From owner-nwchem-users@emsl.pnl.gov Fri Nov 2 08:41:05 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 lA2Ff4BG025619 for ; Fri, 2 Nov 2007 08:41:05 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id lA2Ff3W8025618 for nwchem-users-outgoing-0915; Fri, 2 Nov 2007 08:41:03 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: No_SBRS X-Ironport-SBRS: None X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ao8CAHPhKkeBSgvr/2dsb2JhbAA X-IronPort-AV: E=Sophos;i="4.21,363,1188802800"; d="scan'208";a="54470100" Mime-Version: 1.0 (Apple Message framework v752.2) Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Message-Id: <8EC18EE0-0827-4606-AFDB-D6EBBCE881A6@nd.edu> Content-Transfer-Encoding: 7bit From: Dan Chipman Subject: [NWCHEM] dplot Date: Fri, 2 Nov 2007 11:40:59 -0400 To: nwchem-users@emsl.pnl.gov X-Mailer: Apple Mail (2.752.2) X-OriginalArrivalTime: 02 Nov 2007 15:40:39.0059 (UTC) FILETIME=[B7FAB630:01C81D66] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk I would like to get plots of a number of udft alpha and beta orbitals, both occupied and virtual. For this I apparently need to use dplot to produce gaussian-like cube files. But the manual does not make it clear in detail how to do this. Do I need to set up a separate dplot task for every individual orbital that is desired, or can they all be done in one task? Or perhaps one can do all the desired alpha orbitals in one task and all the desired beta orbitals in another task? And do I need to produce a separate cube file for every orbital? Dan Chipman