From owner-nwchem-users@emsl.pnl.gov Sat Jul 19 13:05:52 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 m6JK5pbe009863 for ; Sat, 19 Jul 2008 13:05:52 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m6JK5pKF009862 for nwchem-users-outgoing-0915; Sat, 19 Jul 2008 13:05:51 -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: 2.4 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AiwBAAjmgUhIDtyffGdsb2JhbACRfUMBAQsDBAYHEQOVdIUz X-IronPort-AV: E=Sophos;i="4.31,215,1215414000"; d="scan'208";a="55561806" 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=bNuESdP1T6PagaOY+P2Zp+iqkoKXUlA6On6HTDuV5WA=; b=M2GcafO3d96uEvr6bhlb7NdfwSHKME3n4hA46bfs92sS6Gsy3OiWtxWL/5HJD/NqAT upzf2FFJ0NN/k10X2N0WA98hhUrGidQbcpT0WDcFWCw1EfplydlwjZ4JMhnhOfAdkjq/ FGDX4YmOIWNK9dmN3Meha5ilBxCfylnRNgnHM= 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=h9JoANfrmhaeFK/538IZMny/hJ+Eqvm80P5LC1lYIVGtLRV4zREH7cSYnodAzvFDog W9MXA75jqvDvY5xMPCsmVp4p2G06NDj7T/QdaMcV1CmOyVuFCvnvLS4VyG8tRDyM/ILj p18CKZPvsdnLbLrYK5kkjpPlTJEWTsc1PzxwU= Message-ID: <96f4bb620807191305v3083fc88uf36110b2b08c223c@mail.gmail.com> Date: Sat, 19 Jul 2008 15:05:47 -0500 From: "Jeff Hammond" To: "Josh Plumley" Subject: Re: [NWCHEM] TD-DFT with M06 and M06-L 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 In short, no. This topic comes up frequently. Here's one example with more information: http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2007/10/0065.RE:_NWCHEM_Minesota_potentials_for_Ru_co Best, Jeff On Sat, Jul 19, 2008 at 2:02 PM, Josh Plumley wrote: > Dear NWChem users, > > Is it at all possible to perform TD-DFT calculations with the M06 and > M06-L DFT method within NWCHEM 5.1? Any insight would be appreciated. > Thanks for your time. > > -- > Joshua Plumley > -- Jeff Hammond The University of Chicago http://home.uchicago.edu/~jhammond/