From owner-chemistry@ccl.net Mon Jul 29 07:17:08 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id GAA21147; Mon, 29 Jul 1996 06:25:09 -0400 (EDT) Received: from info.cyf-kr.edu.pl for mbskowro@cyf-kr.edu.pl by bedrock.ccl.net (8.7.5/950822.1) id GAA25743; Mon, 29 Jul 1996 06:25:04 -0400 (EDT) Received: from kinga.cyf-kr.edu.pl (kinga.cyf-kr.edu.pl [149.156.4.10]) by info.cyf-kr.edu.pl (8.7.5/8.7.5) with ESMTP id MAA13856 for ; Mon, 29 Jul 1996 12:24:14 +0200 (METDST) Received: (from mbskowro@localhost) by kinga.cyf-kr.edu.pl (8.7.5/8.7.3) id MAA27299 for chemistry@ccl.net; Mon, 29 Jul 1996 12:23:28 +0200 (METDST) From: Marek Skowronek Message-Id: <199607291023.MAA27299@kinga.cyf-kr.edu.pl> Subject: Amber & counter ions To: chemistry@ccl.net Date: Mon, 29 Jul 1996 12:23:28 +0200 (METDST) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear Netters, I would like to ask you some questions connected with Amber and ions. I would like to simulate a behavior of molecules (ions) in 0.9% NaCl solution. Are there any special techniques for this ? I should be very grateful for any information. Thank you in advance Marek From iguana@shell.one.net Mon Jul 29 11:17:09 1996 Received: from mail.one.net for iguana@shell.one.net by www.ccl.net (8.7.5/950822.1) id KAA22089; Mon, 29 Jul 1996 10:43:38 -0400 (EDT) Received: from shell.one.net (iguana@shell.prv1.one.net [10.0.1.15]) by mail.one.net (8.7.5/8.7.5) with ESMTP id KAA23035 for ; Mon, 29 Jul 1996 10:43:40 -0400 Received: (from iguana@localhost) by shell.one.net (8.7.5/8.7.3) id KAA01669; Mon, 29 Jul 1996 10:43:39 -0400 Date: Mon, 29 Jul 1996 10:43:39 -0400 (EDT) From: Ray Crawford To: chemistry@www.ccl.net Subject: Vapor Pressure Models or Data Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII All -- I am interested in predicting the Vapor Pressure of a large number of molecules but lack two things -- data or a QSPR model which has been shown to predict VP with a reasonable R-squared. If you can point me towards sources which would offer me either of these, I would be very grateful. Thanks, Ray Crawford From page@plains.nodak.edu Mon Jul 29 12:17:11 1996 Received: from plains.nodak.edu for page@plains.nodak.edu by www.ccl.net (8.7.5/950822.1) id LAA22502; Mon, 29 Jul 1996 11:39:07 -0400 (EDT) Received: from p.chem.ndsu.nodak.edu (p.chem.ndsu.NoDak.edu [134.129.127.25]) by plains.nodak.edu (8.7.1/8.7.1) with SMTP id KAA20256 for ; Mon, 29 Jul 1996 10:38:55 -0500 (CDT) Message-Id: <199607291538.KAA20256@plains.nodak.edu> Date: Mon, 29 Jul 96 16:40:58 0600 From: michael page X-Mailer: Mozilla 1.1N (Macintosh; I; 68K) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: IBM/Cornell Theory Award - call for apps. X-URL: http://www.ccl.net/ccl/welcome.html#3 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii from Subdivision of Theoretical Chemistry, American Chemical Society --Call for Applications IBM/Cornell Theory Center Graduate Student Awards in Computational Chemistry NOTE APPROACHING DEADLINE Below is an announcement for two Awards in Computational Chemistry that are open to current graduate students. We are grateful to IBM and the Cornell Theory Center for their support of these awards. Let me urge you to encourage your graduate students to apply. The competition is open to any graduate student (regardless of citizenship) who is an ACS member (or whose advisor is an ACS member). These awards are designed to encourage graduate work in computational chemistry, to recognize research accomplishments, and to stimulate interest in the Subdivision of Theoretical Chemistry and the Physical Chemistry Division of the ACS. An Awards Committee will consider all the applicants. The awards applications should be sent to Mark Gordon at Iowa State University. Note that the deadline for applications is August 9. These two awards, supported by IBM and the Cornell Theory Center, will provide one-time cash stipends of $2500 and $1000 as supplements to normal financial aid to doctoral candidates in the research-dissertation stage in the 1996-1997 academic year. The Theory Center will provide each awardee up to 1000 service units on its SP2 parallel computer for the awardees to actually carry out a portion of the awarded research. The awardees will have access to the consulting services of the Theory Center normally available to all users. Awardee selection will be made on a competitive basis. Applicants should be working on new and innovative computational chemistry methods or applications in theoretical chemistry. Applicants should prepare a written description of a computational chemistry research project that requires high performance computing, with an explanation of the scientific importance of the project. Proposals need to include an estimate of the computing resources required in SP2 cpu-hours. Applicants should explain how they plan to use the grant funds. Two letters of recommendation, including one from the student's advisor, along with a vita and transcript, are required. In addition, a PI (other than the applicant) responsible for the applicant's use of the Cornell Center resources must be identified. Forward applications by August 9, 1996 to Prof. Mark Gordon Department of Chemistry Iowa State University Ames, Iowa 50011-3111 mark@si.fi.ameslab.gov The awardees will be chosen and announced at the Fall 1996 ACS National Meeting. From owner-chemistry@ccl.net Mon Jul 29 13:17:11 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id NAA22916; Mon, 29 Jul 1996 13:07:11 -0400 (EDT) Received: from wugate.wustl.edu for reichertd@mirlink.wustl.edu by bedrock.ccl.net (8.7.5/950822.1) id NAA01844; Mon, 29 Jul 1996 13:07:10 -0400 (EDT) Received: from mirlink.wustl.edu (mirlink.wustl.edu [128.252.155.1]) by wugate.wustl.edu (8.7.5/8.7.3) with SMTP id MAA02523 for ; Mon, 29 Jul 1996 12:07:53 -0500 Message-Id: <199607291707.MAA02523@wugate.wustl.edu> test-header: [reichertd@mirlink.wustl.edu] Date: 29 Jul 1996 12:11:52 -0600 From: "David Reichert" Subject: PM3(tm) Reference To: "Comp Chem List" From: David Reichert on Mon, Jul 29, 1996 12:10 PM Subject: PM3(tm) Reference To: CCL Hi, Does anyone happen to have any literature refernces for Hehre's PM3 transition metal parameters? Thanks in advance. David E. Reichert, Ph.D. Mallinckrodt Inst. of Radiology Div. Radiation Sciences e-mail: reichertd@mirlink.wustl.edu From jparikh@ari.net Mon Jul 29 13:31:18 1996 Received: from mtolympus.ari.net for jparikh@ari.net by www.ccl.net (8.7.5/950822.1) id NAA22965; Mon, 29 Jul 1996 13:14:32 -0400 (EDT) Received: from jpairkh.ari.net (jparikh.ari.net [198.69.194.118]) by mtolympus.ari.net (8.6.12/09161995) with SMTP id NAA07436 for ; Mon, 29 Jul 1996 13:14:02 -0400 Date: Mon, 29 Jul 1996 13:14:02 -0400 Message-Id: <199607291714.NAA07436@mtolympus.ari.net> X-Sender: jparikh@mtolympus.ari.net X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: jparikh Subject: Chemistry Software Sale Dear CCL Netters, This is a special software deal offered by AHSystems Group for CCL Netters ONLY Please. The following specials are good through the end of August of 1996. HSC Chemistry for Windows 595 TAPP 429 (Regular $595) Purchase Tapp now and receive FREE upgrade for the next 12 months. HyperChem 4.5 Windows 1,159 (Regular $1,295) Kinetics of Window 195 (Regular $295) Cad Crystallography $195 (Regular $495) Call us for Special Bundle Offers. Thank you. John John Parikh Marketing Manager AHSystems Group 5401 Lakeford Lane, Suite L-1 Bowie, MD 20720 Voice (301) 352-0896 Voice (301) 352-0199 Email jparikh@ari.net From uachmalk@savba.savba.sk Mon Jul 29 13:35:14 1996 Received: from savba.savba.sk for uachmalk@savba.savba.sk by www.ccl.net (8.7.5/950822.1) id NAA22954; Mon, 29 Jul 1996 13:13:10 -0400 (EDT) Received: (from uachmalk@localhost) by savba.savba.sk (8.7.3/8.7.3) id TAA16655; Mon, 29 Jul 1996 19:12:34 +0200 (MET DST) From: Vladimir Malkin Message-Id: <199607291712.TAA16655@savba.savba.sk> Subject: Nonlinearly constrained minimization To: CHEMISTRY@www.ccl.net Date: Mon, 29 Jul 1996 19:12:33 +0200 (MET DST) Cc: malkin@savba.sk (Vladimir G. Malkin) X-Mailer: ELM [version 2.4 PL24 ME7] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Netters, I am looking for a code for "nonlinearly constrained optimization" of a functional. I need the code which is: 1) free of charge (preferably); 2) with available source code (preferably FORTRAN); 3) quite flexible; 4) able to treat the large number of variables (up to a few hundreds); I have experience with NCONG/DNCONG block of subroutines from IMSL but it does not meet my requirements. Any hints are very much appreciated. Please, reply me directly. Vladimir Malkin -- ############################################################### # Dr. Vladimir G. Malkin # # Senior Research Scientist # # Institute of Inorganic Chemistry # # Slovak Academy of Sciences # # Dubravska cesta 9 malkin@savba.sk # # SK-84236 Bratislava Fax (42-7) 373-541 # # Slovakia Phone (42-7) 378-2923 # ############################################################### From rossi@watson.ibm.com Mon Jul 29 14:17:12 1996 Received: from igw2.watson.ibm.com for rossi@watson.ibm.com by www.ccl.net (8.7.5/950822.1) id NAA23244; Mon, 29 Jul 1996 13:53:52 -0400 (EDT) Received: from nic-support.watson.ibm.com (nic-support.watson.ibm.com [9.2.201.13]) by igw2.watson.ibm.com (8.7.4/8.7.1) with SMTP id NAA11404 for ; Mon, 29 Jul 1996 13:54:14 -0400 Received: from localhost by nic-support.watson.ibm.com (AIX 3.2/UCB 5.64/5/18/96) id AA20295; Mon, 29 Jul 1996 13:53:44 -0400 Message-Id: <9607291753.AA20295@nic-support.watson.ibm.com> To: chemistry@www.ccl.net Subject: Computational Chemistry - Undergrad and Grad Curriculum - ACS San Francisco Date: Mon, 29 Jul 1996 13:53:44 -0400 From: "Angelo R. Rossi" CALL FOR PAPERS 213th National American Chemical Society Meeting Computers in Chemistry Division Symposium on Computational Chemistry in the Undergraduate and Graduate Curriculum April 13-17, 1997 San Francisco CA Interested persons please send a tentative title to: Dr. Angelo R. Rossi IBM Research Division T. J. Watson Research Center Yorktown Heights, New York 10598 e-mail: rossi@watson.ibm.com Tel: 914-945-3834 Fax: 914-945-2141 before August 22, 1996. Final Abstracts are due by October 15, 1996. From lawson@argus.cem.msu.edu Mon Jul 29 14:23:36 1996 Received: from argus.cem.msu.edu for lawson@argus.cem.msu.edu by www.ccl.net (8.7.5/950822.1) id NAA23225; Mon, 29 Jul 1996 13:51:26 -0400 (EDT) From: Received: from pauling.cem.msu.edu by argus.cem.msu.edu via ESMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI) for id NAA04374; Mon, 29 Jul 1996 13:52:04 -0400 Received: by pauling.cem.msu.edu (950413.SGI.8.6.12/) for CHEMISTRY@www.ccl.net id NAA17241; Mon, 29 Jul 1996 13:50:14 -0400 Date: Mon, 29 Jul 1996 13:50:14 -0400 Message-Id: <199607291750.NAA17241@pauling.cem.msu.edu> To: CHEMISTRY@www.ccl.net Subject: Looking for Property Program. Dear CCL'ers I am looking for a program that can compute basic molecular properties given the natural orbital coefficients and basis set(up to and including f functions). When I say 'compute basic molecular properties', I mean dipole, quadrupole, r**2, etc. as expectation values over the given wave function RHF, MCSCF, MCSCF+1+2, etc. I am currently using Columbus to generate my wave functions, however, the property program that comes with the code is very limited in basis set size and simply increasing array sizes gives all sorts of errors. Does anyone know of any free code that might be of help? Thanks in advance Dan Lawson lawson@argus.cem.msu.edu ################################################################## * I think they should continue the policy of not giving a * * Nobel Prize for paneling. * * J.Handy * ################################################################## From MCDI3CMW@fs1.ch.umist.ac.uk Mon Jul 29 15:17:11 1996 Received: from ursa.cns.umist.ac.uk for MCDI3CMW@fs1.ch.umist.ac.uk by www.ccl.net (8.7.5/950822.1) id OAA23571; Mon, 29 Jul 1996 14:48:01 -0400 (EDT) Received: from fs1.ch.umist.ac.uk by ursa.cns.umist.ac.uk with SMTP (PP); Mon, 29 Jul 1996 19:20:38 +0100 Received: from UK-AC-UMIST-CH-FS1/SpoolDir by fs1.ch.umist.ac.uk (Mercury 1.21); 29 Jul 96 19:20:38 BST Received: from SpoolDir by UK-AC-UMIST-CH-FS1 (Mercury 1.21); 29 Jul 96 19:20:30 BST From: "C.M.Windsor" Organization: UMIST To: chemistry@www.ccl.net Date: Mon, 29 Jul 1996 19:20:24 BST Subject: delta E from orbital overlap Priority: normal X-mailer: Pegasus Mail v3.31 Message-ID: <2EA69A432AE@fs1.ch.umist.ac.uk> CCl'ers, Does anyone know of a program which utilises the Klopman & Salem expression, derived from perturbation theory, to estimate the energy gained/lost when reactant orbitals overlap? My orbital coefficients have been calculated using G94 so a program which could read these directly would most desirable (but not essential). Thanks in advance Carl -------------------------------------------------------------- Brought to you by the letters Q & S and the number 7 -------------------------------------------------------------- From Carl Mark Windsor University of Manchester Institute of Science and Technology. (U.M.I.S.T.) Chemistry Department. --------------------------------------------------------------