From chemistry-request@ccl.net Tue Apr 13 06:07:50 2004 Received: from smtp.uibk.ac.at (lmr1.uibk.ac.at [138.232.1.142]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3DB7muR015217 for ; Tue, 13 Apr 2004 06:07:49 -0500 Received: from uibk.ac.at (pc4-c727.uibk.ac.at [138.232.38.84]) by smtp.uibk.ac.at (8.12.10/8.12.10/F1) with ESMTP id i3DB868H010144; Tue, 13 Apr 2004 13:08:06 +0200 Message-ID: <407BCA28.EDF124D8_at_uibk.ac.at> Date: Tue, 13 Apr 2004 13:08:24 +0200 From: Thierry Langer Reply-To: langer_at_inteligand.com Organization: University of Innsbruck and Inte:Ligand GmbH X-Mailer: Mozilla 4.78 [de] (Windows NT 5.0; U) X-Accept-Language: de MIME-Version: 1.0 To: chemistry_at_ccl.net, tluu_at_accelrys.com Subject: Invitation to the European Catalyst User Group Meeting 2004 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Score: -3.0 () RCV_SMTP_UIBK X-Scanned-By: MIMEDefang 2.42 at uibk.ac.at X-Spam-Status: No, hits=1.0 required=7.5 tests=IMPRONONCABLE_1 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 Catalyst Users, Please join us at the 8th European Catalyst User Group Meeting to be hosted by our CAMD group at the University of Innsbruck, located in Innsbruck, Austria. This meeting will be held on Thursday September 30th, 2004 at this venue. Registration and agenda for this event has been posted at the URL below. Please indicate on the electronic registration form if you would like to make a presentation at the meeting. http://www.accelrys.com/usergroups/catalyst/2004/eu/index.html This is a great opportunity to get to know other users, speak with the Catalyst Development and Marketing team, and share your results with other users. In addition, Accelrys will provide an update on server platform developments, as well as new and future technologies within the Catalyst product line. This is a stimulating forum to add your input into future enhancements to Catalyst. I hope to see you there, Thierry Langer ************************************************ Prof. Dr. Thierry Langer University of Innsbruck / Pharm. Chem. Dept. A-6020 Innsbruck, Innrain 52 Tel. +43-512-507-5252 Fax. +43-512-507-5269 Mob. +43-6991-507-5252 Fax. +43-1-8174955-1371 http://pharmazie.uibk.ac.at/CAMD ************************************************ From chemistry-request@ccl.net Tue Apr 13 02:29:01 2004 Received: from sungod.ccs.yorku.ca (relaytest.ccs.yorku.ca [130.63.236.104]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3D7T0uR006054 for ; Tue, 13 Apr 2004 02:29:00 -0500 Received: from curl.gkcl.yorku.ca (curl.gkcl.yorku.ca [130.63.232.224]) by sungod.ccs.yorku.ca (8.12.10/8.12.8) with ESMTP id i3D7TQEB016136 for ; Tue, 13 Apr 2004 03:29:26 -0400 (EDT) Received: (from chan@localhost) by curl.gkcl.yorku.ca (8.10.0/8.10.0) id i3D7J4511205 for chemistry/at/ccl.net; Tue, 13 Apr 2004 03:19:04 -0400 (EDT) From: Wai-To Chan Message-Id: <200404130719.i3D7J4511205/at/curl.gkcl.yorku.ca> Subject: RE: DFT functionals comparison To: chemistry/at/ccl.net Date: Tue, 13 Apr 2004 03:19:03 -0400 (EDT) X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.5 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 <<<<<<<<<<<<<<<<<<<<<<,, ..................... These results would place KMLYP near the top compared with all the other tested methods. The only method that does a better job predicting barrier heights is MPW1K, but the MPW1K atomization energies have a larger error. The KMLYP atomization energies are comparable with the best shown in the paper. Finally, the MMUE would be the best of all the methods evaluated. .............................. >>>>>>>>>>>>>>>>>>>>>>>>>... Don Truhlar has just reported another DFT method BB1K. This method outperforms his MPW1K method for both barrier height and atomization energy calculations. Comparision of BB1K with other DFT methods is reported in "Development and assessment of a new hybrid density functional model for thermochemical kinetics" J phys chem A (2004), vol 108 pg 2715--2719 I've tested KMLYP in my recent (unpublished) works. Not sure if the method is sufficiently reliable for organic radical reactions with near-zero energy barrier. I found it surprisingly accurate for certain difficult transition metal cluster system (cationic gold cluster) though. Wai-To Chan From chemistry-request@ccl.net Tue Apr 13 20:57:56 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 i3E1vtuR013296 for ; Tue, 13 Apr 2004 20:57:55 -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 i3E1wKOk004791; Tue, 13 Apr 2004 20:58:20 -0500 (EST) Received: from laptop.ccl.net (laptop.ccl.net [129.74.52.62]) by webmail.nd.edu (IMP) with HTTP for ; Tue, 13 Apr 2004 20:58:20 -0500 Message-ID: <1081907900.407c9abc2e73e)at(webmail.nd.edu> Date: Tue, 13 Apr 2004 20:58:20 -0500 From: Jan K Labanowski To: chemistry)at(ccl.net Cc: jlabanow)at(nd.edu Subject: CCL:Which Linux to use (summary) 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: Tue, 13 Apr 2004 20:58:21 -0500 (EST) X-ND-Virus-Scan: engine v4.3.20; dat v4350 X-Spam-Status: No, hits=1.0 required=7.5 tests=IMPRONONCABLE_1 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 CCL, I placed the responses to my: CCL:Which Linux to use in a research/educational envioronment? on the web: http://www.ccl.net/cca/documents/which-linux.shtml Thank you all who took the time to answer... I hope it is a useful and timely topic now... Enjoy... P.S. If I missed someone, pleasy yell, and I will check my mailbox again... -- 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 Tue Apr 13 21:22:04 2004 Received: from hotmail.com (sea2-dav69.sea2.hotmail.com [207.68.164.204]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3E2M2uR014367 for ; Tue, 13 Apr 2004 21:22:03 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Tue, 13 Apr 2004 19:22:24 -0700 Received: from 150.29.165.186 by sea2-dav69.sea2.hotmail.com with DAV; Wed, 14 Apr 2004 02:22:23 +0000 X-Originating-IP: [150.29.165.186] X-Originating-Email: [amelnahas=at=hotmail.com] X-Sender: amelnahas=at=hotmail.com Reply-To: "Ahmed El-Nahas" From: "Ahmed El-Nahas" To: Subject: IRC&ISPE Date: Wed, 14 Apr 2004 12:25:37 -0700 Organization: Science MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_00D2_01C4221B.976F6D60" 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: 14 Apr 2004 02:22:24.0140 (UTC) FILETIME=[529C4CC0:01C421C7] X-Spam-Status: No, hits=2.0 required=7.5 tests=DATE_IN_FUTURE_12_24, 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 This is a multi-part message in MIME format. ------=_NextPart_000_00D2_01C4221B.976F6D60 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear CCLs, I wonder if someone could help me regarding running IRC calculations. I = want to use a gradient stepsize of 0.05 (amu)1/2 bohr, shall I use = StepSize=3D5 in this case?. And how I can get many points, say from = s=3D-2 to s=3D2.5?. Also when I used Maxpoints=3D20, for example with = this stepSize=3D10 I got only 8 points. But when I use Maxpoints=3D50 = without specifying stepsize, I got 36 points. Once more, how I can = calculate frequency at each two or three points?. The Freq keyword = doesn't work, or doesn't recognized by this version of Gaussian98. By the way, regarding Truhlar method (JPCA, 1999, 103,1140) for = correcting energy profiles, that is called ISPE method (interpolated = single-point energies). In that method the authors used high energy = calculations for the stationary points and some selected non-stationary = points along the MEM. Moreover, shall I select these non-stationary = points near te TS or the lowest points along the path and carry out SP = energy calcuations for them at higher levels? Thanks in advance Regards Ahmed ------=_NextPart_000_00D2_01C4221B.976F6D60 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear CCLs,
I wonder if someone could help me = regarding=20 running IRC calculations. I want to use a gradient stepsize of 0.05 = (amu)1/2 bohr, shall I use StepSize=3D5 in this case?. And how I can get = many=20 points, say from s=3D-2 to s=3D2.5?. Also when I used Maxpoints=3D20, = for example with=20 this stepSize=3D10 I got only 8 points. But when I use = Maxpoints=3D50 without=20 specifying stepsize, I got 36 points. Once more, how I can calculate = frequency=20 at each two or three points?. The Freq keyword doesn't work, or doesn't=20 recognized by this version of Gaussian98.
By the way, regarding Truhlar method (JPCA, 1999, 103,1140) for=20 correcting energy profiles, that is  called ISPE method = (interpolated=20 single-point energies). In that method the authors used high energy = calculations=20 for the stationary points and some selected non-stationary points along = the MEM.=20 Moreover, shall I select these non-stationary points near te TS = or the=20 lowest points along the path and carry out SP energy calcuations for = them at=20 higher levels?
 
Thanks in advance
 
Regards
 
Ahmed
------=_NextPart_000_00D2_01C4221B.976F6D60-- From chemistry-request@ccl.net Tue Apr 13 23:36:11 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 i3E4aAuR018125 for ; Tue, 13 Apr 2004 23:36:10 -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 i3E4aaMH010107; Tue, 13 Apr 2004 23:36:37 -0500 (EST) Received: from laptop.ccl.net (laptop.ccl.net [129.74.52.62]) by webmail.nd.edu (IMP) with HTTP for ; Tue, 13 Apr 2004 23:36:36 -0500 Message-ID: <1081917396.407cbfd4b72b1{at}webmail.nd.edu> Date: Tue, 13 Apr 2004 23:36:36 -0500 From: Jan K Labanowski To: microelectronics{at}atomicscaledesign.net, chemistry{at}ccl.net Cc: jlabanow{at}nd.edu Subject: 2nd Nano & Giga Challenges in Microelectronics Forum, Cracow, Poland 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: Tue, 13 Apr 2004 23:36:38 -0500 (EST) X-ND-Virus-Scan: engine v4.3.20; dat v4350 X-Spam-Status: No, hits=0.0 required=7.5 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 The 2nd Biennial Symposium and Summer School on Nano and Giga Challenges in Microelectronics Research and Development Opportunities (NGCM2004) Cracow, Poland, September 13-17, 2004 http://www.AtomicScaleDesign.Net/ngcm2004 http://asdn.net/ngcm2004 Dear Colleagues: We would like to remind you about quickly approaching deadline (APRIL 15, 2004) for abstract submission to our meeting in Cracow. This conference covers a broad range of topics relevant to the rapidly developing field of micro/nano- electronics: theory, experiment, and technology. If you consider coming, note that we have a limited number of prepaid hotel rooms in different price categories (including very unexpensive accomodatations). Deadline for reservation and payment is JUNE 30th, 2004. Hotels are not easy to find during tourist season in Cracow, so arrange for accommodations early either through organizers, or on your own. Currently we have registered participants from more than 30 countries. On-line registration, abstract submission, hotel reservation and constantly updated information are available from the meeting Web site: http://www.AtomicScaleDesign.Net/ngcm2004 . If you have questions, which are not adequately answered on the "Frequently Asked Question" (FAQs) page, please send us e-mail to: organizers{at}asdn.net or use the "Send us E-mail" link from meeting Web site. We look forward to seeing you at our next Nano & Giga forum in Cracow! NGCM2004 Organizers organizers{at}asdn.net -- 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