From ccl@www.ccl.net Tue Apr 8 14:56:12 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA12196; Tue, 8 Apr 1997 14:15:52 -0400 (EDT) Received: from nz11.rz.uni-karlsruhe.de for Joachim.Schummer@geist-soz.uni-karlsruhe.de by bedrock.ccl.net (8.8.3/950822.1) id OAA17857; Tue, 8 Apr 1997 14:15:34 -0400 (EDT) Received: from ips01 (actually ips01.geist-soz.uni-karlsruhe.de) by nz11.rz.uni-karlsruhe.de with SMTP (PP); Tue, 8 Apr 1997 20:15:31 +0200 Message-ID: <334AF8F5.2072@geist-soz.uni-karlsruhe.de> Date: Tue, 08 Apr 1997 19:03:33 -0700 From: Joachim Schummer Reply-To: Joachim.Schummer@geist-soz.uni-karlsruhe.de Organization: Institut fuer Philosophie, Universitaet Karlsruhe X-Mailer: Mozilla 3.01 [de] (Win16; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Philosophy of Chemistry Journal Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Journal Announcement "Philosophy of Chemistry"! The former Bulletin of the German Working Group "Philosophy and Chemistry" has been extended to an online journal published at the University of Karlsruhe, Germany: HYLE. An International Journal for the Philosophy of Chemistry http://www.uni-karlsruhe.de/~philosophie/hyle.html HYLE is dedicated to all philosophical aspects of chemistry. Detailed informations concerning scientific concept, subscription, and contributing to HYLE are available on the homepage. The former issues (1.1995, 2.1996) as well as a preview of 3.1997 are available. There is also a Collected Bibliography "Philosophy of Chemistry" (more than 1500 titles!) including articles on the history of theories, ideas, and concepts of chemistry. Web sites containing related links, new publications, and current activities in the philosophy of chemistry are in progress. (Please mail anything of interest to me). Regards, Joachim Schummer ------------------------------------------------------------ Dr. Joachim Schummer Institute of Philosophy, University of Karlsruhe Postfach 69 80, D-76128 Karlsruhe, GERMANY From ccl@www.ccl.net Tue Apr 8 14:56:22 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA12131; Tue, 8 Apr 1997 14:06:33 -0400 (EDT) Received: from ns3.umkc.edu for aholder@CCTR.UMKC.EDU by bedrock.ccl.net (8.8.3/950822.1) id OAA17703; Tue, 8 Apr 1997 14:06:22 -0400 (EDT) Received: from holder.chem.umkc.edu by ns3.umkc.edu (5.65v3.2/1.1.10.5/01Jan97-0538PM) id AA32309; Tue, 8 Apr 1997 13:06:22 -0500 X-Mailer: InterCon tcpCONNECT4 4.0.2 (Macintosh) Mime-Version: 1.0 Message-Id: <9704081306.AA20330@134.193.11.2> Date: Tue, 8 Apr 1997 13:06:20 -0500 From: "Andy Holder" To: chemistry@ccl.net Subject: Re: CCL:PM3 AND AM1 FOR H BONDS Content-Type: Text/Plain; charset=US-ASCII Content-Disposition: Inline Netters, In reply to: > 1997 April 8 > > There was a recent question about AM1 vs. PM3 for studying hydrogen > bonds. > > Dr J. J. P. Stewart, the inventor of PM3, tells me that he can't find > a specific ref to this, but Shields has published on the superiority > of PM3 in the last 3 years or so. Some other refs to PM3 cf. AM1 (I > don't know offhand if any of these are on H bonding): > > 1) Extensive comparison: J Computer-Aided Molecular Design, 4 > (1990) Issue 1 (Special issue) ; discusses PM3, AM1 and MNDO > 2) W. Thiel, Tetrahedron, 44 (1988) 7393 > 3) J. J. P. Stewart, J Comp Chem 11 (1990) 543 10 (1989) 209 10 > (1989) 221 12 (1991) 320 > 4) Dewar et al J Comp Chem 11 (1990) 541 > 5) Smith et al J Comp Chem 13 (1992) 640 > 6) In a letter to the Net (1995), Andy Holder (SemiChem) said: PM3 > is better than AM1 for NO2 compounds and usually a little better > for geom's. It is not as good for MO's and is unreliable for > charges. > ------------- > > If you try to optimize the water dimer with PM3, you get the right > geom.; if you use AM1 you get the wrong one. See too "Experiments > in Computational Organic Chemistry", by Hehre, Burke, Shusterman > and Pietro (Wavefunction, 1993), p. 43, where PM3 is recommended > for H-bonded molecules because, it is said, it works better than AM1. There IS a reference that specifically addresses this in a variety of contexts (I know because I wrote it!): Holder, A. J.; Evleth, E. M. in Modeling the Hydrogen Bond; Smith, D. A.; American Chemical Society, Washington, DC, 1994; pp 113. Regards, Andy Holder (Semichem AND UMKC) -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- UUUU UUU MMM MMKK KKKK CCCC | ANDREW J. HOLDER UU U MM MMK K CC CC | Assoc. Prof. of Comp./Org. Chemistry UU U MMM M MK KK CCC | Dept. of Chemistry UU U M MM MK KK CC CC | University of Missouri-Kansas City UUUUU MMM M MMKK KK CCCC | Kansas City, MO 64110 KK | aholder@cctr.umkc.edu K | (816) 235-2293, FAX (816) 235-5502 -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-