From chemistry-request[ AT ]server.ccl.net Wed May 7 13:04:32 2003 Received: from nature.Berkeley.EDU ([128.32.175.19]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h47H4Vt16339 for ; Wed, 7 May 2003 13:04:31 -0400 Received: from localhost (localhost [127.0.0.1]) by nature.Berkeley.EDU (Postfix) with ESMTP id 19CB626127F for ; Wed, 7 May 2003 10:04:32 -0700 (PDT) Received: from nature.Berkeley.EDU ([127.0.0.1]) by localhost (nature.Berkeley.EDU [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 02949-07 for ; Wed, 7 May 2003 10:04:31 -0700 (PDT) Received: from nature.berkeley.edu (localhost [127.0.0.1]) by nature.Berkeley.EDU (Postfix) with SMTP id 61070261361 for ; Wed, 7 May 2003 10:04:04 -0700 (PDT) Received: from 128.32.27.14 (SquirrelMail authenticated user moconnor) by nature.Berkeley.EDU with HTTP; Wed, 7 May 2003 10:04:04 -0700 (PDT) Message-ID: <1101.128.32.27.14.1052327044.squirrel \\at// nature.Berkeley.EDU> Date: Wed, 7 May 2003 10:04:04 -0700 (PDT) Subject: summary of DFT and H-bonding From: " Mary V. O'Connor" To: "computational chemistry" X-Priority: 3 Importance: Normal X-Mailer: SquirrelMail (version 1.2.11) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Virus-Scanned: by amavisd-new at nature.berkeley.edu In response to my question about the suitability of various functionals to handle hydrogen bonding, I received the following replies: 1.)J. Spanget-Larsen: Chem.Phys. 24 (1999) 2.) Jim Kress' site on his work on the water dimer: http://www.kressworks.com/Research/Quantum_Chemistry The actual URL is quite long, but a search using www.kressworks.com pulls up the site listing. The site itself is quite informative and beautifully designed. 3.)George Papamokos suggested J. Chem. Phys. (2001) 114 (9) 3949. I also found a reference for anyone who is approaching 3D ab initio periodic structure programs for the first time: Rev. Mod. Phys. Vol. 64 Number 4 1045-1097. This review covers a lot of ground. It might not be the most recent, but it certainly is a quite comprehensive guide to the concepts and theories in modelling the solid state. Thanks to everyone who answered my questions. Mary Mary V. O'Connor, Ph.D. Rm. 235 Hilgard Hall University of California Berkeley, CA 94720