From chemistry-request@ccl.net Fri Mar 19 10:45:52 2004 Received: from pickering.cc.nd.edu (pickering.cc.nd.edu [129.74.250.225]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2JFjojs008573 for ; Fri, 19 Mar 2004 10:45:50 -0500 Received: from localhost (localhost [127.0.0.1]) by pickering.cc.nd.edu (Switch-3.1.4/Switch-3.1.0) with ESMTP id i2JFmMDx006960; Fri, 19 Mar 2004 10:48:22 -0500 (EST) Received: from laptop.ccl.net (laptop.ccl.net [129.74.52.62]) by webmail.nd.edu (IMP) with HTTP for ; Fri, 19 Mar 2004 10:48:22 -0500 Message-ID: <1079711302.405b164630f4a=at=webmail.nd.edu> Date: Fri, 19 Mar 2004 10:48:22 -0500 From: Jan K Labanowski To: chemistry=at=ccl.net Cc: jlabanow=at=nd.edu Subject: Professor Pople died... MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 129.74.52.62 X-ND-MTA-Date: Fri, 19 Mar 2004 10:48:23 -0500 (EST) X-ND-Virus-Scan: engine v4.3.20; dat v4339 X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Professor Pople died... http://www.opinion.telegraph.co.uk/news/main.jhtml?xml=/news/2004/03/18/db1801.xml&sSheet=/opinion/2004/03/18/ixopright.html -- Jan K. Labanowski, Ph.D. Tel. (574) 631-4565 Science Computing Facility FAX (574) 631-9293 University of Notre Dame 225 Nieuwland Science Hall Notre Dame, IN 46556-5670 From chemistry-request@ccl.net Fri Mar 19 06:49:55 2004 Received: from fujitsu1.fujitsu.com (fujitsu1.fujitsu.com [192.240.0.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2JBnrjs031971 for ; Fri, 19 Mar 2004 06:49:53 -0500 Received: from fujitsu1.fujitsu.com (localhost [127.0.0.1]) by fujitsu1.fujitsu.com (8.12.10/8.12.9) with ESMTP id i2JBqPAI027360 for ; Fri, 19 Mar 2004 03:52:25 -0800 (PST) Received: from fnanic.fujitsu.com ([133.164.253.2]) by fujitsu1.fujitsu.com (8.12.10/8.12.9) with ESMTP id i2JBqKVh027324 for ; Fri, 19 Mar 2004 03:52:25 -0800 (PST) Received: from cachemai2.fnanic.fujitsu.com (localhost [127.0.0.1]) by fnanic.fujitsu.com (8.12.11/8.12.11) with ESMTP id i2JBqFjM019839; Fri, 19 Mar 2004 03:52:16 -0800 (PST) Received: from DAVEG-LIFEBOOK.cachesoftware.com (localhost [127.0.0.1]) by cachemai2.fnanic.fujitsu.com (8.12.11/8.12.11) with ESMTP id i2JC0KVP029371; Fri, 19 Mar 2004 04:00:33 -0800 (PST) Message-Id: <6.0.3.0.0.20040319033234.01dd0f10@133.164.253.30> X-Sender: dgallagher@133.164.253.30 (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 6.0.3.0 Date: Fri, 19 Mar 2004 03:42:52 -0800 To: chemistry.-at-.ccl.net From: David Gallagher Subject: CCL: Quantitative Structure-Activity Relationships Training Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_34775684==.ALT" X-Spam-Status: No, hits=0.1 required=7.0 tests=HTML_FONTCOLOR_BLUE, HTML_MESSAGE autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --=====================_34775684==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Quantitative Structure-Activity Relationships, (hands-on training seminar) Thursday April 1, 2004, 1pm - 4pm UCSD Extension, San Diego, CA http://bioscience.ucsd.edu/cache.html This 3-hour course starts with a 40 minute overview presentation of the basic principles and application of Quantitative Structure-Property (and Activity) Relationships (QSAR & QSPR) for predicting almost any physical, chemical or biological property, e.g. water solubility, reaction rates, rodent carcinogenicity, etc. The course is designed for the experimental chemist or biochemist and requires no special knowledge of computational chemistry or modelling techniques. Some familiarity with Windows-based computers is assumed. The remainder of the 3 hour session is devoted to hands-on exercises in using the CAChe software on a Windows computer to develop and create QSARs to predict various properties such as Lipinski's Rule-of-5, pKa, reaction rates, human intestinal absorption (HIA), and antibacterial activity. The student has the choice of working through the examples at their own pace with the step-by-step written notes or, following along with the instructor demonstrating the exercises on the projection screen. There will be one or two students per computer. This training is organized by UCSD Extension, San Diego, CA For info call (858) 964-1347 or e-mail unexbio2.-at-.ucsd.edu --=====================_34775684==.ALT Content-Type: text/html; charset="us-ascii" Quantitative Structure-Activity Relationships, (hands-on training seminar)
Thursday April 1, 2004, 1pm - 4pm
UCSD Extension, San Diego, CA

http://bioscience.ucsd.edu/cache.html

This 3-hour course starts with a 40 minute overview presentation of the basic principles and application of Quantitative Structure-Property (and Activity) Relationships (QSAR & QSPR) for predicting almost any physical, chemical or biological property, e.g. water solubility, reaction rates, rodent carcinogenicity, etc. The course is designed for the experimental chemist or biochemist and requires no special knowledge of computational chemistry or modelling techniques. Some familiarity with Windows-based computers is assumed.

The remainder of the 3 hour session is devoted to hands-on exercises in using the CAChe software on a Windows computer to develop and create QSARs to predict various properties such as Lipinski's Rule-of-5, pKa, reaction rates, human intestinal absorption (HIA), and antibacterial activity. The student has the choice of working through the examples at their own pace with the step-by-step written notes or, following along with the instructor demonstrating the exercises on the projection screen. There will be one or two students per computer.

This training is organized by UCSD Extension, San Diego, CA
For info call (858) 964-1347 or e-mail unexbio2.-at-.ucsd.edu

 --=====================_34775684==.ALT-- From chemistry-request@ccl.net Fri Mar 19 03:31:48 2004 Received: from mailserver.unimi.it (mailserver.unimi.it [159.149.10.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2J8Vkjs023350 for ; Fri, 19 Mar 2004 03:31:46 -0500 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by mailserver.unimi.it (iPlanet Messaging Server 5.2 Patch 1 (built Aug 19 2002)) with ESMTP id <0HUT00I4PEH43B.-at-.mailserver.unimi.it> for CHEMISTRY.-at-.ccl.net; Fri, 19 Mar 2004 09:34:17 +0100 (MET) Received: from villa (villa.farma.unimi.it [159.149.79.66]) by smtp.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with SMTP id <0HUT003LBEGZUA.-at-.smtp.unimi.it> for CHEMISTRY.-at-.ccl.net; Fri, 19 Mar 2004 09:34:15 +0100 (MET) Date: Fri, 19 Mar 2004 09:37:41 +0100 From: Giulio Vistoli Subject: CCL:superimpose small molecule program To: CHEMISTRY.-at-.ccl.net Message-id: <002101c40d8d$71c14d60$424f959f@villa> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 X-Mailer: Microsoft Outlook Express 6.00.2800.1158 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 7BIT X-Priority: 3 X-MSMail-priority: Normal References: X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Nadtanet, You can try VEGA program (www.ddl.unimi.it). It is able to superimpose two or more molecule calculating the corresponding RMSd. Best regards Giulio Vistoli _________________________ Giulio Vistoli Istituto di Chimica Farmaceutica e Tossicologica Viale Abruzzi, 42 I-20131 Milano Italia Tel. +39-02-50317545 Fax +39-02-50317565 giulio.vistoli.-at-.unimi.it http://www.ddl.unimi.it From chemistry-request@ccl.net Thu Mar 18 19:20:23 2004 Received: from mx5.net.nih.gov (mx5.net.nih.gov [165.112.130.36]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2J0KMjs011561 for ; Thu, 18 Mar 2004 19:20:22 -0500 Received: from mx5.net.nih.gov (localhost [127.0.0.1]) by mx5.net.nih.gov (8.12.10/8.12.8p1) with ESMTP id i2J0Mr61007822 for ; Thu, 18 Mar 2004 19:22:53 -0500 Received: from AVAS.ncifcrf.gov ([129.43.27.170]) by mx5.net.nih.gov (8.12.10/8.12.8p1) with ESMTP id i2J0Mrli007816; Thu, 18 Mar 2004 19:22:53 -0500 Received: from unknown(129.43.27.170) by AVAS.ncifcrf.gov via csmap id 9788bbe0_793b_11d8_8ce2_0002b3c7efe4_2407; Thu, 18 Mar 2004 19:23:06 -0500 (EST) Date: Thu, 18 Mar 2004 19:23:14 -0500 (Eastern Standard Time) From: "M. Nicklaus" To: Jerry Ebalunode cc: ccl , mn1.-at-.helix.nih.gov Subject: Re: CCL:purchasing or acquiring nci compounds In-Reply-To: <200403181414.37395.jebalunode.-at-.uh.edu> Message-ID: References: <200403181414.37395.jebalunode.-at-.uh.edu> X-X-Sender: mn1.-at-.helix.nih.gov MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=2.1 required=7.0 tests=GUARANTEE autolearn=no version=2.61 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net On Thu, 18 Mar 2004, Jerry Ebalunode wrote: > Hi all, > Where can check for the availabilty and possibly purchase of certain > compounds from the NCI database of organic compounds? > -- > Cheers, > > Jerry Ebalunode > Graduate Research Assistant > RM 402F Houston Science Center > Phone: 713-743-8367 > Dept. of Biology and Biochemistry > University of Houston. > 4800 Calhoun Road > Houston, TX 77204 For possible availability from DTP/NCI: http://dtp.nci.nih.gov/repositories.html For possible commercial availability: Go to http://cactus.nci.nih.gov/ncidb2/, select Query Type "Data Availability Constraints...", select suboption "Commercially available". (A count with the Output Format option "Simply Count Hist (entire DB)" shows 46,844 hits out of 250k compounds.) NO GUARANTEE, though, for accuracy: The information on which this cross-check was based is neither comprehensive (only some suppliers included) nor up-to-date. But it may provide a starting point. Marc ------------------------------------------------------------------------ Marc C. Nicklaus, Ph.D. NIH/NCI at Frederick E-mail: mn1.-at-.helix.nih.gov Bldg 376, Rm 207 Phone: (301) 846-5903 376 Boyles Street Fax: (301) 846-6033 FREDERICK, MD 21702 USA Head, Computer-Aided Drug Design (CADD) Group Laboratory of Medicinal Chemistry, Center for Cancer Research, National Cancer Institute at Frederick, National Institutes of Health http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm ------------------------------------------------------------------------ From chemistry-request@ccl.net Fri Mar 19 03:36:47 2004 Received: from delfin.unideb.hu (delfin.klte.hu [193.6.138.45]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2J8ajjs023608 for ; Fri, 19 Mar 2004 03:36:46 -0500 Received: from Cthulhu (anti309.chem.klte.hu [193.6.133.108]) by delfin.unideb.hu (Postfix) with SMTP id 6524FCA63; Fri, 19 Mar 2004 09:39:15 +0100 (NFT) Message-ID: <003d01c40d8d$a9856ce0$6c8506c1@Cthulhu> From: "Tamas E. Gunda" To: "Nadtanet Nunthaboot" Cc: References: <200403181006.RAA12222[at]atc.atccu.chula.ac.th> Subject: Re: CCL:superimpose small molecule program Date: Fri, 19 Mar 2004 09:39:15 +0100 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 6.00.2800.1158 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net You can try Mol2Mol, it can superimpose with different parameters (with/without hydrogens, different weight factors etc) http://web.interware.hu/frenzy/mol2mol Tamas E. Gunda tgunda AT puma|unideb|hu ----- Original Message ----- From: "Nadtanet Nunthaboot" To: Sent: Thursday, March 18, 2004 11:06 AM Subject: CCL:superimpose small molecule program > > -- > NeoMail - Webmail that doesn't suck... as much. > http://neomail.sourceforge.net > > Dear CClers, > > I want to superimpose and alignment small molecules. Anybody known > about program for superimpose or alignment small molecules? Please > tellme about this information.I will appreciate for your help. Thanks > a lot. > > Best Wishes, > Nadtanet > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY[at]ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST[at]ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow[at]nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > > > This message has been scanned by eAppliance 500 at DISZK. > > From chemistry-request@ccl.net Thu Mar 18 22:42:19 2004 Received: from hotmail.com (sea2-dav39.sea2.hotmail.com [207.68.164.96]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2J3gGjs015308 for ; Thu, 18 Mar 2004 22:42:16 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Thu, 18 Mar 2004 19:44:47 -0800 Received: from 210.83.210.9 by sea2-dav39.sea2.hotmail.com with DAV; Fri, 19 Mar 2004 03:44:47 +0000 X-Originating-IP: [210.83.210.9] X-Originating-Email: [liuxin_dut|at|hotmail.com] X-Sender: liuxin_dut|at|hotmail.com From: "li" To: Subject: CCL: Basis sets for transitional metals Date: Fri, 19 Mar 2004 11:44:05 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 Message-ID: X-OriginalArrivalTime: 19 Mar 2004 03:44:47.0732 (UTC) FILETIME=[867B1340:01C40D64] X-Spam-Status: No, hits=1.1 required=7.0 tests=MIME_BASE64_TEXT autolearn=no version=2.61 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id i2J3gJjs015312 Hi! I am using g98w now, and i find out that the basis sets shipped with g98w can not converge well with systems containing transitional metal atoms or transitional metal clusters. Can somebody give me some information on which basis sets are suitable for calculation of clusters containing Ni, Cu, Ag, Ti, Co atoms and can converge well in g98w? Thank you all for your future help Sincerely yours Xin,Liu From chemistry-request@ccl.net Fri Mar 19 06:49:55 2004 Received: from fujitsu2.fujitsu.com (fujitsu2.fujitsu.com [192.240.0.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2JBnqjs031969 for ; Fri, 19 Mar 2004 06:49:53 -0500 Received: from fujitsu2.fujitsu.com (localhost [127.0.0.1]) by fujitsu2.fujitsu.com (8.12.10/8.12.9) with ESMTP id i2JBqPeq026449 for ; Fri, 19 Mar 2004 03:52:25 -0800 (PST) Received: from fnanic.fujitsu.com ([133.164.253.2]) by fujitsu2.fujitsu.com (8.12.10/8.12.9) with ESMTP id i2JBqOYP026430 for ; Fri, 19 Mar 2004 03:52:25 -0800 (PST) Received: from cachemai2.fnanic.fujitsu.com (localhost [127.0.0.1]) by fnanic.fujitsu.com (8.12.11/8.12.11) with ESMTP id i2JBqKe4019846; Fri, 19 Mar 2004 03:52:20 -0800 (PST) Received: from DAVEG-LIFEBOOK.cachesoftware.com (localhost [127.0.0.1]) by cachemai2.fnanic.fujitsu.com (8.12.11/8.12.11) with ESMTP id i2JC0KVR029371; Fri, 19 Mar 2004 04:00:37 -0800 (PST) Message-Id: <6.0.3.0.0.20040319032821.01deeb10@133.164.253.30> X-Sender: dgallagher@133.164.253.30 (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 6.0.3.0 Date: Fri, 19 Mar 2004 03:43:42 -0800 To: chemistry|at|ccl.net From: David Gallagher Subject: CCL: Structure-Guided Drug Design Training Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_34775794==.ALT" X-Spam-Status: No, hits=0.1 required=7.0 tests=HTML_FONTCOLOR_BLUE, HTML_MESSAGE autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --=====================_34775794==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Structure-Guided Drug Design, (hands-on training seminar) Thursday April 1, 2004, 9am - 12 noon UCSD Extension, San Diego, CA http://bioscience.ucsd.edu/cache.html This 3-hour course starts with a 40 minute overview presentation of the basic principles and examples of software tools for structure-guided drug design, including analyzing proteins, identifying active-sites, comparing ligand-protein interactions, and automated docking. The course is designed for the experimental chemist or biochemist and requires no special knowledge of computational chemistry or modelling techniques. Some familiarity with Windows-based computers is assumed. The remainder of the 3 hour session is devoted to hands-on exercises in using the BioMedCAChe software on a Windows computer to: import, clean-up, and analyze protein crystal structures, ligands, and their complexes from the Protein Data Bank; dock ligands into proteins; identify active sites in homologues by automatic sequence alignment; use automated docking to screen libraries of potential inhibitors. The student has the choice of working through the examples at their own pace with the step-by-step written notes or, following along with the instructor demonstrating the exercises on the projection screen. There will be one or two students per computer. This training is organized by UCSD Extension, San Diego, CA For info call (858) 964-1347 or e-mail unexbio2@ucsd.edu --=====================_34775794==.ALT Content-Type: text/html; charset="us-ascii" Structure-Guided Drug Design, (hands-on training seminar)
Thursday April 1, 2004, 9am - 12 noon
UCSD Extension, San Diego, CA

http://bioscience.ucsd.edu/cache.html

This 3-hour course starts with a 40 minute overview presentation of the basic principles and examples of software tools for structure-guided drug design, including analyzing proteins, identifying active-sites, comparing ligand-protein interactions, and automated docking. The course is designed for the experimental chemist or biochemist and requires no special knowledge of computational chemistry or modelling techniques. Some familiarity with Windows-based computers is assumed.

The remainder of the 3 hour session is devoted to hands-on exercises in using the BioMedCAChe software on a Windows computer to: import, clean-up, and analyze protein crystal structures, ligands, and their complexes from the Protein Data Bank; dock ligands into proteins; identify active sites in homologues by automatic sequence alignment; use automated docking to screen libraries of potential inhibitors. The student has the choice of working through the examples at their own pace with the step-by-step written notes or, following along with the instructor demonstrating the exercises on the projection screen. There will be one or two students per computer.

This training is organized by UCSD Extension, San Diego, CA
For info call (858) 964-1347 or e-mail unexbio2@ucsd.edu

 --=====================_34775794==.ALT-- From chemistry-request@ccl.net Fri Mar 19 11:28:24 2004 Received: from mr1.cc.ic.ac.uk (mr1.cc.ic.ac.uk [155.198.5.111]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2JGSMjs011351 for ; Fri, 19 Mar 2004 11:28:22 -0500 Received: from origin.ch.ic.ac.uk ([155.198.224.252] helo=chcmga.ch.ic.ac.uk) by mr1.cc.ic.ac.uk with esmtp (Exim 3.36 #1) id 1B4MtZ-00053z-01 for chemistry!at!ccl.net; Fri, 19 Mar 2004 16:30:53 +0000 Received: from rzepa-mac.ch.ic.ac.uk ([155.198.234.86]) by chcmga.ch.ic.ac.uk with esmtp (Exim 3.36 #1) id 1B4Mux-00AL6m-00 for chemistry!at!ccl.net; Fri, 19 Mar 2004 16:32:19 +0000 Mime-Version: 1.0 X-Sender: rzepa!at!argon.ch.ic.ac.uk Message-Id: In-Reply-To: <1079711302.405b164630f4a!at!webmail.nd.edu> References: <1079711302.405b164630f4a!at!webmail.nd.edu> Date: Fri, 19 Mar 2004 16:30:32 +0000 To: chemistry!at!ccl.net From: "Rzepa, Henry" Subject: Professor Pople died... Content-Type: text/plain; charset="us-ascii" X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net For a moving tribute by Fritz Schaefer, see http://www.ch.ic.ac.uk/watoc/pople.html -- Henry Rzepa. +44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax) http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK. (Voracious anti-spam filter in operation for received email. If expected reply not received, please phone/fax). From chemistry-request@ccl.net Fri Mar 19 12:21:46 2004 Received: from orion.chem.vt.edu (orion.chem.vt.edu [128.173.180.103]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2JHLijs014699 for ; Fri, 19 Mar 2004 12:21:44 -0500 Received: from localhost (crawdad@localhost) by orion.chem.vt.edu (8.11.6/8.11.6) with ESMTP id i2JHOjB13724 for ; Fri, 19 Mar 2004 12:24:45 -0500 Date: Fri, 19 Mar 2004 12:24:45 -0500 (EST) From: "T. Daniel Crawford" To: chemistry[at]ccl.net Subject: CCL:Professor Pople died... In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Prof. Pople's obituary from yesterday's New York Times may also be of interest to many on this list. http://www.nytimes.com/2004/03/18/science/18POPL.html -Daniel -- T. Daniel Crawford Department of Chemistry crawdad[at]vt.edu Virginia Tech www.chem.vt.edu/chem-dept/crawford Voice: 540-231-7760 FAX: 540-231-3255 -------------------- PGP Public Key at: http://www.chem.vt.edu/chem-dept/crawford/publickey.txt From chemistry-request@ccl.net Fri Mar 19 13:31:14 2004 Received: from NIHHUBIMS.hub.nih.gov (ims.hub.nih.gov [128.231.90.111]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2JIVDjs017757 for ; Fri, 19 Mar 2004 13:31:13 -0500 Received: by nihhubims.hub.nih.gov with Internet Mail Service (5.5.2657.72) id ; Fri, 19 Mar 2004 13:33:46 -0500 Message-ID: <97A32A5EB720C84F90D76AC8BA06C1E3B32413(at)nihexchange21.nih.gov> From: "Bienstock, Rachelle (NIH/NIEHS)" To: "'chemistry(at)ccl.net'" Subject: Recommendations for stereo monitors for use with Nvidia graphics cards for chem applications Date: Fri, 19 Mar 2004 13:33:46 -0500 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2657.72) Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Does anyone have any recommendations regarding monitors for good stereo display for use with an Nvidia Quadro4 980 XGL card on a Linux workstation? In understand that LCD monitors are not capable of stereo output display, is this correct? This system will be used for public domain and commercial comp chem software. Any recommendations appreciated- Thanks, Rachelle From chemistry-request@ccl.net Fri Mar 19 16:52:00 2004 Received: from ultra.chem.ucsb.edu (ultra.chem.ucsb.edu [128.111.114.119]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2JLpxjs022539 for ; Fri, 19 Mar 2004 16:51:59 -0500 Received: from localhost (localhost [127.0.0.1]) by ultra.chem.ucsb.edu (Postfix) with ESMTP id 185BF50281; Fri, 19 Mar 2004 13:54:20 -0800 (PST) Received: from ultra.chem.ucsb.edu ([127.0.0.1]) by localhost (ultra [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 05427-03; Fri, 19 Mar 2004 13:54:17 -0800 (PST) Received: by ultra.chem.ucsb.edu (Postfix, from userid 3016) id 82CC750280; Fri, 19 Mar 2004 13:54:17 -0800 (PST) Received: from localhost (localhost [127.0.0.1]) by ultra.chem.ucsb.edu (Postfix) with ESMTP id 5402F170700; Fri, 19 Mar 2004 13:54:17 -0800 (PST) Date: Fri, 19 Mar 2004 13:54:17 -0800 (PST) From: John Bushnell To: li Cc: chemistry=at=ccl.net Subject: Re: CCL:Basis sets for transitional metals In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by amavisd-new X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Problems with convergence of systems with transition metals are probably due to bad guesses of the orbital populations by Gaussian rather than the choice of basis set. You may want to search the CCL archives for tips on achieving convergence in problem cases. Some things to try: scf=vshift scf=qc Do an rohf calculation first, then proceed from that guess. (guess=read) Increase the maximum number of scf cycles allowed. Look at the default guess (guess=only) and switch some of the orbitals around to get a "correct"/better state. (guess=alter) Always try to do a single-point, loose scf convergence first. Then work from this, doing guess=alter as needed. Consider that there may be multiple electronic AND spin states possible. The existence/location of any ligands, etc. (the chemical environment) will alter the relative energies of these states, so geometry can affect convergence. Hope that helps - John On Fri, 19 Mar 2004, li wrote: > > Hi! > > I am using g98w now, and i find out that the basis sets shipped with > g98w can not converge well with systems containing transitional metal > atoms or transitional metal clusters. Can somebody give me some > information on which basis sets are suitable for calculation of > clusters containing Ni, Cu, Ag, Ti, Co atoms and can converge well in > g98w? > > Thank you all for your future help > > Sincerely yours > > Xin,Liu >