From owner-nwchem-users@emsl.pnl.gov Fri Jan 21 13:22:19 2005 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id j0LLMJe6008300 for ; Fri, 21 Jan 2005 13:22:19 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j0LLMJEX008299 for nwchem-users-outgoing; Fri, 21 Jan 2005 13:22:19 -0800 (PST) Date: Fri, 21 Jan 2005 16:21:36 -0500 From: Edward Sanville Subject: WFN file output for Bader's Atoms in Molecules analysis? In-reply-to: <8c02c34505012106254207d978@mail.gmail.com> Cc: nwchem-users@emsl.pnl.gov Message-id: <41F17260.6060805@dartmouth.edu> MIME-version: 1.0 Content-type: text/plain; charset=ISO-8859-1; format=flowed Content-transfer-encoding: 7bit X-Accept-Language: en-us, en User-Agent: Mozilla Thunderbird 0.8 (Windows/20040913) X-Disclaimer: This message was received from outside Dartmouth's BlitzMail system. X-MailScanner: Found to be clean by mailhub.Dartmouth.EDU X-MailScanner-From: edward.j.sanville@dartmouth.edu References: <8c02c34505012106254207d978@mail.gmail.com> Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hello NWChem Users, I'm wondering if there's any way to get NWChem to write MO data to a ".wfn" file for use with Richard Bader's AIMPAC or another program which produces electron density, gradient, and lagrangian plots? I am aware that gaussian uses the "output=wfn" directive to accomplish this task, but I would rather not use gaussian if I can use NWChem instead. In addition, NWChem handles the systems I am dealing with much more robustly than Gaussian. Thank you, Ed Sanville