From owner-nwchem-users@emsl.pnl.gov Wed Feb 14 22:05:19 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 l1F65IjU010928 for ; Wed, 14 Feb 2007 22:05:19 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l1F65ICQ010927 for nwchem-users-outgoing-0915; Wed, 14 Feb 2007 22:05:18 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: Med_Throttle X-Ironport-SBRS: -1.9 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Aj0KABeH00VCxGTzUWdsb2JhbACOZQEUD5MDAQEB X-IronPort-AV: i="4.14,173,1170662400"; d="scan'208"; a="20463719:sNHT16888228" DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; h=X-YMail-OSG:Received:Date:From:Subject:To:In-Reply-To:MIME-Version:Content-Type:Content-Transfer-Encoding:Message-ID; b=4lR7OwdfGSJ/TtfhyRuXlUMvgQPlh00tqmyVeQioJ5wDF4E/8xLfPfw/w8zIDeUxk2QF7H/E5yFVmrncR4vKNTNiX/z6gmk/6A/SoFf5GDHPCwzkhrNftIXgMNh8HOG5SlNn3gBditRTmYlmBCC5zXntowTaKg+i0D09RGcrtoA=; X-YMail-OSG: quujWBUVM1n.mVhZOWTpXSGapMnsAgYMpERVfuPQVKeUMSJoq6FvIeUDrrOde2SMtJr0q2RS.QJTAhwxA0jCd_dR2pPmIkz.oSlQw6uwib3FZce0p3R2xg-- Date: Wed, 14 Feb 2007 22:05:13 -0800 (PST) From: Francesco Pietra Subject: Re: [Fwd: Re: Fwd: [NWCHEM] Hartree Fock periodic system] To: Eric Bylaska , nwchem-users@emsl.pnl.gov In-Reply-To: <45D2A065.8050004@pnl.gov> MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Message-ID: <347903.99472.qm@web58910.mail.re1.yahoo.com> Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Do these capabilities of PSPW extend to large isolated molecules (singlet or triplet), too? Which obviously are of my interest. Thanks francesco pietra --- Eric Bylaska wrote: > > > Date: Mon, 12 Feb 2007 16:33:42 -0800 (PST) > From: Kiril Tsemekhman > To: Daniele Passerone > CC: "Bylaska, Eric J" > Subject: Re: Fwd: [NWCHEM] Hartree Fock periodic > system > > > Daniele, > > The answers to both of your question are positive. > You can do > unrestricted HF (and even hybrid DFT functional) > with the PSPW > (pseudopotential-based plane-wave) NWchem DFT code > for periodic systems. > And the charged systems are treated as usual by > adding a compensating > homogeneous background charge. I think we've studied > the holes in > alpha-quartz using either hybrid DFT or > self-interaction corrected DFT. > > Kiril Tsemekhman > > > > On Mon, 12 Feb 2007, Bill Schief wrote: > > > > > > > Begin forwarded message: > > > >> From: "Daniele Passerone" > > >> Date: February 12, 2007 2:46:27 AM PST > >> To: > >> Subject: [NWCHEM] Hartree Fock periodic system > >> > >> 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 > > > > --- > > Bill Schief > > Department of Biochemistry > > Box 357350 > > University of Washington > > Seattle, WA 98195 > > > > schief@u.washington.edu > > Phone: (206) 616-7542 > > FAX: (206) 685-1792 > > > > > > > > > ____________________________________________________________________________________ Don't pick lemons. See all the new 2007 cars at Yahoo! Autos. http://autos.yahoo.com/new_cars.html