From owner-nwchem-users@emsl.pnl.gov Wed Oct 29 06:52:54 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 m9TDqrAx004248 for ; Wed, 29 Oct 2008 06:52:54 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m9TDqrVl004247 for nwchem-users-outgoing-0915; Wed, 29 Oct 2008 06:52:53 -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: 4.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Aq0AACgHCEmAzQXIkWdsb2JhbACUBgEBAQEJCwoHEQWuEwEJhk2DfIJVfA X-IronPort-AV: E=Sophos;i="4.33,506,1220252400"; d="scan'208";a="85402189" Message-ID: <49086AAC.7080709@buffalo.edu> Date: Wed, 29 Oct 2008 09:52:44 -0400 From: Jason Benedict User-Agent: Thunderbird 2.0.0.17 (Windows/20080914) MIME-Version: 1.0 To: NWChem List Subject: [NWCHEM] Visualizing orbitals Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-PM-EL-Spam-Prob: : 8% Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk All, I was wondering if anyone would mind sharing their preferred methods and relevant details for visualizing molecular orbitals from NWChem output files, e.g. visualization programs, required instructions in NWChem input file, necessary file conversions? Is dplot always necessary? I'm finding myself jumping through a lot of hoops and am hoping there is an easier/prettier way... Thanks, Jason -- ************************************* Jason B. Benedict, Ph.D. Postdoctoral Research Associate University at Buffalo The State University of New York Department of Chemistry, North Campus 738 Natural Sciences Complex Buffalo, NY 14260-3000, USA E-mail: jbb6@buffalo.edu Tel.: +1 (716) 645-6800 x.2233 Fax : +1 (716) 645-6948 ***************************************