From gaussian.com!moses@lorentzian.com Thu Aug 15 11:28:00 EDT 1996 Message-Id: From: gaussian.com!moses@lorentzian.com (David Moses) Subject: Exploring Chemistry with Electronic Structure Methods To: jhblist@uunet.uu.net Date: Thu, 15 Aug 1996 09:31:53 -0400 (EDT) SECOND EDITION OF EXPLORING CHEMISTRY NOW AVAILABLE The second edition of Exploring Chemistry with Electronic Structure Methods, by James B. Foresman and AEleen Frisch, had just been published. It is a thoroughly revised and expanded version of the previous work. For this second edition, the authors have expanded the previous text and added new material throughout the book. Thye have also added many new exercises to most chapters covering advanced aspects of the current topic. This material constitutes an advanced track through the work. Experienced researchers may wish to examine the advanced track even in the earlier, more elementary chapters where the basic concepts are very familiar. New topics covered include the following: * Predicting NMR properties * New methods for geometry optimizations * Locating transition structures * Available methods, from semi-empirical through QCISD * Density functional theory * Gaussian-2 theory and variations * Complete Basis Set (CBS) methods * Relative accuracies and costs of various model chemistries * CASSCF calculations of excited state systems * New SCRF solvation models * SCF and DFT stability calculations Table of Contents CHAPTER TOPIC 1 Computational Models and Model Chemistries 2 Single Point Energy Calculations 3 Geometry Optimizations (minima and TS) 4 Frequency Calculations 5 Basis Set Effects 6 Selecting Theoretical Methods (AM1, PM3 to QCISD, DFT) 7 High Accuracy Thermochemistry (G1, G2, CBS) 8 Studying Chemical Reactions and Reactivity 9 Modeling Excited States (CIS and CASSCF) 10 Modeling Systems in Solution (I-PCM and SCI-PCM) A The Theoretical Background B Overview of Gaussian Input Exploring Chemistry with Electronic Structure Methods, Second edition. by James B. Foresman and AEleen Frisch. 354 pages. Published by Gaussian, Inc., Pittsburgh, PA, USA. voice: 412-279-6700; fax: 412-279-2118 email: info@gaussian.com Soft cover: $ 42.00 ISBN 0-9636769-3-8 Hard cover: $100.00 ISBN 0-9636769-4-6 [available 9/96] ** Note that most previous purchasers of Gaussian 94 and G94W will be sent a free soft cover copy of Exploring Chemistry automatically **