear Magnetic Resonance Spectra (H. Kalchhauser et al., J. Chem. Inf. Comput. Sci., 1985, 25, 103). Could someone give me a clue about it? Thank yuo! Jianguo Yu -- +-----------------------+------------------+-------------------------+ |Jianguo Yu, Ph.D. | ______________ | E-Mail: yu@wavefun.com | |Computational Chemist | \ _________ / | Phone: (714)955-2120 | |Wavefunction Inc. | \ \\\\\\\\/ | Fax: (714)955-2118 | |18401 Von Karman | \ \\\\\/ | "The doctrines observe | |Suite 370 | \ \\/ | nature" | |Irvine, CA 92715 | \/ | Lao-tzu (604-531 B.C.)| +-----------------------+------------------+-------------------------+ From adler@msri.org Wed Oct 4 19:07:35 1995 Received: from hill.msri.org for adler@msri.org by www.ccl.net (8.6.10/950822.1) id SAA15511; Wed, 4 Oct 1995 18:59:05 -0400 From: Received: from alex.msri.org by hill.msri.org (8.6.10/MSRI) id PAA12163; Wed, 4 Oct 1995 15:59:02 -0700 Received: by alex.msri.org (8.6.10/MSRI) id SAA10310; Wed, 4 Oct 1995 18:53:30 -0400 Message-Id: <199510042253.SAA10310@alex.msri.org> Subject: revisions of Ostland&Szabo To: chemistry@www.ccl.net Date: Wed, 4 Oct 1995 15:53:30 -0700 (PDT) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Content-Length: 269 A few weeks ago, there was a notice about a planned revision of the book of Ostland and Szabo on quantum chemistry. So it seems appropriate to post suggestions for the revision. Here is my first suggestion: Give the book an index nominum. Allan Adler adler@msri.org From bear@ellington.pharm.arizona.edu Wed Oct 4 20:07:35 1995 Received: from ellington.pharm.arizona.edu for bear@ellington.pharm.arizona.edu by www.ccl.net (8.6.10/950822.1) id UAA16139; Wed, 4 Oct 1995 20:00:31 -0400 Received: by ellington.pharm.arizona.edu (950215.SGI.8.6.10/920502.SGI) for chemistry@www.ccl.net id RAA02119; Wed, 4 Oct 1995 17:00:25 -0700 Date: Wed, 4 Oct 1995 17:00:25 -0700 From: bear@ellington.pharm.arizona.edu (Soaring Bear) Message-Id: <199510050000.RAA02119@ellington.pharm.arizona.edu> To: chemistry@www.ccl.net Subject: Biosym's Apex QSAR program Hello: Despite my posts to CCL & Dibug I have been unable to find a single satisfied user of Biosym's Apex QSAR software. I have received several emails from folks who tried and gave up. Is there anyone out there who is successfully using it? who has published? Please email me at: bear@ellington.pharm.arizona.edu thankyou _____ ____ bear@ellington.pharm.arizona.edu * ___) * _ \ http://ellington.pharm.arizona.edu/~bear : (___ : |_) : Cyber-Chemist: cancer drug design topo-O O-topo \___ \ | _ < Molecular & Nutritional Biochemist 5'. : : .*** ___) : | |_) : Herbs, Nutrition, Natural Dentistry |'*. .*'| | (_____/oaring |____/ear, UA New Pharmacy 404, Tucson 85721 | | *.,* | | | 3'*,DNA helix| *' '***' '**' From owner-chemistry@ccl.net Wed Oct 4 21:22:37 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id VAA17702; Wed, 4 Oct 1995 21:19:01 -0400 Received: from saturn.kent.edu for raeker@saturn.kent.edu by bedrock.ccl.net (8.6.10/950822.1) id VAA17526; Wed, 4 Oct 1995 21:18:59 -0400 Received: by saturn.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA12219; Wed, 4 Oct 1995 21:05:43 -0400 Date: Wed, 4 Oct 1995 21:05:43 -0400 (EDT) From: "Todd J. Raeker" To: CCL Subject: RHF Ground State Atomic Energies and heats of formation Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all, I am in the process of comparing molecular heats of formation derived >from PM3 calculations to ab initio RHF using 6-31G basis. Does anyone have a good reference where I might find tables of RHF atomic total energies and atomic heats of formation. Thanks, Todd. Dr. Todd J. Raeker | Department of Chemistry raeker@saturn.kent.edu | Kent State University Phone (216)-672-2986 | Kent, OH 44242-0001