From owner-nwchem-users@emsl.pnl.gov Fri Oct 19 06:08:31 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id l9JD8Uuc025409 for ; Fri, 19 Oct 2007 06:08:31 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id l9JD8UFU025408 for nwchem-users-outgoing-0915; Fri, 19 Oct 2007 06:08:30 -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: 5.2 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAMJJGEfRVca6mGdsb2JhbACOVwIBAQcCCBEWgSk X-IronPort-AV: E=Sophos;i="4.21,300,1188802800"; d="scan'208";a="34941001" DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=gmail.com; s=beta; h=domainkey-signature:received:received:message-id:date:from:to:subject:in-reply-to:mime-version:content-type:content-transfer-encoding:content-disposition:references; bh=m/Dc7PHce79CAz13FaGbOhqgUsSl4vMA9i4vql0iN8c=; b=EY3SuvSQfx16QsHZ+vLM5SirWqeKuMWmgYElm26PFyBCLERPNLUD3b3ZYzv9EohlQlYZZZHlak29jGTw1OU6I6Fv1pZcppm/7/jqnB6wnpis/J872hCZrFFr2/qttK6cPpdT0wpZieFXdCumGeVA0mnyBUSO8WVHEIIgTpMnJY8= DomainKey-Signature: a=rsa-sha1; c=nofws; d=gmail.com; s=beta; h=received:message-id:date:from:to:subject:in-reply-to:mime-version:content-type:content-transfer-encoding:content-disposition:references; b=p56LaW6T7X+5CnO2BxLuQGI3eazmqRJXcGfOjOSrkfCiIdP/LFRf9aIdVNQYHLDdu8pEOBPQqNodzmGeE2nWFgLWNV5/EYtQ5tlJWtT+SY/dsUBtsWgECpzkB+WL4c5DdAPIhgTGg+eiJJXMj+Yr4K7WWER4t1S+thOVF98S51U= Message-ID: <96f4bb620710190608l52a2abu2c2d1414d736762@mail.gmail.com> Date: Fri, 19 Oct 2007 08:08:17 -0500 From: "Jeff Hammond" To: "Arvydas Tamulis" , "NWChem Users" Subject: Re: [NWCHEM] Minesota potentials for Ru complexes In-Reply-To: <20071019100059.W29605@mserv.itpa.lt> MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline References: <20071019100059.W29605@mserv.itpa.lt> Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk See the M06 XC Functionals page on the website: http://www.emsl.pnl.gov/docs/nwchem/support/faq/m06.html These input commands do what you might expect: xc m06-L xc m06-hf xc m06 xc m06-2x one you apply the patch, of course. Best, Jeff On 10/19/07, Arvydas Tamulis wrote: > Dear Colleagues, > > We have calculated spectrum and oscillator strengths of D3 symmetry > complex [Ru(bpy)3]2+ and other [Ru(bpy)2(bpyX]2+ derivatives > using TDDFT B3LYP with the LanL2DZ basis set and IEFPCM or COSMO water > solvent shell models in Gaussian03 or ORCA program packages. > We have received for Ru(bpy)3]2+ two singlet-E lines: 456.18 nm > (0.0140 oscillator strength) and 435.61 nm (0.1373 oscillator strength). > > Experiment of [Ru(bpy)3]2+ derivatives gives two peaks: > one at about 450 nm (intensity 1.0 arbitrary units) and the > other near 430 nm (intensity 0.6 arbitrary units) > therefore the values of our calculated intensities are reversible in > comparison with experiment. > The values of our calculated intensities are also reversible > in comparison with experiment for other [Ru(bpy)2(bpyX]2+ derivatives. > Oscillator strength calculations done by G03 and ORCA are exactly the same > reversible calculating with PBEPBE potential using 6-311G* basis set. > > Professor Truhlar advised me to use Minesota potentials MO6 or M05 > installed in NWChem (see his letter below). > > My question is: How to apply to Minesota potentials MO6 or M05 in NWChem? > Maybe: > > basis > C library LanL2DZ (maybe it is necessary to write lanl2dz ?) > Ru library LanL2DZ > N library LanL2DZ > H library LanL2DZ > end > > dft > xc m06 > end > > tddft > nroots 10 > end > > task tddft energy > > ************************************************ > Date: Wed, 18 Jul 2007 01:58:55 -0500 > From: Donald G. Truhlar > To: Arvydas Tamulis > Cc: Yan Zhao > Subject: Re: Problems with TDDFT > > Dear Dr. Tamulis, > > TDDFT of metal-containing systems is very hard, as you know. > > For spectroscopy of non-metal systems, we recommend M06-HF. (If there are > no charge transfer states, M06-2X is better.) > > For metals we recommend MO6 or M05. > > Our Gaussian license prevents our sharing our MN-GFM package, but you > might > ask Gaussian, Inc. when they will release our functionals. > > Meanwhile our functionals are available in Q-Chem, NWChem, and Jaguar. > > See http://comp.chem.umn.edu/info/DFT.htm. > > See also publication 773 at http://t1.chem.umn.edu/Truhlar/JA06_07.htm > > Don Truhlar > ************************************************ > > Thanking you in advance for all advises. > With best regards, > Arvydas Tamulis > ******************************************************************* > Arvydas Tamulis > > Doctor of Natural Sciences, senior researcher > > Institute of Theoretical Physics and Astronomy, Vilnius University, > Theoretical Molecular Electronics and Spintronics Research Group, > rooms 332 and 453, A. Gostauto 12, Vilnius 01108, Lithuania > e-mails: tamulis@itpa.lt or arvydas_tamulis@yahoo.com > WEBsite: http://www.itpa.lt/~tamulis/ > fax: +370-5-2125361 > Phone: +370-5-2620861 > Home address: Didlaukio 27-40, Vilnius 08320, Lithuania > Mobile phone: +370-69919397 > ******************************************************************* > -- Jeff Hammond The University of Chicago