From chemistry-request@server.ccl.net Tue Mar 21 11:53:03 2000 Received: from kasei.materials.ox.ac.uk (kasei.materials.ox.ac.uk [163.1.64.46]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA10426 for ; Tue, 21 Mar 2000 11:53:00 -0500 Received: from localhost (hfield@localhost) by kasei.materials.ox.ac.uk (8.9.3/8.9.3) with ESMTP id QAA07509 for ; Tue, 21 Mar 2000 16:55:39 GMT X-Authentication-Warning: kasei.materials.ox.ac.uk: hfield owned process doing -bs Date: Tue, 21 Mar 2000 16:55:39 +0000 (GMT) From: Andrew Horsfield X-Sender: hfield@kasei.materials.ox.ac.uk Reply-To: Andrew Horsfield To: Computational Chemistry List Subject: GGA - Perdew, Burke and Ernzerhof Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am trying to implement the GGA functional of Perdew, Burke and Ernzerhof (Phys. Rev. Lett. 77, 3865 (1996)). It would appear that the functional derivative of the gradient correction for the correlation energy (i.e. the gradient correction to the correlation potential) diverges for a fully spin polarized system (zeta = +/-1). The paper cites atomization energies for hydrogen, so there must be some way around this. Has anyone implemented this functional and solved this problem? Cheers, Andrew +----------------------------------------------------+ Andrew Horsfield e-mail: horsfield@fecit.co.uk FECIT, 2 Longwalk Road, Stockley Park, Uxbridge, Middlesex UB11 1AB, United Kingdom. phone: +44-(0)181-606-4653 FAX: +44-(0)181-606-4422 +----------------------------------------------------+