From chemistry-request@server.ccl.net Mon Mar 5 05:03:53 2001 Received: from mail0.iij.ad.jp (mail0.iij.ad.jp [202.232.2.113]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f25A3qw07398 for ; Mon, 5 Mar 2001 05:03:52 -0500 Received: from uucp1.iij.ad.jp (uucp1.iij.ad.jp [202.232.2.201]) by mail0.iij.ad.jp (8.9.3/3.7W-MAIL) with ESMTP id TAA15521 for ; Mon, 5 Mar 2001 19:03:51 +0900 (JST) Received: (from uucp@localhost) by uucp1.iij.ad.jp (8.8.8/3.3W9-UUCP) with UUCP id TAA25585 for chemistry@ccl.net; Mon, 5 Mar 2001 19:03:50 +0900 (JST) Received: from sun02.mol.rd.taisho.co.jp (IDENT:root@sun02 [202.22.77.1]) by taisho.rd.taisho.co.jp (8.9.3/3.7W) with ESMTP id SAA11412 for ; Mon, 5 Mar 2001 18:03:18 +0900 (JST) Received: from o2.mol.rd.taisho.co.jp (o2 [202.22.77.18]) by sun02.mol.rd.taisho.co.jp (8.9.3/3.7W) with SMTP id RAA28673 for <@sun02.mol.rd.taisho.co.jp:chemistry@ccl.net>; Mon, 5 Mar 2001 17:52:07 +0900 Received: (from takasima@localhost) by o2.mol.rd.taisho.co.jp (950413.SGI.8.6.12/950213.SGI.AUTOCF) id SAA27520; Mon, 5 Mar 2001 18:04:08 +0900 Date: Mon, 5 Mar 2001 18:04:08 +0900 Message-Id: <200103050904.SAA27520@o2.mol.rd.taisho.co.jp> From: Hajime Takashima To: chemistry@ccl.net Subject: Gasteiger-Huckel method Dear all, Is anyone aware of any reference for Gasteiger-Huckel method? I know this method is contained in Sybyl software, but I do not have it and I cannot find any reference at Tripos homepage. I would like to know how this method is different from the original Gasteiger-Marsili method. Thank you, =============================================================== Hajime Takashima Molecular Science Group, Research Computer System Division, Taisho Pharmaceutical Co., Ltd. 1-403 Yoshino-cho, Ohmiya-shi, Saitama, 330-8530, JAPAN Tel: +81-48-663-1111 (operator) Fax: +81-48-663-2145 E-mail: takasima@mol.rd.taisho.co.jp =============================================================== From chemistry-request@server.ccl.net Mon Mar 5 04:18:10 2001 Received: from fpv.utc.sk ([158.193.59.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f259I9w06943 for ; Mon, 5 Mar 2001 04:18:09 -0500 Received: from fpv40 ([158.193.59.57]) by fpv.utc.sk (8.9.3/8.8.7) with SMTP id LAA01314 for ; Mon, 5 Mar 2001 11:08:49 +0100 Message-ID: <001f01c0a554$bc22b140$393bc19e@fpv40.utc.sk> From: "Peter Zintnan" To: Subject: Large Dense Matrix Eigenproblems Date: Mon, 5 Mar 2001 10:14:50 +0100 Hello colleagues, We plan to test the convergence of a new method developed for solving large dense matrix problems resulting from the spectral solution of differen- tial equations. We should be very grateful to everyone for sending the clear descriptions or references of articles concerning the numerical solution of real world problems represented by selfadjoint elliptic operators the solution of which requires to solve systems of linear equations or matrix eigenproblems (not more than 10-20 smallest eigenvalues) with DENSE positive definite matrices of the order higher than 100 000. Many thanks in advance. With best regards, Peter Zitnan Department of Applied Mathematics Faculty of Science, University of Zilina Hurbanova 15, 01026 Zilina SLOVAKIA ////////////////////////////////////////////////////// E-mail: zitnan@fpv.utc.sk From chemistry-request@server.ccl.net Mon Mar 5 05:55:31 2001 Received: from ergo.ibaf.cs.cnr.it ([194.119.197.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f25AtUw08009 for ; Mon, 5 Mar 2001 05:55:30 -0500 Received: from unicz.it (ergo.ibaf.cs.cnr.it [194.119.197.4]) by ergo.ibaf.cs.cnr.it (8.11.0/8.11.0/SuSE Linux 8.11.0-0.4) with ESMTP id f25AvCS05339 for ; Mon, 5 Mar 2001 11:57:12 +0100 X-Authentication-Warning: ergo.ibaf.cs.cnr.it: Host ergo.ibaf.cs.cnr.it [194.119.197.4] claimed to be unicz.it Sender: workshop@cs.cnr.it Message-ID: <3AA37108.C6C9140C@unicz.it> Date: Mon, 05 Mar 2001 11:57:12 +0100 From: 1st workshop in Magna Graecia Organization: =?iso-8859-1?Q?Universit=E0?= degli Studi di Catanzaro "Magna Graecia" MIME-Version: 1.0 To: chemistry@ccl.net Subject: EFMC grant for the First Magna =?iso-8859-1?Q?Gr=E6cia?= Medicinal Chemistry Workshop on New Perspectives in Drug Research Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CCL Colleague, The Organising Committee is pleased to inform you that the European Federation of Medicinal Chemistry (EFMC) is granting a limited number of bursaries to young researchers, PhD and post-doctoral students from less favoured countries. Candidates are to present a poster at the "First Magna Gręcia Medicinal Chemistry Workshop on New Perspectives in Drug Research". These bursaries will cover only registration fees. The selection of the recipients will be under the responsibility of the Scientific Committee reviewing the posters. Participants must: 1. submit the poster abstract following the instruction available at the web-site http://www.unicz.it/ricerca/convegni/ 2. e-mail a brief CV with the present affiliation to the Scientific Committee (mailto:workshop@unicz.it) 3. For further information kindly mailto:workshop@unicz.it The Organising Committee "Insieme per la Ricerca" From chemistry-request@server.ccl.net Mon Mar 5 09:36:37 2001 Received: from mail04.europe.csc.com (mail04.europe.csc.com [194.133.99.131]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f25Eaaw11292 for ; Mon, 5 Mar 2001 09:36:36 -0500 Received: by mail04.europe.csc.com (8.8.8+Sun/SMI-SVR4) id OAA23454; Mon, 5 Mar 2001 14:42:32 GMT Received: from av-int.eu.csc.com (192.168.140.24) by CSCgw. ID xai023297; Mon, 5 Mar 01 14:42:18 GMT Received: from ukhx48.avecia.com (unverified) by av-is-sweeper.aveciais (Content Technologies SMTPRS 4.1.5) with ESMTP id for ; Mon, 5 Mar 2001 14:32:53 +0000 Received: by UKHX48 with Internet Mail Service (5.5.2650.21) id ; Mon, 5 Mar 2001 14:33:33 -0000 Message-ID: <67DFB9481700D111900E00805F59F8610304ECE7@UKHX14> From: Tackley Daniel R To: "'chemistry@ccl.net'" Subject: 3D (4D) Graphing Software Date: Mon, 5 Mar 2001 14:33:26 -0000 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="iso-8859-1" Dear CCL'ers Does anyone know of a graphing package that can colour the individual points in a 3D scatter plot by RGB colour values (ie. a 4D graph). Most packages that I have looked at cannot handle the simultaneous display of 16.7 million colours that this requires (eg. Excel can only display 42 different colours simultaneously). Many thanks, Daniel Tackley -- Daniel Tackley Avecia Computational Chemistry Group Email: daniel.tackley@avecia.com Telephone: +44 161 721 2541 From chemistry-request@server.ccl.net Mon Mar 5 11:17:48 2001 Received: from blackadder.cis.McMaster.CA (blackadder.CIS.McMaster.CA [130.113.128.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f25GHmw12324 for ; Mon, 5 Mar 2001 11:17:48 -0500 Received: from mcmaster.ca (joule.Chemistry.McMaster.CA [130.113.108.215]) by blackadder.cis.McMaster.CA with ESMTP id LAA06054 for ; Mon, 5 Mar 2001 11:17:47 -0500 (EST) Sender: jenkins@blackadder.cis.McMaster.CA Message-ID: <3AA3CBBB.4AFB108F@mcmaster.ca> Date: Mon, 05 Mar 2001 12:24:11 -0500 From: Samantha Jenkins Organization: McMaster University X-Mailer: Mozilla 4.76 [en] (X11; U; Linux 2.2.14-5.0 i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Basis sets for solid SiO and GeO X-Priority: 1 (Highest) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit -- Dear CCL users, Can you advise me as to suitable basis sets to use for solid (crystalline) SiO and GeO (NB not SiO2 or GeO2) for comparative analysis with the CRYSTAL98 code. I will summarise replies, Thankyou, ___________________________________________________________________________ Dr. Samantha Jenkins tel. (905) 525-9140 ext. 22502 Chemistry Department fax (905) 522-2509 McMaster University S.Jenkins@physics.org Hamilton, Ontario, CANADA L8S 4M1. sjenkin@mcmaster.ca ___________________________________________________________________________ From chemistry-request@server.ccl.net Mon Mar 5 13:31:10 2001 Received: from sc2a.unige.ch (sc2a.unige.ch [129.194.48.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f25IVAw13270 for ; Mon, 5 Mar 2001 13:31:10 -0500 Received: from [129.194.22.205] by sc2a.unige.ch (PMDF V6.0-24 #44957) with ESMTP id <01K0UKT7C9X2003CLQ@sc2a.unige.ch> for CHEMISTRY@ccl.net; Mon, 05 Mar 2001 19:31:08 +0100 (MET) Date: Mon, 05 Mar 2001 19:31:16 +0000 From: De Vito David Subject: Iridium basis set To: CHEMISTRY@ccl.net Message-id: MIME-version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7bit User-Agent: Microsoft-Outlook-Express-Macintosh-Edition/5.02.2106 Good evening, I'm looking to a DFT method and relative basis set to perform water-exchange study on iridium (III) hexaaqua ion with Gaussian 98. Can someone help me ? Best regards from Switzerland, D. De Vito. **************************************************** D. De Vito Department of Physical Chemistry Group of Prof. Weber (Computational Chemistry) University of Geneva Office 113 - Sciences II 30, Quai Ernest-Ansermet 1211 Geneva 4 / Switzerland +4122 / 702.65.35 (Office) +4176 / 532.47.40 (Mobile) +4122 / 328.92.16 (Home) http://lcta.unige.ch/~devito (Home Page) http://www.unige.ch/sciences/chimie (Web Master) http://www.ies-geneve.ch (Web Master) http://www.nscs.ch (Web Master) **************************************************** From chemistry-request@server.ccl.net Mon Mar 5 19:26:28 2001 Received: from mr.usu.edu (mr.usu.edu [129.123.1.3]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f260QRw14845 for ; Mon, 5 Mar 2001 19:26:27 -0500 Received: from tapaskar (tapaskar.chem.usu.edu [129.123.3.37]) by mr.usu.edu (Postfix) with SMTP id 08DE31D358 for ; Mon, 5 Mar 2001 17:26:28 -0700 (MST) Message-ID: <009401c0a5d3$e6ca1620$25037b81@tapaskar> From: "Tapas Kar" To: "CCL" Subject: DFT/ BSSE question Date: Mon, 5 Mar 2001 17:25:09 -0700 X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MIMEOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Hi, For c2h2 + H+ = C2h3+, dft(b3lyp) bsse complexation energies (DE=Ecomp-E(c2h2)) using 6-31g, 6-31G*, 6-311G**, 6-311++G**, 6-311++G(3df,3pd) and aug-cc-pVTZ basis set are slightly higher than non-bsse energies. For example: DE = -157.51 kcal/mol (without BSSE) and -158.21kcal/mol (with BSSE); B3LYP/6-311++G** results. However MP2 shows correct trend of lowering bsse complextion energies with such basis functions. DE = --156.15 kcal/mol (without BSSE) and -153.90 kcal/mol (with BSSE); B3LYP/6-311++G** results What's wrong with b3lyp bsse. Why B3LYP energy of c2h2 (-77.35637) at the geometry of C2h3+ and with excess basis function of H is higher than the energy of C2h2 (-77.35748) at its own geometry? Thanks, Tapas ------------------------------------------------------------------ "We owe a lot to the Indians, who taught us how to count, without which no worthwhile scientific discovery could have been made." - Albert Einstein - ------------------------------------------------------------------ Tapas Kar, Ph. D Department of Chemistry & Biochemistry Utah State University Logan, UT 84322-0300 Tel: 435-797-7230 Fax: 435-797-3390 Email: tapaskar@cc.usu.edu tapas@risky3.chem.usu.edu From chemistry-request@server.ccl.net Mon Mar 5 21:52:58 2001 Received: from cascara.UVic.CA (root@cascara.uvic.ca [142.104.5.28]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f262qww15414 for ; Mon, 5 Mar 2001 21:52:58 -0500 Received: from unix4.uvic.ca (unix4.uvic.ca [142.104.5.112]) by cascara.UVic.CA (8.11.2/8.11.2) with ESMTP id f262qwe197184; Mon, 5 Mar 2001 18:52:58 -0800 Date: Mon, 5 Mar 2001 18:52:57 -0800 (PST) From: Roy Jensen To: Subject: Ka values Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Someone requested information on the calculation of Ka values. I came across this article today: First Principles Calculation of pKa Values for 5-Substituted Uracils. J. Phys. Chem. A 2001, 105, 274. Apologies if this information was already given. Roy Jensen From chemistry-request@server.ccl.net Mon Mar 5 21:55:24 2001 Received: from cascara.UVic.CA (root@cascara.uvic.ca [142.104.5.28]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f262tOw15451 for ; Mon, 5 Mar 2001 21:55:24 -0500 Received: from unix4.uvic.ca (unix4.uvic.ca [142.104.5.112]) by cascara.UVic.CA (8.11.2/8.11.2) with ESMTP id f262tNe78814; Mon, 5 Mar 2001 18:55:23 -0800 Date: Mon, 5 Mar 2001 18:55:22 -0800 (PST) From: Roy Jensen To: Subject: FIOCOM Error Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am attempting to optimize the geometry through a change in point group using G98W A.9. I can optimized the geometry using the NOSYMM keyword but loose all symmetry information. IOP(2/16=1) is suppose to continue the job when the symmetry changes but generates a FIOCOM error immediately after detecting the symmetry change. IOP(2/16=3) does the same thing. Interestingly, IOP(2/16=2) completes one itteration with the new symmetry before generating a FIOCOM error. Does anyone know of a work-around (other than restarting the job with the new symmetry). Roy Jensen