From chemistry-request@server.ccl.net Sat Oct 28 14:28:18 2000 Received: from hermes.iupui.edu (hermes.iupui.edu [134.68.220.31]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA02260 for ; Sat, 28 Oct 2000 14:28:18 -0400 Received: from macgw.chem.iupui.edu (macgw.chem.iupui.edu [134.68.137.71]) by hermes.iupui.edu (8.9.3/8.9.3/1.2IUPUIPO) with SMTP id NAA02852 for ; Sat, 28 Oct 2000 13:28:19 -0500 (EST) Message-ID: Date: 28 Oct 2000 13:47:09 -0500 From: "Boyd" Subject: RCC Vol. 16 To: "OSC CCL" X-Mailer: Mail*Link SMTP for Quarterdeck Mail; Version 4.1.0 Hello, Volume 16 of REVIEWS IN COMPUTATIONAL CHEMISTRY has been published. Four chapters present tutorials and reviews on: o Diversity analysis and combinatorial library design o Artificial neural networks and their use in chemistry o Force fields for materials modeling o Free energy calculations for predicting ligand binding affinities The featured authors are: Atul Agarwal, David E. Clark, Mark D. Erion, Clive M. Freeman, Jšrg-RŸdiger Hill, Richard A. Lewis, Keith L. Peterson, Stephen D. Pickett, M. Rami Reddy, and Lalitha Subramanian. The ISBN of Vol. 16 is 0-471-38667-7. Copies of this and other recent volumes may be obtained for inspection by ordering from Wiley http://www.wiley.com/ More information about the books can be found at http://chem.iupui.edu/rcc/rcc.html. Thanks, Don Donald B. Boyd, Ph.D. Editor, Reviews in Computational Chemistry Editor, Journal of Molecular Graphics and Modelling (published in affiliation with the ACS Computers in Chemistry Division) Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Telephone 317-274-6891, FAX 317-274-4701 E-mail boyd@chem.iupui.edu From chemistry-request@server.ccl.net Sat Oct 28 20:57:06 2000 Received: from ou043085.otago.ac.nz (root@ou043085.otago.ac.nz [139.80.43.85]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA03962 for ; Sat, 28 Oct 2000 20:57:03 -0400 Received: from localhost (geoff@localhost) by ou043085.otago.ac.nz (8.10.1/8.10.1) with ESMTP id e9T0u8x01876 for ; Sun, 29 Oct 2000 13:56:08 +1300 Date: Sun, 29 Oct 2000 13:56:08 +1300 (NZDT) From: Geoff Low To: chemistry@ccl.net Subject: CP-estimated BSSE for QCISD Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi. I have done some QCISD calculations with water clusters and I find that even with a reasonable basis set (6-311++G(2d,2p)) the CP-estimate for the BSSE is relatively large. This is not repeated for either B3LYP or HF calculations with the same basis set (se below). Has anyone done some work on this or could explain this? Does have to do with the size consistency of the QCISD method? The sizes of the CP-estimates for the BSSE (in water dimer): HF 7.3% BLYP 7.9% B3LYP 7.0% QCISD 16.0% Thanks, Geoff Low