From owner-nwchem-users@emsl.pnl.gov Tue Aug 26 14:40:17 2008 Received: from odyssey.emsl.pnl.gov (localhost.pnl.gov [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m7QLeG4s011180 for ; Tue, 26 Aug 2008 14:40:17 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m7QLeGmY011179 for nwchem-users-outgoing-0915; Tue, 26 Aug 2008 14:40:16 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 5.4 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AtsAANMUtEjRVcbpmmdsb2JhbACRcT4BAQEBAQgFCAcRA6Bbh0EBAg X-IronPort-AV: E=Sophos;i="4.32,273,1217833200"; d="scan'208";a="82062815" DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=gmail.com; s=gamma; h=domainkey-signature:received:received:message-id:date:from:to :subject:cc:in-reply-to:mime-version:content-type :content-transfer-encoding:content-disposition:references; bh=TyQ2+KmL0tG1VIMdpO3eH+6KJncXYJPEtYwKWTzQmk4=; b=YLx6tfli6ooQioFzCdl3QciXgr9v5DOpSQ2WsJ6CaaOYh1V9rXD3isg0X1qIQcG7ZK d9UnVWoIsU5D30V7V3COvX+5mF/YX1VyqKgy4sm420w0BV5cSBYm+0pM6mjtcU/uWJm1 iw1eOsIBCccFvZohRx3Gjm1YZmfRT5s08DKm4= DomainKey-Signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=message-id:date:from:to:subject:cc:in-reply-to:mime-version :content-type:content-transfer-encoding:content-disposition :references; b=Ed/060VdFsr44wKaZdCE6Zy74gwgLZLlc/zfHQS0FNLtTARWFpxE3QVycoEBlTLOrH XwwQ0MQ/IbI4J1m9RZ0gDU4MXgLegI1XtU6fTgRRgCg1DBCqyjSjm4s1pyCNWnxc7QAB maDzU3zqUg1avTvAl/pOSP9AfVuiv7mxWylYk= Message-ID: <96f4bb620808261440j3352f3c2j200e50a5b97aa8d2@mail.gmail.com> Date: Tue, 26 Aug 2008 16:40:06 -0500 From: "Jeff Hammond" To: "Thomas Sadowski" Subject: Re: [NWCHEM] DFT for Periodic Systems Cc: nwchem-users@emsl.pnl.gov In-Reply-To: MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline References: Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Tom, The XC functionals available for plane-wave DFT calculations are given in User Manual 36.1. Here is the list for reference: XC (Vosko || LDA || PBE96 || revPBE || HF || PBE0 || revPBE0 || LDA-SIC || LDA-SIC/2 || LDA-0.4SIC || LDA-SIC/4 || LDA-0.2SIC || PBE96-SIC || PBE96-SIC/2 || PBE96-0.4SIC || PBE96-SIC/4 || PBE96-0.2SIC || revPBE-SIC || revPBE-SIC/2 || revPBE-0.4SIC || revPBE-SIC/4 || revPBE-0.2SIC || default Vosko) Best, Jeff On Tue, Aug 26, 2008 at 4:18 PM, Thomas Sadowski wrote: > Hello all, > > > I am a new to NWChem and am interested in it primarily for periodic systems. > Looking through the user guide, it is clear that numerous XC functionals > exist for molecular DFT. Am I to assume that these funtionals may also be > used for periodic systems as well, as implemented using the plane wave > pseudopotential approach? At this time I am only interested in bulk systems. > Furthermore, I would also welcome any advice from the community for > achieving this end. > > > > Thank you in advance > > Tom Sadowski > University of Connecticut > > ________________________________ > Get ideas on sharing photos from people like you. Find new ways to share. > Get Ideas Here! -- Jeff Hammond The University of Chicago http://home.uchicago.edu/~jhammond/