From owner-nwchem-users@emsl.pnl.gov Mon Feb 12 02:47:12 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l1CAlBHW029675 for ; Mon, 12 Feb 2007 02:47:12 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l1CAlB9r029674 for nwchem-users-outgoing-0915; Mon, 12 Feb 2007 02:47:11 -0800 (PST) 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: 3.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAPrTz0WYWAcfh2dsb2JhbACOVwEIDiqRaQEBAQ X-IronPort-AV: i="4.13,312,1167638400"; d="scan'208"; a="20164629:sNHT26896345" Message-Id: <45D05393.11F0.001D.0@empa.ch> X-Mailer: Novell GroupWise Internet Agent 7.0.1 Date: Mon, 12 Feb 2007 11:46:27 +0100 From: "Daniele Passerone" To: Subject: [NWCHEM] Hartree Fock periodic system Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Disposition: inline X-Virus-Scanned: by amavisd-new Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear Nwchem users, I have two questions concerning the possibility of performing unrestricted hartree fock calculations in a periodic system. My questions are: 1) can nwchem perform an hartree fock optimization for a 3d periodic system? 2) can nwchem afford a charged periodic system, where the nonzero total charge is for example compensated by a background uniform charge of opposite sign? Our goal is to study a hole formation in silica alpha-quartz, by removing an electron from the system. Many thanks in advance for your help or advice, Daniele Passerone