From chemistry-request@ccl.net Wed Aug 18 09:17:12 2004 Received: from mb1i1.ns.pitt.edu ([136.142.11.139]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7IEHA3d026307 for ; Wed, 18 Aug 2004 09:17:10 -0500 Received: from CONVERSION-DAEMON by pitt.edu (PMDF V5.2-32 #41462) id <01LDT1FFZLMO001VEM*at*mb1i1.ns.pitt.edu> for chemistry*at*ccl.net; Wed, 18 Aug 2004 10:22:57 EDT Received: from visual1.chem.pitt.edu ([136.142.109.16]) by pitt.edu (PMDF V5.2-32 #41462) with ESMTP id <01LDT1FEJGHW001SS9*at*mb1i1.ns.pitt.edu>; Wed, 18 Aug 2004 10:22:56 -0400 (EDT) Date: Wed, 18 Aug 2004 10:24:58 -0400 From: Kadir Diri Subject: Re: CCL:CASSCF KEYWORD In-reply-to: <200408062059.i76KxR314655*at*caladan.vcu.edu> To: Paul Momoh Cc: chemistry*at*ccl.net Message-id: <412366BA.80404*at*visual1.chem.pitt.edu> MIME-version: 1.0 Content-type: text/plain; charset=us-ascii; format=flowed Content-transfer-encoding: 7bit User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en References: <200408062059.i76KxR314655*at*caladan.vcu.edu> X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi! No, it is not being done arbitrarily, and actually deciding about the active space is sometimes the most difficult part in a casscf calculation. If you have the Gaussian tutorial "Exploring Chemistry with Electronic Structure Methods", you can go over the casscf examples there. A more detailed discussion of the method with lots of examples is also on the Molcas web site. kadir Paul Momoh wrote: >Hi, >Is the number of electrons and orbitals in a CASSCF job used >arbitrarily or is there some kind of governing rule? Also, are there >any special considerations for application to molecular clusters (ie. >C2H2 clusters)? > > >Paul Momoh. >Virginia Commonwealth University >P.O. BOX 842006 >804 827 1222 > > >-= 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) >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > From chemistry-request@ccl.net Wed Aug 18 12:12:32 2004 Received: from out007.verizon.net (out007pub.verizon.net [206.46.170.107]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7IHCW3d001364 for ; Wed, 18 Aug 2004 12:12:32 -0500 Received: from [192.168.0.104] ([68.236.29.15]) by out007.verizon.net (InterMail vM.5.01.06.06 201-253-122-130-106-20030910) with ESMTP id <20040818172050.PKSL1210.out007.verizon.net@[192.168.0.104]>; Wed, 18 Aug 2004 12:20:50 -0500 Mime-Version: 1.0 (Apple Message framework v606) Content-Type: text/plain; charset=US-ASCII; format=flowed Message-Id: Content-Transfer-Encoding: 7bit From: Michelle Francl-Donnay Subject: CCL: ACS COMP Division: Ad Hoc Supercomputing Date: Wed, 18 Aug 2004 13:20:50 -0400 To: CHEMISTRY-.at.-ccl.net X-Mailer: Apple Mail (2.606) X-Authentication-Info: Submitted using SMTP AUTH at out007.verizon.net from [68.236.29.15] at Wed, 18 Aug 2004 12:20:48 -0500 Dear CCL colleagues: The Computers in Chemistry division would like to invite you to try ad hoc supercomputing! Two ways to try it: Join us at the ACS meeting in Philadelphia next week on Wednesday, August 25th in the Convention Center, Room 203A from 10-4. Between 10 and 12 we will be building an ad hoc cluster to run a NAMD calculation. Come by at lunch to see how many flops we are getting! We will have a practice corral set up for those who want to try setting up a cluster on the fly -- a small cluster can be built and calculating in under 15 minutes. Want to be part of the cluster --- and get a cool t-shirt?? Laptop getting heavy? Leave your laptop with us for the morning and let us do some fast computing with it! Volunteer your laptop by e-mailing mfrancl-.at.-brynmawr.edu. Aren't going to be at the ACS meeting? Download the software from http://www.cs.usfca.edu/~pjmiller/Chemistry_By_FlashMob.iso and try it yourself! Everything you need is there, along with complete instructions. We'd love to know if you find this useful, so send feedback to me, at the address below. Sincerely, Michelle M. Francl Chair 2004, COMP Division Professor of Chemistry Bryn Mawr College 101 N Merion Ave Bryn Mawr, PA 19010 "Qui cantat bis orat" From chemistry-request@ccl.net Wed Aug 18 11:47:23 2004 Received: from web21202.mail.yahoo.com (web21202.mail.yahoo.com [216.136.130.18]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i7IGlM3d032756 for ; Wed, 18 Aug 2004 11:47:22 -0500 Message-ID: <20040818165528.93265.qmail-.at.-web21202.mail.yahoo.com> Received: from [129.109.59.107] by web21202.mail.yahoo.com via HTTP; Wed, 18 Aug 2004 09:55:28 PDT Date: Wed, 18 Aug 2004 09:55:28 -0700 (PDT) From: IEJMD Subject: IEJMD - Festschrift dedicated to Nenad Trinajstic To: CCL MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii 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 Contributors and Colleagues, The Internet Electronic Journal of Molecular Design (IEJMD), http://www.biochempress.com, published between July 2003 and June 2004 a Festschrift dedicated to Nenad Trinajstic. All 60 papers are available for download as PDF files > from http://www.biochempress.com. IEJMD is an Open Access Journal (see www.doaj.org), and all papers can be downloaded and printed free of charge. Best regards, John Paul T. Smith Assistant Editor Internet Electronic Journal of Molecular Design (IEJMD) ISSN 1538-6414 Publisher: BioChem Press http://www.biochempress.com __________________________________ Do you Yahoo!? New and Improved Yahoo! Mail - Send 10MB messages! http://promotions.yahoo.com/new_mail From chemistry-request@ccl.net Wed Aug 18 16:09:08 2004 Received: from halifax.ks.uiuc.edu (halifax.ks.uiuc.edu [130.126.120.36]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7IL973A017637 for ; Wed, 18 Aug 2004 16:09:07 -0500 Received: from [130.126.120.206] (vancouver.ks.uiuc.edu [130.126.120.206]) by halifax.ks.uiuc.edu (8.12.10/8.12.10) with ESMTP id i7ILHIYh005560 (version=TLSv1/SSLv3 cipher=DHE-RSA-AES256-SHA bits=256 verify=NOT) for ; Wed, 18 Aug 2004 16:17:28 -0500 (CDT) Message-ID: <4123C706.2070307/at/ks.uiuc.edu> Date: Wed, 18 Aug 2004 16:15:50 -0500 From: "David P. Brandon" Reply-To: brandon/at/ks.uiuc.edu User-Agent: Mozilla Thunderbird 0.7.2 (Windows/20040707) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry/at/ccl.net Subject: "Hands-On" Workshop on Computational Biophysics Content-Type: text/plain; charset=ISO-8859-1; format=flowed 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 "Hands-On" Workshop on Computational Biophysics http://www.ks.uiuc.edu/Training/Workshop/Urbana/ Application Deadline: September 20, 2004 The Theoretical and Computational Biophysics Group, an NIH Resource for Macromolecular Modeling and Bioinformatics (www.ks.uiuc.edu) at the University of Illinois at Urbana-Champaign (www.uiuc.edu), will organize a "'Hands-On' Workshop on Computational Biophysics" to be held November 8 to November 12, 2004 at the Beckman Institute of the University of Illinois at Urbana-Champaign. The workshop will explore a wide range of physical models and computational approaches for the simulation of biological systems. The workshop will be based on case studies including the properties of membranes and membrane proteins, mechanism of molecular motors, trafficking in the living cell through water and ion channels, and signaling pathways. Physical concepts, mathematical techniques, and computational methods required will be introduced, including force fields and algorithms used in molecular modeling, molecular dynamics simulations on parallel computers, steered molecular dynamics simulations, and combined quantum mechanical - molecular mechanical calculations The workshop is designed for graduate students and postdoctoral researchers in computational and/or biophysical fields who seek to extend their research skills to include computational and theoretical expertise, as well as other researchers interested in theoretical and computational biophysics. Theory sessions in the morning will be followed by hands-on computer labs in the afternoon in which students will be able to set up and run simulations. Applications to the workshop are due by September 20, 2004. Selection and notification of participants from the application pool will be completed by September 27, 2004. Those selected to attend must register and pay a workshop fee by October 4, 2004. The base registration fee is $75 for students, $150 for non-student academics, and $250 for all other applicants. Housing and all course materials are included in the fee. Due to space and equipment constraints, the workshop is limited to 20 participants. For further information, and online application, go to http://www.ks.uiuc.edu/Training/Workshop/Urbana/ . We look forward to receiving your application. Workshop Organizers E-mail: workshop+urbana/at/ks.uiuc.edu From chemistry-request@ccl.net Wed Aug 18 16:37:05 2004 Received: from cliff.niehs.nih.gov (cliff.niehs.nih.gov [157.98.8.7]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7ILb43A019637 for ; Wed, 18 Aug 2004 16:37:04 -0500 Received: from cliff.niehs.nih.gov (IDENT:root)at(localhost.localdomain [127.0.0.1]) by cliff.niehs.nih.gov (8.12.10/8.12.10/NIEHS-POST-1.25) with ESMTP id i7ILjOJh027952 for ; Wed, 18 Aug 2004 17:45:24 -0400 Received: from [157.98.73.159] (ip073159.niehs.nih.gov [157.98.73.159]) by cliff.niehs.nih.gov (8.12.10/8.12.10/NIEHS-PRE-1.34) with ESMTP id i7ILjO90027947 for ; Wed, 18 Aug 2004 17:45:24 -0400 Subject: Coulomb interaction in GTO-based ab initio code From: "G. Andres Cisneros" To: chemistry)at(server.ccl.net Content-Type: text/plain Organization: NIH Message-Id: <1092865524.5672.9.camel)at(bagan.niehs.nih.gov> Mime-Version: 1.0 X-Mailer: Ximian Evolution 1.4.6 (1.4.6-2) Date: Wed, 18 Aug 2004 17:45:24 -0400 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 Dear CCLers, Does anyone know if there is an ab initio program available which uses gaussian basis functions that reports the electrostatic interaction (Coulomb) contribution in the output separately? I know that ADF does. However we're interested in gaussian basis, and unfortunately ADF uses Slaters. Thanks in advance, Andres -- G. Andres Cisneros, Ph.D. NIEHS MD F0-08, PO Box 12233 RTP, NC 27707 (919) 541 4663