From uscqfbfr@cesga.es Wed Nov 2 05:23:05 1994 Received: from ds for uscqfbfr@cesga.es by www.ccl.net (8.6.9/930601.1506) id EAA06512; Wed, 2 Nov 1994 04:39:09 -0500 From: Received: by ds (4.1/1.34) id AA04697; Wed, 2 Nov 94 10:37:55 +0100 Date: Wed, 2 Nov 94 10:37:55 +0100 Message-Id: <9411020937.AA04697@ds> To: chemistry@ccl.net Subject: Symposium announcement Content-Length: 2026 &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ESOR V 5th EUROPEAN SYMPOSIUM ON ORGANIC REACTIVITY &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& 16 - 21 July 1995 Santiago de Compostela, Spain. &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ESOR V follows the European Symposia held in Paris (1987), Padova (1989), Goteborg (1991) and Newcastle upon Tyne (1993); and is meant to be a forum for chemists who are active in the field of organic reactivity and physical organic chemistry. The aim of the conference is to cover progress in experimental, computational and theoretical studies of organic reactivity, and will be designed to match the excellence of the previous symposia in the above mentioned series. The programme will include plenary lectures, three parallel sessions with their own keynote lectures, and contributed talks. Posters and oral contributions will form an integral part of the meeting. The following persons have agreed to give Plenary Lectures: Prof. J.-L.M. Abboud (Instituto de Quimica Fisica Rocasolano, Madrid) Prof. C. Bernasconi (University of California, Santa Cruz) Prof. J. Bertran (Universitat Autonoma de Barcelona) Prof. F. Di Furia (Universita degli studi di Padova) Prof. U. Edlund (University of Umea) Prof. W.P. Jencks (Brandeis University) Prof. A.J. Kirby (Cambridge University) Prof. A.J. Kresge (University of Toronto) Prof. A. Pross (Ben-Gurion University of the Negev) Prof. C. Reichardt (Philipps-Universitat Marburg) Prof. J.-M. Saveant (Universite Denis Diderot, Paris 7) Prof. J.W. Verhoeven (Universiteit van Amsterdam) Further information. Those interested in receiving the First Circular please contact: Dr. J. Ramon Leis ESOR V Facultad de Quimica Departamento de Quimica Fisica Universidad de Santiago de Compostela 15706 Santiago de Compostela. Spain. E-mail: qfjrleis@usc.es &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& From shenkin@still3.chem.columbia.edu Wed Nov 2 11:23:37 1994 Received: from still3.chem.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.6.9/930601.1506) id LAA12338; Wed, 2 Nov 1994 11:13:53 -0500 Received: by still3.chem.columbia.edu (931110.SGI/930416.SGI.AUTO) for chemistry@ccl.net id AA18404; Wed, 2 Nov 94 11:12:50 -0500 From: "Peter Shenkin" Message-Id: <9411021112.ZM18401@still3.chem.columbia.edu> Date: Wed, 2 Nov 1994 11:12:28 -0500 In-Reply-To: "Dimitris Agrafiotis" "CCL:Need C/C++ libraries for clustering" (Oct 28, 5:14pm) References: <9410281714.ZM10482@europa.3dp.com> X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: "Dimitris Agrafiotis" , chemistry@ccl.net Subject: Re: CCL:Need C/C++ libraries for clustering Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Oct 28, 5:14pm, Dimitris Agrafiotis wrote: > Subject: CCL:Need C/C++ libraries for clustering > I am looking for public/commercial C/C++ libraries for clustering large > amounts of multidimensional data. It may be that our XCluster program will do what you want, if what you are clustering is 3D conformations. For a description, see the August, 1994 issue of J. Comp. Chem. -P. -- *********** World music: What bluegrass is to a Bulgarian. ********** *Peter S. Shenkin, Box 768 Havemeyer Hall, Chemistry, Columbia Univ.,* * New York, NY 10027; shenkin@columbia.edu; (212) 854-5143 * ************ Alphabetical order makes strange bedfellows. ************ From Jennie.Weston@org.chemie.uni-giessen.de Wed Nov 2 12:23:11 1994 Received: from hamster.hrz.uni-giessen.de for Jennie.Weston@org.chemie.uni-giessen.de by www.ccl.net (8.6.9/930601.1506) id LAA13256; Wed, 2 Nov 1994 11:46:42 -0500 Received: from maier.org.chemie.uni-giessen.de by hamster.hrz.uni-giessen.de; Wed, 2 Nov 94 17:44:32 +0100 Received: by maier.org.chemie.uni-giessen.de (AIX 3.2/UCB 5.64/4.03) id AA22112; Wed, 2 Nov 1994 17:40:12 +0100 From: Jennie.Weston@org.chemie.uni-giessen.de (Jennie Weston) Message-Id: <9411021640.AA22112@maier.org.chemie.uni-giessen.de> Subject: 3-21+G and 3-21+G* in Gaussian To: chemistry@ccl.net Date: Wed, 2 Nov 1994 17:40:11 +0100 (CET) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 458 Hallo Netters, I discovered, somewhat to my surprise, that the basis sets 3-21+G and 3-21+G* give different energies for fully optimized geometries.. (Yes, my molecules ONLY contain atoms through Fluorine).. I thought just adding diffuse functions did not change the 3-21G = 3-21G* relationship. Boy, was I wrong. A hundred kcals wrong! Can anybody point out what I am missing??????? Thanks. J. Weston -------- ge91@maier.org.chemie.uni-giessen.de From jamejias@obelix.cica.es Wed Nov 2 12:24:53 1994 Received: from obelix.cica.es for jamejias@obelix.cica.es by www.ccl.net (8.6.9/930601.1506) id MAA13786; Wed, 2 Nov 1994 12:12:08 -0500 From: Date: Wed, 2 Nov 1994 18:12:37 +0100 Received: from localhost by obelix.cica.es (8.6.4.2/X1.00) id SAA01444; Wed, 2 Nov 1994 18:12:37 +0100 Message-Id: <199411021712.SAA01444@obelix.cica.es> To: CHEMISTRY@ccl.net Subject: DFT codes Dear netters I would like to hear about DFT codes. I woulk like to know about capabilities, advantages and drawbacks of the different programs availables. Are they freely distributed or not? Do they have pseudopotentials or something useful to handle with atoms such as gold or mercury? I am interested in molecular calculations as well as band structure calculations for solids and interfaces Of course, I'll summarize to the net. thanks in advance. J. A. Mejias e-mail: jamejias@obelix.cica.es From KIRALJ@olimp.irb.hr Wed Nov 2 12:27:13 1994 Received: from olimp.irb.hr for KIRALJ@olimp.irb.hr by www.ccl.net (8.6.9/930601.1506) id LAA13266; Wed, 2 Nov 1994 11:48:06 -0500 Received: from olimp.irb.hr by olimp.irb.hr (MX V4.1 VAX) with SMTP; Wed, 02 Nov 1994 17:47:26 MET-DST Date: Wed, 2 Nov 1994 17:47:24 +0200 (IST) From: RUDOLF KIRALJ Subject: hydrogen atom in MOPAC To: CHEMISTRY@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Netters! The most trivial problem in calculating atomic structures is H atom. So the MOPAC 6.00 calculations gave 11.906 eV (MNDO), 11.396 eV (AM1) and 13.073 eV (PM3) for hydrogen atom ionization potential. There is no difference in usign spin restricted or unrestricted hamiltonian. The experimental value is 13.595 eV. The differences between the experiment and calculations (roughly 1.7/2.2/0.5 for MNDO/AM1/PM3) are two or three orders of magnitude greater than experimental error. If in this case one have such difference, what about all other systems? Can somebody give appropriate explanation? Rudolf _________ kiralj@olimp.irb.hr From GKING@arserrc.gov Wed Nov 2 12:28:07 1994 Received: from arserrc.gov for GKING@arserrc.gov by www.ccl.net (8.6.9/930601.1506) id MAA13821; Wed, 2 Nov 1994 12:14:05 -0500 From: Received: from arserrc.gov by arserrc.gov (PMDF V4.2-11 #2923) id <01HJ04VUNXU8004GYW@arserrc.gov>; Wed, 2 Nov 1994 12:13:45 EDT Date: Wed, 02 Nov 1994 12:13:45 -0400 (EDT) Subject: Cr(III) info requested To: chemistry@ccl.net Message-id: <01HJ04VUQ302004GYW@arserrc.gov> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Chemnetters, I am looking for information on Cr(III) complexes, e.g. X-ray crystal structures, ab initio or potential-derived charges, molecular mechanics force field parameters. Compounds with more than one Cr (such as Cr_4(OH)_6(SO_4)_3) are especially interesting. Any pointers to relevant literature will be appreciated. Please send your responses directly to me. Thanks. ==================================================================== Gregory King Internet: gking@arserrc.gov Eastern Reg. Res. Ctr., ARS, USDA Voice: (1) 215 233 6675 600 East Mermaid Lane Fax: (1) 215 233 6559 Philadelphia, PA 19118-2551 ==================================================================== From theochem@ctc.com Wed Nov 2 13:23:17 1994 Received: from server1.ctc.com for theochem@ctc.com by www.ccl.net (8.6.9/930601.1506) id NAA15239; Wed, 2 Nov 1994 13:10:50 -0500 Received: by server1.ctc.com (5.65/DEC-Ultrix/4.3) id AA21414; Wed, 2 Nov 1994 13:10:28 -0500 Received: by pauling.ctc.com (931110.SGI/930416.SGI.AUTO) for @server1.ctc.com:chemistry@ccl.net id AA28089; Wed, 2 Nov 94 13:11:35 -0500 From: theochem@ctc.com (Douglas Smith) Message-Id: <9411021811.AA28089@pauling.ctc.com> Subject: crystal structure needed - Zinc Phosphate To: chemistry@ccl.net (Computational Chemistry List) Date: Wed, 2 Nov 1994 13:11:33 -0500 (EST) X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1038 I need to find the crystal structure coordinates for zinc phosphate and iron zinc phosphate. If someone has them would they please mail them to me? Thanks in advance. Doug -- Douglas A. Smith Theoretical Chemist Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 voice: (814) 269-2545 fax: (814) 269-2798 email: theochem@ctc.com Stadnard Disclamur: All opinions, comments, mistakes, endorsements and odd noises are my own, not my employer's. +---------------------------------+---------------------------------+ | "The juvenile sea squirt wanders through the sea searching for | | a suitable rock or hunk of coral to cling to and make its home | | for life. For this task it has a rudimentary nervous system. | | When it finds its spot and takes root, it doesn't need its | | brain any more so it eats it. It's rather like getting tenure." | | --source unknown | +-------------------------------------------------------------------+ From janrad@tiger.chem.uw.edu.pl Wed Nov 2 22:23:20 1994 Received: from tiger.chem.uw.edu.pl for janrad@tiger.chem.uw.edu.pl by www.ccl.net (8.6.9/930601.1506) id VAA23269; Wed, 2 Nov 1994 21:36:34 -0500 Received: by tiger.chem.uw.edu.pl (AIX 3.2/UCB 5.64/4.03) id AA12678; Thu, 3 Nov 1994 03:36:25 +0100 Date: Thu, 3 Nov 1994 03:36:25 +0100 From: janrad@tiger.chem.uw.edu.pl (Jan Radomski) Message-Id: <9411030236.AA12678@tiger.chem.uw.edu.pl> To: chemistry@ccl.net Subject: spectral databases Cc: janrad@tiger.chem.uw.edu.pl ---- Dear Netters, in two quite recent review articles in Analytical Chemistry (vol. 65, 1045A-1050A; vol. 65, 1087A-1095A) Wendy A. Warr lists several NMR, IR and MS spectral databases. Most if not all of them are meant to be used on small computers, PCs & Macs. This is perhaps a good choice for interactive work close to bench or spectrometer, but for other applications poses rather severe limitation. I'd appreciate very much any comment about hands-on experience or familiarity with the databases listed below. Of special interest are ease of use, availability of internal data formats, ASCII exports, and most of all portability to UNIX. Please e-mail me direct, I'll summarize for the net. Thanks in advance, Jan Radomski NMR spectral databases: source/vendor ## of 13C 1H other nuclei SADTLER (on PC) 34000 - - -"- CSEARCH 60000 - - SpecInfo 99000 830 13700 NIMCR Japan 8000 11000 - Preston Scientific - - 10000 19F 1300 other Bruker 19000 9000 - Tsukuba Univ. Japan polymer spectra on CD-ROM IR and FT-IR: source/vendor ## spectra remarks SADTLER 160000 (mostly FTIR) -"- vapor phase 9200 FTIR Aldrich-Nicolet 17000 FTIR Sigma-Nicolet 10600 FTIR Aldrich vapor phase 5000 FTIR NIST/EPA vp 5250 FTIR SpecInfo 22600 17000 digitized 5600 peak/intensity list NIMCR Japan 46400 FTIR Coblenz S-ciety 10500 4400 digitized IRDC Japan 19000 peak/intensity list only all IR spectra with accompanying structures. MS: source/vendor # spectra # compounds # structures Wiley 139859 118144 91529 NIST/EPA/NIH >70000 65000 65000 +32000 duplicates SpecData 150000 150000 ? 150000 ? NIMCR Japan 16300 16300 ? ? JICST/ MS Society of Japan 6000 6000 ? CAS Reg.# From janrad@tiger.chem.uw.edu.pl Wed Nov 2 22:28:08 1994 Received: from tiger.chem.uw.edu.pl for janrad@tiger.chem.uw.edu.pl by www.ccl.net (8.6.9/930601.1506) id VAA23228; Wed, 2 Nov 1994 21:30:42 -0500 Received: by tiger.chem.uw.edu.pl (AIX 3.2/UCB 5.64/4.03) id AA11864; Thu, 3 Nov 1994 03:30:37 +0100 Date: Thu, 3 Nov 1994 03:30:37 +0100 From: janrad@tiger.chem.uw.edu.pl (Jan Radomski) Message-Id: <9411030230.AA11864@tiger.chem.uw.edu.pl> To: chemistry@ccl.net Subject: spectral databases Cc: janrad@tiger.chem.uw.edu.pl --- Dear Netters, in two quite recent review articles in Analytical Chemistry (vol. 65, 1045A-1050A; vol. 65, 1087A-1095A) Wendy A. Warr lists several NMR, IR and MS spectral databases. Most if not all of them are meant to be used on small computers, PCs & Macs. This is perhaps a good choice for interactive work close to bench or spectrometer, but for other applications poses rather severe limitation. I'd appreciate very much any comment about hands-on experience or familiarity with the databases listed below. Of special interest are ease of use, availability of internal data formats, ASCII exports, and most of all portability to UNIX. Please e-mail me direct, I'll summarize for the net. Thanks in advance, Jan RadomskiCII exports, and most of all portability to UNIX. Please e-mail me direct, I'll summarize for the net. Thanks in advance, Jan Radomski NMR spectral databases: source/vendor ## of 13C 1H other nuclei SADTLER (on PC) 34000 - - -"- CSEARCH 60000 - - SpecInfo 99000 830 13700 NIMCR Japan 8000 11000 - Preston Scientific - - 10000 19F 1300 other Bruker 19000 9000 - Tsukuba Univ. Japan widma polimerow na CD-ROM IR and FT-IR: source/vendor ## spectra remarks SADTLER 160000 (mostly FTIR) -"- vapor phase 9200 FTIR Aldrich-Nicolet 17000 FTIR Sigma-Nicolet 10600 FTIR Aldrich vapor phase 5000 FTIR NIST/EPA vp 5250 FTIR SpecInfo 22600 17000 digitized 5600 peak/intensity list NIMCR Japan 46400 FTIR Coblenz S-ciety 10500 4400 digitalized 4400 digitized all IR spectra with accompanying structures. MS: source/vendor # spectra # compounds # structures Wiley 139859 118144 91529 NIST/EPA/NIH >70000 65000 65000 +32000 duplicates SpecData 150000 150000 ? 150000 ? NIMCR Japan 16300 16300 ? ? JICST/ MS Society of Japan 6000 6000 ? CAS Reg.# From jeremy@med.su.oz.au Wed Nov 2 23:23:22 1994 Received: from blackburn.med.su.oz.au for jeremy@med.su.oz.au by www.ccl.net (8.6.9/930601.1506) id XAA23825; Wed, 2 Nov 1994 23:00:28 -0500 Received: (jeremy@localhost) by blackburn.med.su.oz.au (8.6.8.1/8.6.4) id PAA23809 Thu, 3 Nov 1994 15:00:23 +1100 From: Jeremy R Greenwood Message-Id: <199411030400.PAA23809@blackburn.med.su.oz.au> Subject: AMSOL on IBM To: chemistry@ccl.net Date: Thu, 3 Nov 1994 15:00:22 +1100 (EST) Cc: hughc@blackburn.med.su.oz.au (Hugh Capper) In-Reply-To: <2ea85c892be0002@maroon.tc.umn.edu> from "cramer@maroon.tc.umn.edu" at Oct 21, 94 07:27:52 pm X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 280 Greetings, * Does anyone have a version of AMSOL (pref. V 4.5) compiled to run on an IBM x86, or info about where to find? * Is it even feasible to compile and run AMSOL on a Pentium? (e.g. necessary overheads, prohibitive run-times? etc.) Thanks, Jeremy jeremy@med.su.oz.au