From owner-nwchem-users@emsl.pnl.gov Wed Jan 10 08:00:59 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 l0AG0wv1002716 for ; Wed, 10 Jan 2007 08:00:59 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l0AG0vNL002715 for nwchem-users-outgoing-0915; Wed, 10 Jan 2007 08:00:57 -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: AgAAANabpEWbuSwMh2dsb2JhbACNPgEBCQ4q X-IronPort-AV: i="4.13,168,1167638400"; d="scan'208"; a="11410001:sNHT24954762" Message-ID: <1168444859.45a50dbb17920@webmail.unimore.it> Date: Wed, 10 Jan 2007 17:00:59 +0100 From: smigliore@unimo.it To: "Golab, Joseph T" Cc: nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] Basis Set Reference Guide References: <75FA4400DD7A904A9014736B7941597D7D047F@IN1CPLVEX002.in1.ad.innovene.com> In-Reply-To: <75FA4400DD7A904A9014736B7941597D7D047F@IN1CPLVEX002.in1.ad.innovene.com> MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.8 X-Originating-IP: 87.17.165.218 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Joe, you can access to the section "A. Standard Basis Sets" in the manual and just click the link "EMSL Gaussian Basis Set library". Hi Agostino Scrive "Golab, Joseph T" : > NWChem Users: > > Is there a basis set reference guide in either the NWChem or ECCE > documentation or web site? > > For example, is the reference used for the standard "STO-3G" basis set > in NWChem listed somewhere that is easily accessible? (Please don't > answer "the library" or "science direct" -- you know what I mean :). > > Obviously for STO-3G it's pretty simple ... but I wonder about the "... > cc-pVTZ ..." type basis sets or even more esoteric the "d-aug-cc-pVQZ" > under Diffuse functions. > > Thanks! > > Joe > _________________________________________ > Joseph T. Golab > Molecular Modeling & Simulation Scientist > INEOS Technologies, Nitriles R&D > Phone: +1 (630) 420-5063 > Cell: +1 (630) 336-0063 > Email: Joseph.Golab@ineos.com > > > ______________________________________________________________________ > This email has been scanned by the MessageLabs Email Security System. > For more information please visit http://www.messagelabs.com/email > ______________________________________________________________________ ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.