From irikura@ENH.NIST.GOV Mon May 13 11:05:55 1996 Received: from ENH.NIST.GOV for irikura@ENH.NIST.GOV by www.ccl.net (8.7.1/950822.1) id JAA24599; Mon, 13 May 1996 09:54:23 -0400 (EDT) Received: from h178075 (h178075.nist.gov) by ENH.NIST.GOV (PMDF V5.0-5 #10952) id <01I4NIKVC7KG0012TA@ENH.NIST.GOV>; Mon, 13 May 1996 09:52:39 -0400 (EDT) Date: Mon, 13 May 1996 09:50:41 -0400 From: Karl Irikura Subject: Re: CCL:Free Energy of Aluminium Hydroxide species X-Sender: irikura@enh.nist.gov To: chemistry@www.ccl.net Cc: dfrurip@dow.com Message-id: <01I4NIL5DWEU0012TA@ENH.NIST.GOV> MIME-version: 1.0 X-Mailer: Windows Eudora Version 2.1.1 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT > The reply was basically that I thought such data was available in >standard compilations like the JANAF tables, Gurvich tables, etc. > > > As a related point, I'm "theoretical chemist/physicist" who is _not_ a >quantum chemist (stat mech actually), I'd like to ask/challenge the group >with a question: > > Why not use Group Contribution Methods for such calculations? Surely >their accuracy is as good as or better than the current state of the art for >the QM approach. If I'm wrong, pls enlighten me. > > >W. R. Smith Professor > > There will be a symposium on just this topic at the 212th American Chemical Society National Meeting in Orlando, Florida (Aug. 25-29, 1996). It will include the usual technical talks by leading scientists and engineers and also a two-hour Panel Discussion about the industrial needs for thermochemical data. Flyer below: -- Symposium announcement -- COMPUTATIONAL THERMOCHEMISTRY American Chemical Society COMP Division 212th National Meeting Orlando, Florida August 25-29, 1996 ...including any computer-based means for predicting the thermochemical properties of a substance. This encompasses everything from group methods to high-level ab initio calculations. Potential topic areas include: * Advances in Group Contribution Techniques * New Software to Predict Thermochemistry * New Computational Techniques * Validation of Predictive Methods * Applications of Techniques to Practical Problems In addition to the technical presentations, there will be a panel discussion of the needs for and applications of accurate thermochemical data. The panel is intended to represent the users of thermochemical data in areas such as chemical processing, microelectronics, atmospheric modeling, and the military. The following speakers have accepted invitations to the symposium: A. D. Becke (Queen's University); S. W. Benson (University of Southern California); J. W. Bozzelli (New Jersey Institute of Technology); C. J. Cramer (University of Minnesota); L. A. Curtiss (Argonne National Laboratory); D. A. Dixon (Pacific Northwest National Laboratory); E. S. Domalski (National Institute of Standards and Technology); R. S. Drago (University of Florida); K. Harrison (University of Southern Alabama); A. J. Holder (University of Missouri); T. J. Lee (NASA Ames Research Center); M. L. Mavrovouniotis (Northwestern University); C. F. Melius (Sandia National Laboratories); G. A. Petersson (Wesleyan University); P. Politzer (University of New Orleans); D. W. Rogers (Long Island University); P. E. M. Siegbahn (University of Stockholm); T. Ziegler (The University of Calgary). [Abstract deadline was Apr. 19.] Dr. Karl K. Irikura Dr. David J. Frurip National Institute of Standards & Technology The Dow Chemical Company (301) 975-2510 (517) 636-2446 fax 301-975-3670 fax 517-638-6027 irikura @ enh.nist.gov dfrurip @ dow.com From jkl@ccl.net Mon May 13 13:52:42 1996 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.7.1/950822.1) id NAA28787; Mon, 13 May 1996 13:30:09 -0400 (EDT) Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.7.1/950822.1) id NAA18671; Mon, 13 May 1996 13:29:56 -0400 (EDT) From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id NAA01490; Mon, 13 May 1996 13:29:54 -0400 Date: Mon, 13 May 1996 13:29:54 -0400 Message-Id: <199605131729.NAA01490@krakow.ccl.net> To: chemistry@www.ccl.net Subject: ACES II/ab initio workshop in June (Gainesville, FL) Cc: jkl@ccl.net, lindsay@qtp.ufl.edu Dear CCL subscribers, Rod Bartlett and the authors of ACES II are tentatively planning a fourth ACES II, and ab initio quantum chemistry workshop, to be held in June, at the University of Florida, Gainesville, FL. Through a cooperative arrangement with IBM, the workshop will be conducted on the new IBM 39H workstations. he tuition for the three and one-half day course is $500. Housing will be available at the Reitz Union hotel on campus at $30-40 a day. The intent of this message is to inquire whether there is sufficient interest to finalize the dates of the proposed workshop. Attendance is limited to 20 people. If interested, please contact aces2@qtp.ufl.edu." Denise Lindsay lindsay@qtp.ufl.edu