From chemistry-request@server.ccl.net Fri Aug 13 06:13:51 1999 Received: from mr.tuwien.ac.at (mr.tuwien.ac.at [128.130.2.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA03998 for ; Fri, 13 Aug 1999 06:13:50 -0400 Received: from murmeltier.iac.tuwien.ac.at (c108.dialin.tuwien.ac.at [192.35.243.118]) by mr.tuwien.ac.at (8.9.3/8.9.3) with ESMTP id MAA13086; Fri, 13 Aug 1999 12:10:01 +0200 (MET DST) X-Authentication-Warning: mr.tuwien.ac.at: Host c108.dialin.tuwien.ac.at [192.35.243.118] claimed to be murmeltier.iac.tuwien.ac.at Received: from iac.tuwien.ac.at (localhost [127.0.0.1]) by murmeltier.iac.tuwien.ac.at (8.8.7/8.8.7) with ESMTP id LAA01633; Fri, 13 Aug 1999 11:54:20 +0200 Sender: mjakusch@iac.tuwien.ac.at Message-ID: <37B3EB4C.DB683DE4@iac.tuwien.ac.at> Date: Fri, 13 Aug 1999 11:54:20 +0200 From: Michael Jakusch Organization: Vienna University of Technology, Institute of Analytical Chemistry X-Mailer: Mozilla 4.06 [en] (X11; I; Linux 2.2.1 i686) MIME-Version: 1.0 To: chemistry@ccl.net CC: Elmar Gerwalin Subject: Re: CCL:Good experimental Vibration Spectra ? References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Elmar Gerwalin wrote: > > Hi > I'm looking for a source on good exerimental vibrational spectra to > use them for comparison to my calculations. > Do I have to search for each species separarely or is there a > collection of such data available. > The old IR/Raman collections (only pictures mostly) from the 70s are not > up to date, I think. Try http://www.galactic.com - they are offering quite a good public spectra database. Another possibility would be the SpecInfo Database from VCH - unfortunately quite expensive, AFAIK; HTH Michael -- ------------------------------------------------------- Michael Jakusch Vienna University of Technology Dept. of Analytical Chemistry Getreidemarkt 9/151 A-1060 Vienna Austria Tel.: +43 1 58801-15163 FAX: +43 1 58801-15199 email: mjakusch@iac.tuwien.ac.at ------------------------------------------------------- From chemistry-request@server.ccl.net Fri Aug 13 08:27:51 1999 Received: from rtec01.acadia-pharm.com ([194.255.124.226]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA05327 for ; Fri, 13 Aug 1999 08:27:50 -0400 Received: from thc.acadia-pharm.com (THC [194.192.178.248]) by rtec01.acadia-pharm.com with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2232.9) id QK1B5C64; Fri, 13 Aug 1999 14:24:58 +0200 Date: Fri, 13 Aug 1999 14:23:05 +0200 (CEST) From: Jan Pedersen To: chemistry@ccl.net Subject: Huckels rule and the identification of aromatic systems Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Greetings CCLers, We are at the moment working on a project where we need to be able to identify the largest aromatic system in a given 2D structure. I was wandering if anybody should be willing to share their solution and implementation of Huckels rule for aromaticity. Is there a smart way of identifying these systems ? I will post a digest of the answers later. Regards -- Jan ----------------------------------------------------------- Dr. Jan T. Pedersen Head, Computational Chemistry and Chemical Informatics Acadia Pharmaceuticals Fabriksparken 58 2600 Glostrup, DENMARK email : jan@Acadia-Pharm.com phone : +45 43 29 30 05 FAX : +45 43 29 30 30 Lore : http://www.acadia-pharm.com ----------------------------------------------------------- From chemistry-request@server.ccl.net Fri Aug 13 09:30:35 1999 Received: from mail-c.bcc.ac.uk (mail-c.bcc.ac.uk [144.82.100.23]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA05617 for ; Fri, 13 Aug 1999 09:30:30 -0400 Received: from socrates-a.ucl.ac.uk by mail-c.bcc.ac.uk with SMTP (PP); Fri, 13 Aug 1999 14:26:40 +0100 From: uccatvm Message-Id: <24284.199908131326@socrates-a.ucl.ac.uk> Subject: Re: BSSE should not affect gradient To: chemistry@server.ccl.net (CCL) Date: Fri, 13 Aug 1999 14:26:37 +0100 (BST) Cc: T.vanMourik@ucl.ac.uk (Tanja van Mourik) In-Reply-To: <199908121606.SAA28901@theo3.theochem.tu-muenchen.de> from "kcharoen@theochem.tu-muenchen.de" at Aug 12, 99 06:06:14 pm X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Teerakiat, > Question is ..... does BSSE affect gradient ? Is there > any theory or paper doing on this issue ? I need only > the answer but some clever man could take this to make > a publication. I don't agree with your assumption that the gradient is not affected by BSSE. The uncorrected and corrected potential energy surface have a different shape, and hence, the gradients will differ. If the gradient would be BSSE-free, one could optimize the geometry of a molecular system AB by minimizing the uncorrected energy Eab, and it well-known that this may lead to wrong geometries (generally, too short equilibrium distances Rab). As a further indication, if the gradients of the corrected and uncorrected surfaces would be the same, then the second derivatives, and therefore the frequencies, would also be the same, and it has been demonstrated that frequencies are also affected by BSSE. There are many publications addressing this issue. To name a few: - F.B. van Duijneveldt, J.G.C.M. van Duijneveldt-van de Rijdt, and J.H. van Lenthe, Chem. Rev. 94, 1873, 1994 (on counterpoise theory) - S. Simon, M. Duran, J.J. Dannenberg, J. Chem. Phys. 105, 1996 (on geometry optimizations on BSSE-corrected potential energy surfaces). - T. van Mourik, A.K. Wilson, K.A. Peterson, D.E. Woon, T.H. Dunning, Jr., Adv. Quant. Chem. 31, 105, 1999 (showing BSSE effects on interaction energies, distances, and frequencies). HTH. Best regards, Tanja -- ==================================================================== Tanja van Mourik phone University College London work: +44 (0)171-504-4665 Christopher Ingold Laboratories home: +44 (0)1895-259-312 20 Gordon Street e-mail London WC1H 0AJ work: T.vanMourik@ucl.ac.uk United Kingdom home: tanja@netcomuk.co.uk ==================================================================== From chemistry-request@server.ccl.net Fri Aug 13 16:12:01 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA07400 for ; Fri, 13 Aug 1999 16:12:01 -0400 Received: from rrzs2.rz.uni-regensburg.de (rrzs2.rz.uni-regensburg.de [132.199.1.2]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id QAA24987 for ; Fri, 13 Aug 1999 16:08:12 -0400 (EDT) Received: from rchs4.chemie.uni-regensburg.de (rchs4.chemie.uni-regensburg.de [132.199.48.4]) by rrzs2.rz.uni-regensburg.de (8.8.8/8.8.8) with SMTP id WAA19656; Fri, 13 Aug 1999 22:07:44 +0200 (MET DST) Date: Fri, 13 Aug 1999 22:11:44 +0200 From: Herbert Homeier t4720 Message-Id: <9908132011.AA06644@rchs4.chemie.uni-regensburg.de> To: CHEMISTRY@ccl.net Subject: 1999, 11: (*Internet*) Electronic Computational Chemistry Conference (ECCC6) X-Sun-Charset: US-ASCII We wish to announce the upcoming Sixth Electronic Computational Chemistry Conference (ECCC6). This annual conference covers any and all areas of computational chemistry, making use of the Internet as the medium for conducting all phases of the conference. This conference continues our efforts to explore the use of the internet as a means for exchanging chemical information and promoting collaborative efforts across the globe. Especially welcome for ECCC6 are contributions that illustrate the use of the internet for teaching chemistry. As was true for the previous ECCCs, ECCC6 will be held exclusively through the World-Wide Web. The conference homepage is http://www.chemie.uni-regensburg.de/ECCC6/ There will be a new interface to the conference that already now can be tested via the conference homepage. The conference will take place November 1-30, 1999. We invite everyone to participate in this conference. As before, there will be no registration fees - the conference is open to all! Dates of Interest September 26, 1999 - Abstracts of Papers due October 24, 1999 - Final Papers and Posters due November 1, 1999 - Conference Begins November 30, 1999 - Conference Ends For more information and instructions, see the conference homepage: http://www.chemie.uni-regensburg.de/ECCC6/ Please accept my apologies if you receive multiple copies of the announcement - we are trying to attract as wide an audience as possible and therefore are sending this message to a number of lists. Thanks, Herbert Homeier On behalf of the ECCC6 Scientific Organizing Committee From chemistry-request@server.ccl.net Fri Aug 13 16:29:24 1999 Received: from pavo.U.Arizona.EDU (pavo-1.U.Arizona.EDU [128.196.137.195]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA07490 for ; Fri, 13 Aug 1999 16:29:24 -0400 Received: from localhost (smithd@localhost) by pavo.U.Arizona.EDU (8.8.6 (PHNE_17190)/8.8.6) with ESMTP id NAA14565 for ; Fri, 13 Aug 1999 13:25:37 -0700 (MST) Date: Fri, 13 Aug 1999 13:25:37 -0700 (MST) From: Dayle Smith To: chemistry@ccl.net Subject: molecular integrals Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I need 1e and 2e integrals ( , ) in the MO basis to use in our lab's coupled cluster program. I've tried using Gaussian, GAMESS and Dalton for this, with no success. Any suggestions? Dayle From chemistry-request@server.ccl.net Fri Aug 13 22:05:39 1999 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 WAA10160 for ; Fri, 13 Aug 1999 22:05:38 -0400 Received: from biggeek (ab41.dialup.seanet.com [207.12.134.41]) by mx.seanet.com (8.9.3/Seanet-8.7.3) with SMTP id TAA14619; Fri, 13 Aug 1999 19:01:47 -0700 (PDT) Message-ID: <007201bee5f8$d5208180$01808080@biggeek> From: "Mark A. Thompson" To: "Gary Kedziora" , References: <199908111419.JAA27164@mercury.chem.nwu.edu> Subject: Re: CCL:Xeon processors Date: Fri, 13 Aug 1999 19:00:45 -0700 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 If you look at the Intel Website, you will find performance data on the PII Xeon 450 vs the PII 450 for a number of scientific and visualization programs, including DMol. If I recall the performance data there, the Xeon gave about 15% performance improvement for DMol as well as other apps tested. Mark ----- Original Message ----- From: Gary Kedziora To: Sent: Wednesday, August 11, 1999 7:19 AM Subject: CCL:Xeon processors > Has anyone seen a comparison of the performance of a Xeon processor > with a straight Pentium II or III at the same (or nearly the same) > clock speed? I'm interested in performance comparisons using > the usual chemistry applications, good cache-optimized code-- > not implying there is no good cache-optimized chemistry code--or > any other benchmark. > > ____ > Gary Kedziora // Department of Chemistry // Northwestern University > email: kedziora@chem.nwu.edu//ph: (847)467-4857//fax: (847)491-7713 > > > > -= 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 > > > > > >