From chemistry-request@www.ccl.net Thu Feb 25 09:06:31 1999 Received: from earth.ox.ac.uk (darwin.earth.ox.ac.uk [163.1.22.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA29530 Thu, 25 Feb 1999 09:05:44 -0500 (EST) Received: from metropolis.earth.ox.ac.uk (metropolis [163.1.22.59]) by earth.ox.ac.uk (8.9.1a/8.9.1) with SMTP id OAA27517; Thu, 25 Feb 1999 14:05:10 GMT From: Keith Refson MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <14037.22677.427440.751227@gargle.gargle.HOWL> Date: Thu, 25 Feb 1999 14:05:09 +0000 (GMT) To: Proynov Emil Cc: chemistry@www.ccl.net Subject: CCL:G:Comment on DFT & Hydrogen bonds In-Reply-To: References: X-Mailer: VM 6.67 under 20.4 "Emerald" XEmacs Lucid Content-Transfer-Encoding: 7bit Proynov Emil writes: > I also find that the old good GGA BP is not that bad for systems like > H2O dimer and HF dimer as far as energetics concern (it just gives a bit > shorter O...H and F...H distances). Is 0.14eV good or bad? The reason I ask will become apparent if you read D. R. Hamman, Phys. Rev. B 55(16) R10157-10160 (1997) In this paper Hamman compares the sublimation energies of Ice with various functionals. (Although his claimed experimental value is a bit suspect at 0.58eV. I thought is was 0.491). Keith Refson -- ------------------------------------------------------------------------------ Email: Keith.Refson@ | Tel: +44 1865 272026 | Dr Keith Refson, | earth.ox.ac.uk | Fax: +44 1865 272072 | Dept of Earth Sciences | | Parks Road, Oxford OX1 3PR, UK| ------------------------------------------------------------------------------